-
Notifications
You must be signed in to change notification settings - Fork 0
/
MolID_235.cml
1071 lines (1071 loc) · 82.9 KB
/
MolID_235.cml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_235" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="1.44511544" y3="-5.94022133" z3="0.02515139" formalCharge="0" hydrogenCount="3">
<scalar title="valency" dataType="xsd:string">3.89464</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89464</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.47141</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.36605</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61917</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01237</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.55149</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61917</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.55149</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01237</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23833</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.10299</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02474</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.306074951171875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.03974153874114627</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.618442113658098</scalar>
</atom>
<atom id="a2" elementType="C" x3="0.67204418" y3="-4.64718799" z3="0.08687541" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.58817</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.58817</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.20353</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.79171</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55387</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.04078</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3012</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55387</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3012</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.04078</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10775</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.6024</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.08156</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.424649902343747</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.003114135349350556</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05075586328960767</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.582503749970462</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.324022510861262</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a3" elementType="C" x3="1.34225929" y3="-3.41983302" z3="0.20359753" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89464</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89464</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.28187</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.17651</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60335</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02602</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45888</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60335</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45888</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02602</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.2067</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.91777</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05204</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.1126748046875</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.003114135349350556</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.058459391799435566</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.523046973980223</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.252369127824315</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a4" elementType="C" x3="0.64851954" y3="-2.22193507" z3="0.24371694" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.93193</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.93193</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19464</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12658</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60068</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02619</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43642</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60068</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43642</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02619</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20136</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87283</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05239</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.425849609375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.007394908379582664</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05305443426461163</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.564738995892197</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.30108630537258</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a5" elementType="C" x3="-0.75213307" y3="-2.21161838" z3="0.16741581" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.7028</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7028</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.18986</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.89267</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5558</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03987</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35067</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5558</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35067</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03987</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.11159</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.70134</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07973</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.520761718749998</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.007394908379582664</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.007555097436476701</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.920198811553453</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.72151393505833</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a6" elementType="C" x3="-1.4252897" y3="-3.43126698" z3="0.05635259" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.94853</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.94853</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22055</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.16908</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59844</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02624</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45987</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59844</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45987</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02624</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19687</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.91974</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05247</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.425849609375001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.001036636034980874</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05305443426461163</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.564738995892197</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.30108630537258</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a7" elementType="C" x3="-0.72162828" y3="-4.63152814" z3="0.01652552" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.95631</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.95631</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.23554</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.19184</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60447</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02566</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46579</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60447</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46579</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02566</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20894</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.93158</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05133</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.112674804687499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.001036636034980874</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.058459391799435566</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.523046973980223</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.252369127824315</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a8" elementType="C" x3="-1.52140622" y3="-0.96095692" z3="0.2055982" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83735</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83735</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.06673</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.90407</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5881</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03607</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32787</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5881</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32787</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03607</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1762</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.65574</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07213</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.427179687499999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.09537253077455989</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.028958076614332827</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.211264373741991</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.065024953342656</scalar>
</atom>
<atom id="a9" elementType="N" x3="-0.98438693" y3="0.1923136" z3="0.26763455" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.85917</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.85917</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.46813</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.32729</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.825</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0279</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.81075</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.825</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.81075</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0279</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.65</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.6215</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0558</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.869687500000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.09537253077455989</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.28879978999619366</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.362670244270962</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.728399601903574</scalar>
</atom>
<atom id="a10" elementType="C" x3="-1.85511295" y3="1.35407647" z3="0.31143915" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84837</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84837</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25032</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.09869</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.5882</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02984</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43131</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.5882</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43131</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02984</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1764</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86262</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05967</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.298039062500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06943012191982131</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.629373549705258</scalar>
</atom>
<atom id="a11" elementType="C" x3="-1.38313368" y3="2.4127714" z3="-0.70906696" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.8571</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.8571</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.05339</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91049</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55737</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0491</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.34877</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55737</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.34877</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0491</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.11474</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.69755</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0982</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.08841015625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.09898351366532562</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.91230039712964</scalar>
</atom>
<atom id="a12" elementType="C" x3="-0.08703531" y3="3.10725546" z3="-0.29988938" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.59465</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.59465</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24287</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.83752</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56104</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03908</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31864</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56104</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31864</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03908</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.12208</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.63728</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07816</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">9.578236328125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.006776391091500586</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.017568441770460793</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.841281038043956</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.628308358707654</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a13" elementType="C" x3="-0.05248313" y3="3.87706662" z3="0.86764005" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91784</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91784</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24945</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.16729</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59783</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02628</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45953</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59783</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45953</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02628</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19567</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.91906</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05256</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.214305664062499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.006776391091500586</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05622431352680393</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.540273870189672</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.272203106676946</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a14" elementType="C" x3="1.11084863" y3="4.53053037" z3="1.26010487" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89707</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89707</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.2248</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12187</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59572</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02622</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.439</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59572</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.439</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02622</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19144</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87799</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05244</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.526340332031253</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">6.24088463557246E-5</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06166296922647881</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.498389158275246</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.223263341993318</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a15" elementType="C" x3="2.26517501" y3="4.42708188" z3="0.48619254" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.85871</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.85871</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.24969</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10841</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59435</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0264</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43345</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59435</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43345</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0264</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18871</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.86691</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0528</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.182357666015626</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-6.24088463557246E-5</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06199765604843163</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.495815383685607</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.220342215716785</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a16" elementType="C" x3="2.23741013" y3="3.67401547" z3="-0.68293956" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89386</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89386</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.23608</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12994</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59654</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0263</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44213</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59654</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44213</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0263</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19308</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.88426</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0526</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.526340332031252</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.0010428923525276773</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.06166296922647881</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.498389158275246</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.223263341993318</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a17" elementType="C" x3="1.06858416" y3="3.02303665" z3="-1.07471688" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.92986</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.92986</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22237</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.15223</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59846</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02628</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45137</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59846</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45137</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02628</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19693</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.90274</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05256</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.214305664062499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0010428923525276773</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05622431352680393</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.540273870189672</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.272203106676946</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a18" elementType="O" x3="-1.32542301" y3="1.83454875" z3="-2.01061464" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">1.97002</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.97002</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.50349</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.47351</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.87312</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02878</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.33486</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.87312</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.33486</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02878</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.74624</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.66971</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05755</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.0</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">SP3</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.698455078125001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.38592285806663135</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">3.233993313727995</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.407699627798099</scalar>
</atom>
<atom id="a19" elementType="H" x3="1.950303" y3="-6.04791007" z3="-0.93978498" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 125.2560 Hz, a2; -5.4516 Hz, a3; 2.2355 Hz, a4; -1.8242 Hz, a5; 1.6702 Hz, a6; -1.6971 Hz, a7; 3.0183 Hz, a8; -1.1954 Hz, a10; -0.3666 Hz, a11; 0.3239 Hz, a12; -0.0222 Hz, a13; -0.0029 Hz, a14; -0.0126 Hz, a15; -0.0051 Hz, a16; -0.0030 Hz, a17; 0.0031 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96773</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96773</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08503</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.8827</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42854</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01281</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42854</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01281</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85709</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02562</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97106</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-2.486401265084723:5.183835664832387:120.66087594817836:1.3487171998738319:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.878537475585937</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02786087300306406</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.342749180145669</scalar>
<scalar title="1JCH" dataType="xsd:string">125.2560</scalar>
</atom>
<atom id="a20" elementType="H" x3="0.79107991" y3="-6.80369925" z3="0.15486295" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 126.2658 Hz, a2; -3.8437 Hz, a3; 8.7691 Hz, a4; 1.1665 Hz, a5; -0.0238 Hz, a6; 0.2077 Hz, a7; 5.8587 Hz, a8; -0.1169 Hz, a10; -0.0466 Hz, a11; 0.0013 Hz, a12; -0.0143 Hz, a13; -0.0128 Hz, a14; -0.0142 Hz, a15; -0.0133 Hz, a16; -0.0111 Hz, a17; -0.0099 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97747</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97747</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08325</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89421</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43432</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01279</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43432</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01279</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86864</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02557</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98954</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.9433731556328979:5.573254735760301:121.17438625397313:2.3149407900637016:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.878537475585937</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02786087300306406</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.342749180145669</scalar>
<scalar title="1JCH" dataType="xsd:string">126.2658</scalar>
</atom>
<atom id="a21" elementType="H" x3="2.21601742" y3="-5.97855236" z3="0.79860528" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 126.0269 Hz, a2; -4.7548 Hz, a3; 3.8089 Hz, a4; -0.8852 Hz, a5; 0.8934 Hz, a6; -0.3769 Hz, a7; 5.7464 Hz, a8; -0.7098 Hz, a10; -0.2205 Hz, a11; 0.1735 Hz, a12; -0.0146 Hz, a13; -0.0032 Hz, a14; -0.0069 Hz, a15; -0.0029 Hz, a16; -0.0019 Hz, a17; -0.0000 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97202</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97202</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08494</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88707</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43074</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01279</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43074</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01279</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86148</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02559</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9813</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-1.6925286450391184:5.276939417896415:120.89562713129439:1.7922053864286482:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.878537475585937</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02786087300306406</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.342749180145669</scalar>
<scalar title="1JCH" dataType="xsd:string">126.0269</scalar>
</atom>
<atom id="a22" elementType="H" x3="2.42523192" y3="-3.41106536" z3="0.26739827" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 4.5019 Hz, a2; 1.6338 Hz, a3; 156.6978 Hz, a4; 2.2227 Hz, a5; 7.2831 Hz, a6; -1.1178 Hz, a7; 6.5571 Hz, a8; 0.5434 Hz, a10; -0.0403 Hz, a11; 0.0399 Hz, a12; 0.0039 Hz, a13; 0.0001 Hz, a14; -0.0019 Hz, a15; 0.0065 Hz, a16; 0.0164 Hz, a17; 0.0182 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97684</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97684</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08122</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89563</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43394</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01387</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43394</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01387</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86788</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02774</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98545</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-1.3124939978377625:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.9348374023437485</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0623104599193841</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.55496374155961</scalar>
<scalar title="1JCH" dataType="xsd:string">156.6978</scalar>
</atom>
<atom id="a23" elementType="H" x3="1.17141344" y3="-1.27873744" z3="0.33977513" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.3525 Hz, a2; 7.8659 Hz, a3; 2.1842 Hz, a4; 163.9484 Hz, a5; 0.1606 Hz, a6; 6.6329 Hz, a7; -1.1650 Hz, a8; 3.5623 Hz, a10; 0.1230 Hz, a11; -0.1224 Hz, a12; 0.0819 Hz, a13; 0.0410 Hz, a14; 0.0259 Hz, a15; 0.0290 Hz, a16; 0.0653 Hz, a17; 0.0858 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97556</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97556</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.11074</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.86483</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.41825</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01416</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.41825</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01416</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.83651</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02832</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97894</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.3297306281618688:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.091424804687499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06268857217490185</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.55718485692663</scalar>
<scalar title="1JCH" dataType="xsd:string">163.9484</scalar>
</atom>
<atom id="a24" elementType="H" x3="-2.50883517" y3="-3.44167097" z3="0.00176775" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.2787 Hz, a2; 7.2777 Hz, a3; -1.0752 Hz, a4; 6.1920 Hz, a5; 0.9050 Hz, a6; 155.9420 Hz, a7; 1.6124 Hz, a8; 6.6755 Hz, a10; 0.1384 Hz, a11; -0.1766 Hz, a12; -0.0098 Hz, a13; -0.0181 Hz, a14; -0.0189 Hz, a15; -0.0251 Hz, a16; -0.0181 Hz, a17; -0.0159 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98027</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98027</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08018</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.90008</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43608</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01397</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43608</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01397</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87215</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02793</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98639</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.7532296320383978:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.091424804687499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06268857217490185</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.55718485692663</scalar>
<scalar title="1JCH" dataType="xsd:string">155.9420</scalar>
</atom>
<atom id="a25" elementType="H" x3="-1.26357222" y3="-5.5667952" z3="-0.06855226" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 4.9022 Hz, a2; 1.2154 Hz, a3; 6.4124 Hz, a4; -1.0397 Hz, a5; 6.8410 Hz, a6; 2.0819 Hz, a7; 157.7193 Hz, a8; 0.3102 Hz, a10; 0.0222 Hz, a11; 0.0309 Hz, a12; -0.0248 Hz, a13; -0.0179 Hz, a14; -0.0207 Hz, a15; -0.0207 Hz, a16; -0.0185 Hz, a17; -0.0171 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97918</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97918</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07889</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.9003</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43616</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01399</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43616</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01399</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87232</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02797</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9826</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.8708056818239669:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.9348374023437485</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.0623104599193841</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.55496374155961</scalar>
<scalar title="1JCH" dataType="xsd:string">157.7193</scalar>
</atom>
<atom id="a26" elementType="H" x3="-2.61504456" y3="-1.08054992" z3="0.17973803" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.1126 Hz, a2; 0.1473 Hz, a3; 0.5950 Hz, a4; 4.0027 Hz, a5; 12.2285 Hz, a6; 3.1635 Hz, a7; -0.2455 Hz, a8; 152.6183 Hz, a10; 12.2730 Hz, a11; -0.8921 Hz, a12; 0.0517 Hz, a13; -0.0147 Hz, a14; -0.0523 Hz, a15; -0.0263 Hz, a16; -0.0540 Hz, a17; 0.0233 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98194</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98194</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.06262</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.91932</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.44621</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01345</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.44621</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01345</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.89241</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02691</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97091</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-3.464889113713255:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.09208984375</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08364033813455359</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.684687199715451</scalar>
<scalar title="1JCH" dataType="xsd:string">152.6183</scalar>
</atom>
<atom id="a27" elementType="H" x3="-1.81013736" y3="1.78386509" z3="1.31676842" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.3557 Hz, a2; 0.8076 Hz, a3; -0.7694 Hz, a4; 0.8183 Hz, a5; -2.2718 Hz, a6; 0.8257 Hz, a7; -0.8452 Hz, a8; 5.6123 Hz, a10; 135.6113 Hz, a11; -1.6153 Hz, a12; 1.5030 Hz, a13; 0.5283 Hz, a14; 0.0849 Hz, a15; -0.0940 Hz, a16; 0.0481 Hz, a17; 0.2075 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96539</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96539</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0738</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89158</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43332</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01248</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43332</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01248</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86663</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02495</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.95986</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-2.697810354341854:4.159930484539601:122.307591849893:0.7310600650988732:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.874519531250001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05414879870176746</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.503531570399781</scalar>
<scalar title="1JCH" dataType="xsd:string">135.6113</scalar>
</atom>
<atom id="a28" elementType="H" x3="-2.90189423" y3="1.09660111" z3="0.09475679" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0375 Hz, a2; 0.0068 Hz, a3; -0.0055 Hz, a4; 0.3816 Hz, a5; -0.6739 Hz, a6; 0.0219 Hz, a7; -0.0940 Hz, a8; 10.3393 Hz, a10; 131.2870 Hz, a11; -1.9200 Hz, a12; 6.4459 Hz, a13; 0.0058 Hz, a14; -0.1018 Hz, a15; -0.0255 Hz, a16; 0.3104 Hz, a17; 0.7395 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97337</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97337</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.05286</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.92051</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.44808</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01217</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.44808</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01217</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.89616</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02435</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.96493</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">0.7407994500327817:2.1853926454054005:122.11488185658494:0.9755540029017453:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.874519531250001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05414879870176746</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.503531570399781</scalar>
<scalar title="1JCH" dataType="xsd:string">131.2870</scalar>
</atom>
<atom id="a29" elementType="H" x3="-2.16632016" y3="3.17428816" z3="-0.77182854" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0218 Hz, a2; -0.0535 Hz, a3; -0.0304 Hz, a4; -0.0499 Hz, a5; 0.1836 Hz, a6; 0.0166 Hz, a7; -0.0057 Hz, a8; 0.2518 Hz, a10; -0.3141 Hz, a11; 143.5486 Hz, a12; -3.2278 Hz, a13; 2.3151 Hz, a14; -1.2566 Hz, a15; 1.0132 Hz, a16; -1.0289 Hz, a17; 2.3912 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95593</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95593</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07079</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88514</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43086</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01171</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43086</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01171</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86172</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02342</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97658</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">true</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-7.8126010749491:7.8126010749491:118.87487118953064:4.9E-324:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.269705078125001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06671463378134272</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.580602751896536</scalar>
<scalar title="1JCH" dataType="xsd:string">143.5486</scalar>
</atom>
<atom id="a30" elementType="H" x3="-0.94529973" y3="3.97654528" z3="1.47655456" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0153 Hz, a2; -0.0261 Hz, a3; -0.0155 Hz, a4; -0.0140 Hz, a5; -0.0242 Hz, a6; -0.0219 Hz, a7; -0.0233 Hz, a8; -0.0141 Hz, a10; -0.1419 Hz, a11; 4.5167 Hz, a12; 0.9894 Hz, a13; 152.7242 Hz, a14; 1.1569 Hz, a15; 7.2713 Hz, a16; -1.0085 Hz, a17; 6.3436 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98296</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98296</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07164</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.91132</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.44165</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01401</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.44165</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01401</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.8833</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02802</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98372</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.9788177173320634:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.985652832031252</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06239071261791819</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.555412260024097</scalar>
<scalar title="1JCH" dataType="xsd:string">152.7242</scalar>
</atom>
<atom id="a31" elementType="H" x3="1.11551517" y3="5.12367448" z3="2.16716516" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0139 Hz, a2; -0.0206 Hz, a3; -0.0145 Hz, a4; -0.0140 Hz, a5; -0.0210 Hz, a6; -0.0221 Hz, a7; -0.0237 Hz, a8; -0.0346 Hz, a10; 0.1731 Hz, a11; 0.6803 Hz, a12; 6.9870 Hz, a13; 2.1770 Hz, a14; 157.6081 Hz, a15; 1.8791 Hz, a16; 7.5697 Hz, a17; -1.2525 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97765</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97765</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07716</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.90049</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43634</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.0139</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43634</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.0139</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87269</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.0278</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97901</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.08227492373586642:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.641670166015624</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06202890679509788</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.553292432969889</scalar>
<scalar title="1JCH" dataType="xsd:string">157.6081</scalar>
</atom>
<atom id="a32" elementType="H" x3="3.17288659" y3="4.93545406" z3="0.78886503" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0113 Hz, a2; -0.0185 Hz, a3; -0.0106 Hz, a4; -0.0098 Hz, a5; -0.0298 Hz, a6; -0.0241 Hz, a7; -0.0237 Hz, a8; -0.0369 Hz, a10; -0.4599 Hz, a11; 0.4756 Hz, a12; -1.4276 Hz, a13; 7.6525 Hz, a14; 2.2785 Hz, a15; 158.5227 Hz, a16; 2.0727 Hz, a17; 7.3793 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97863</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97863</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07919</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89944</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.4358</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01392</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.4358</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01392</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87159</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02785</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97898</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">0.6312594175643511:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.469678833007813</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06201869140547364</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.553236294676201</scalar>
<scalar title="1JCH" dataType="xsd:string">158.5227</scalar>
</atom>
<atom id="a33" elementType="H" x3="3.12598482" y3="3.59541562" z3="-1.29862545" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0067 Hz, a2; -0.0103 Hz, a3; -0.0012 Hz, a4; 0.0081 Hz, a5; -0.0148 Hz, a6; -0.0181 Hz, a7; -0.0220 Hz, a8; -0.0224 Hz, a10; 0.1850 Hz, a11; 0.3606 Hz, a12; 7.0956 Hz, a13; -1.2747 Hz, a14; 7.6603 Hz, a15; 1.9809 Hz, a16; 157.6175 Hz, a17; 2.6120 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9777</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9777</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07822</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89948</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43587</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01387</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43587</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01387</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87174</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02774</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98105</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.38228379961834946:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.641670166015624</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06202890679509788</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.553292432969889</scalar>
<scalar title="1JCH" dataType="xsd:string">157.6175</scalar>
</atom>
<atom id="a34" elementType="H" x3="1.0501266" y3="2.46116305" z3="-1.99912215" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0030 Hz, a2; -0.0069 Hz, a3; 0.0130 Hz, a4; 0.0299 Hz, a5; -0.0037 Hz, a6; -0.0033 Hz, a7; -0.0170 Hz, a8; 0.0162 Hz, a10; -0.5965 Hz, a11; 3.6300 Hz, a12; -0.1295 Hz, a13; 6.6031 Hz, a14; -0.9755 Hz, a15; 7.5896 Hz, a16; 1.7896 Hz, a17; 159.7533 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98394</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98394</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.089</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89494</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43313</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01434</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43313</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01434</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86627</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02867</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98279</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="isAttachedToHetero" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="angles" dataType="xsd:string">-0.7091217349373693:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.985652832031253</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06239071261791819</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.555412260024097</scalar>
<scalar title="1JCH" dataType="xsd:string">159.7533</scalar>
</atom>
<atom id="a35" elementType="H" x3="-0.82925403" y3="1.00636605" z3="-1.93139425" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0100 Hz, a2; 0.0471 Hz, a3; 0.0203 Hz, a4; 0.0910 Hz, a5; 0.0618 Hz, a6; 0.0780 Hz, a7; -0.0142 Hz, a8; 0.5757 Hz, a10; 3.1378 Hz, a11; -2.9741 Hz, a12; -0.4451 Hz, a13; -0.2201 Hz, a14; -0.1543 Hz, a15; -0.1159 Hz, a16; 0.0029 Hz, a17; -0.3337 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95115</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95115</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.24395</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.7072</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.32612</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02748</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.32612</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02748</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.65224</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.05496</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.90829</scalar>
<scalar title="strained" dataType="xsd:string">false</scalar>
<scalar title="aromatic" dataType="xsd:string">false</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>