-
Notifications
You must be signed in to change notification settings - Fork 0
/
MolID_424.cml
937 lines (937 loc) · 72.6 KB
/
MolID_424.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
<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_424" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="0.30249587" y3="-6.10508427" z3="1.5330082" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.76654</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.76654</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.53419</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.30073</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.67355</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02244</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.45437</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.67355</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.45437</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02244</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.3471</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.90874</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04489</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.374211914062501</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.11964883793312876</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.058957453362661</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.274195301256926</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.03310266" y3="-5.33818108" z3="0.66921656" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.73205</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.73205</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.18507</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91712</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61621</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03159</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31077</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61621</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31077</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03159</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.23241</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.62153</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06318</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">SP1</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.609923828125002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.10608821121490397</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.160554619669841</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.401165824622069</scalar>
</atom>
<atom id="a3" elementType="C" x3="-0.44041752" y3="-4.39150578" z3="-0.36430753" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.84842</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.84842</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.33798</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.18641</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59091</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02527</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47703</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59091</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47703</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02527</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18181</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.95406</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05053</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">6.66809765625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.010894834468590372</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.08102383935629</scalar>
</atom>
<atom id="a4" elementType="C" x3="-0.5209047" y3="-2.94063052" z3="0.15065462" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83743</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83743</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.33406</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.1715</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58775</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02453</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47347</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58775</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47347</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02453</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.17549</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.94695</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04906</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.0243203125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.017972688485903422</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.815261843046301</scalar>
</atom>
<atom id="a5" elementType="C" x3="-0.97626263" y3="-1.9948358" z3="-0.95284691" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.77967</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.77967</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.23275</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.01242</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59882</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03368</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.37371</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59882</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.37371</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03368</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19763</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.74742</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06736</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">7.071703125000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05790225292743112</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.521071917589145</scalar>
</atom>
<atom id="a6" elementType="O" x3="-1.1283356" y3="-0.64108613" z3="-0.45427916" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.03473</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.03473</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.30943</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.34416</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.87068</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0355</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.26591</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.87068</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.26591</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0355</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.74135</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.53182</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07099</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.2339375000000015</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">1.3838475509167898</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.31174554235170754</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">3.974354984645495</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.291560995468833</scalar>
</atom>
<atom id="a7" elementType="C" x3="-0.02917843" y3="0.1516011" z3="-0.49077119" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.95191</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.95191</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.49943</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.45134</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.51365</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.07728</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.13474</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.51365</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.13474</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.07728</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.02729</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.26948</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.15456</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">8.235140625000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.6386279320280267</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.2935870736736436</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.475360631698805</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.662310598046695</scalar>
</atom>
<atom id="a8" elementType="O" x3="1.04751526" y3="-0.23000058" z3="-0.90289561" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">8</scalar>
<scalar title="valency" dataType="xsd:string">2.06666</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.06666</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">6.40881</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">8.47547</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.9087</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02793</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.30111</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.9087</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.30111</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02793</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.8174</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">4.60221</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05586</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">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.038570312500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-2.022475482944814</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2599575234502329</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">8.412316597023217</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">13.52700532148826</scalar>
</atom>
<atom id="a9" elementType="C" x3="-0.32105227" y3="1.52805931" z3="0.02022955" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83952</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83952</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.18389</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.02341</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.57203</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03797</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4017</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.57203</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4017</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03797</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.14407</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.80341</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07593</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">9.926914062500002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0021142015133137357</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05286900973843325</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.404673803675778</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.283356057555258</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a10" elementType="C" x3="-1.65083084" y3="1.95023266" z3="0.13756126" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.90065</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.90065</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.22194</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.12259</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59999</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02555</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.43576</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59999</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.43576</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02555</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.19998</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87151</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0511</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">8.18858203125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.07842831683894996</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.030295249489095694</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.741539207706188</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.507557423220359</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a11" elementType="C" x3="-1.92538988" y3="3.23097443" z3="0.59072615" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.94694</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.94694</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.08976</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.0367</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59002</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0333</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.39503</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59002</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.39503</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0333</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18004</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.79006</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0666</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.113353515624999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.008850899012558913</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.027931395691493374</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.203009483792176</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.055054579876405</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a12" elementType="N" x3="-0.96911978" y3="4.09533561" z3="0.94937972" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.0082</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.0082</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.24707</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.25527</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.79593</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03526</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.79644</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.79593</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.79644</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03526</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.59186</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.59289</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07051</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">6.873786132812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.1775194275202174</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2636859867872975</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.5699812485663305</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.996903432087786</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a13" elementType="C" x3="0.29283395" y3="3.67933796" z3="0.84799469" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.93667</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.93667</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.10261</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.03928</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.59481</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03307</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.39176</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.59481</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.39176</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03307</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.18961</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.78352</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06615</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">true</scalar>
<scalar title="hybridization" dataType="xsd:string">SP2</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.829697265624999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0028403640615927736</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.03109208429519872</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.2284356608102165</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.084644132841458</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a14" elementType="C" x3="0.70441693" y3="2.42107457" z3="0.38381789" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.68187</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.68187</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.1969</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.87877</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.56616</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03933</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.3339</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.56616</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.3339</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03933</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.13233</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.66779</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.07865</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">9.609269531250002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.08528564609380204</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.016616901907743196</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.8487636434438794</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.634969592442594</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a15" elementType="C" x3="2.18916621" y3="2.14506395" z3="0.31268895" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.82905</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.82905</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.3741</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.20315</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60068</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02458</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47631</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60068</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47631</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02458</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20135</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.95263</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04917</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">2</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.841509765625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.028372599975876888</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.721286182526825</scalar>
</atom>
<atom id="a16" elementType="C" x3="2.80121525" y3="2.49220685" z3="-1.05579553" formalCharge="0" hydrogenCount="3">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.87887</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.87887</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.43228</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.31115</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61179</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01288</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.53091</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61179</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.53091</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01288</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22358</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.06181</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.02576</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">5.8555048828125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0612052527315094</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.425246227850113</scalar>
</atom>
<atom id="a17" elementType="H" x3="0.60001032" y3="-6.78610417" z3="2.29204825" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 258.9725 Hz, a2; 52.2449 Hz, a3; 3.3886 Hz, a4; -2.0670 Hz, a5; 0.0083 Hz, a7; -0.0316 Hz, a9; -0.0187 Hz, a10; -0.0175 Hz, a11; -0.0150 Hz, a13; -0.0152 Hz, a14; -0.0147 Hz, a15; -0.0100 Hz, a16; -0.0148 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.99583</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.99583</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.12457</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87126</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42005</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01558</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42005</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01558</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.8401</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.03116</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.979</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">0.15624452485415938:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.02010595703125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1233195550262234</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.927791538111147</scalar>
<scalar title="1JCH" dataType="xsd:string">258.9725</scalar>
</atom>
<atom id="a18" elementType="H" x3="-1.4137672" y3="-4.69824053" z3="-0.76372449" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 3.6170 Hz, a2; -9.7927 Hz, a3; 128.0213 Hz, a4; -4.2961 Hz, a5; 2.8468 Hz, a7; -0.0137 Hz, a9; -0.0395 Hz, a10; -0.0196 Hz, a11; -0.0134 Hz, a13; -0.0277 Hz, a14; -0.0302 Hz, a15; -0.0231 Hz, a16; -0.0207 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95796</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95796</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07111</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88686</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43112</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01231</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43112</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01231</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86224</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02461</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9526</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">-3.1186229184365573:4.020698129200952:121.13663542897271:0.45103760538219717:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.059548828125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04005959588906098</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.41746898765553</scalar>
<scalar title="1JCH" dataType="xsd:string">128.0213</scalar>
</atom>
<atom id="a19" elementType="H" x3="0.26720501" y3="-4.44755793" z3="-1.19866559" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 3.6363 Hz, a2; -9.8237 Hz, a3; 129.1784 Hz, a4; -4.3796 Hz, a5; 2.3106 Hz, a7; -0.0601 Hz, a9; -0.0354 Hz, a10; -0.0289 Hz, a11; -0.0208 Hz, a13; -0.0232 Hz, a14; -0.0276 Hz, a15; -0.0068 Hz, a16; -0.0051 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95796</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95796</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07682</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88114</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42828</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01229</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42828</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01229</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85656</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02458</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.95538</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">-3.180028180944774:4.261667324878843:121.1978799877149:0.5408195719670346:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.059548828125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.04005959588906098</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.41746898765553</scalar>
<scalar title="1JCH" dataType="xsd:string">129.1784</scalar>
</atom>
<atom id="a20" elementType="H" x3="0.45923129" y3="-2.63017898" z3="0.51714732" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.1481 Hz, a2; 2.5296 Hz, a3; -3.9660 Hz, a4; 133.4904 Hz, a5; -5.3770 Hz, a7; -0.0828 Hz, a9; 0.1328 Hz, a10; -0.0397 Hz, a11; -0.0267 Hz, a13; -0.0099 Hz, a14; -0.0042 Hz, a15; 0.0210 Hz, a16; -0.0068 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9704</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9704</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09551</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.8749</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42502</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01242</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42502</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01242</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85005</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02485</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97703</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">-1.7458154340390593:1.7458154340390593:122.69935002035344:4.9E-324:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.237660156249999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02983402790950041</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.354550021470331</scalar>
<scalar title="1JCH" dataType="xsd:string">133.4904</scalar>
</atom>
<atom id="a21" elementType="H" x3="-1.2191697" y3="-2.88663405" z3="0.9890952" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.1342 Hz, a2; 2.8111 Hz, a3; -3.8825 Hz, a4; 131.7710 Hz, a5; -5.4092 Hz, a7; -0.1635 Hz, a9; 0.0480 Hz, a10; -0.0041 Hz, a11; -0.0023 Hz, a13; -0.0233 Hz, a14; -0.0158 Hz, a15; -0.0159 Hz, a16; -0.0288 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96243</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96243</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07707</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88537</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43043</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01226</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43043</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01226</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86085</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02451</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97301</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">-1.5974135146417296:1.6408975714312959:122.81446823577926:0.02174202839478312:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.237660156249999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.02983402790950041</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.354550021470331</scalar>
<scalar title="1JCH" dataType="xsd:string">131.7710</scalar>
</atom>
<atom id="a22" elementType="H" x3="-1.96916518" y3="-2.26183034" z3="-1.3175819" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0034 Hz, a2; -0.3930 Hz, a3; 1.5229 Hz, a4; -1.6410 Hz, a5; 144.5615 Hz, a7; 6.9154 Hz, a9; -0.1295 Hz, a10; -0.0482 Hz, a11; -0.0233 Hz, a13; -0.0705 Hz, a14; 0.0579 Hz, a15; -0.0461 Hz, a16; -0.0129 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95978</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95978</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07251</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88728</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43158</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01205</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43158</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01205</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86317</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02411</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97754</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">-3.083033773900752:4.061103696703157:118.74510887443978:0.4890349614012024:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.261351562499999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.057008219897709586</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.521502130281931</scalar>
<scalar title="1JCH" dataType="xsd:string">144.5615</scalar>
</atom>
<atom id="a23" elementType="H" x3="-0.27195745" y3="-1.98919043" z3="-1.78528082" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0091 Hz, a2; -0.3765 Hz, a3; 1.4251 Hz, a4; -1.6768 Hz, a5; 145.5225 Hz, a7; 3.6328 Hz, a9; -0.5585 Hz, a10; -0.0108 Hz, a11; -0.0466 Hz, a13; -0.0910 Hz, a14; -0.0391 Hz, a15; -0.0390 Hz, a16; 0.0213 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9702</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9702</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09233</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87788</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42635</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01258</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42635</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01258</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85271</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02517</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9722</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">1.5981594641397407:8.637031443624352:121.85282982635337:5.117595453882046:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.261351562499999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.057008219897709586</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.521502130281931</scalar>
<scalar title="1JCH" dataType="xsd:string">145.5225</scalar>
</atom>
<atom id="a24" elementType="H" x3="-2.45715561" y3="1.28180902" z3="-0.12751583" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0111 Hz, a2; 0.0001 Hz, a3; 0.0001 Hz, a4; -0.0327 Hz, a5; 0.0558 Hz, a7; 4.6887 Hz, a9; -0.1010 Hz, a10; 165.2133 Hz, a11; 3.7062 Hz, a13; -0.6890 Hz, a14; 5.0766 Hz, a15; 0.8222 Hz, a16; 0.1911 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97433</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97433</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10074</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87359</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42245</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01435</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42245</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01435</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84489</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02869</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97415</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">0.3851552465571757:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.972791015625</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06441307716690758</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.567351066904646</scalar>
<scalar title="1JCH" dataType="xsd:string">165.2133</scalar>
</atom>
<atom id="a25" elementType="H" x3="-2.94941704" y3="3.57939559" z3="0.67624624" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0161 Hz, a2; -0.0116 Hz, a3; -0.0176 Hz, a4; -0.0102 Hz, a5; -0.0362 Hz, a7; 1.0595 Hz, a9; 6.6496 Hz, a10; 10.8285 Hz, a11; 180.5807 Hz, a13; 11.2242 Hz, a14; -1.7468 Hz, a15; 0.5524 Hz, a16; -0.7784 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.9677</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.9677</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0792</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.8885</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43057</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01368</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43057</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01368</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86114</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02736</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98302</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">-2.888949838632513:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.435176757812498</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08348917619598151</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.683779745869836</scalar>
<scalar title="1JCH" dataType="xsd:string">180.5807</scalar>
</atom>
<atom id="a26" elementType="H" x3="1.05069062" y3="4.39366604" z3="1.15875991" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0172 Hz, a2; -0.0126 Hz, a3; -0.0148 Hz, a4; -0.0161 Hz, a5; 0.0299 Hz, a7; 1.7653 Hz, a9; 5.9146 Hz, a10; -1.6327 Hz, a11; 11.8301 Hz, a13; 177.8878 Hz, a14; 9.1601 Hz, a15; 3.6566 Hz, a16; -0.6850 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96745</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96745</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07768</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.88977</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.4312</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01369</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.4312</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01369</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.8624</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02737</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9863</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">-5.660790544195564:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.793348632812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08377820727244728</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.685489524757163</scalar>
<scalar title="1JCH" dataType="xsd:string">177.8878</scalar>
</atom>
<atom id="a27" elementType="H" x3="2.39429096" y3="1.09965118" z3="0.5381514" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0009 Hz, a2; 0.0116 Hz, a3; 0.0133 Hz, a4; 0.0783 Hz, a5; -0.0414 Hz, a7; -0.3537 Hz, a9; 3.0001 Hz, a10; -0.6039 Hz, a11; 0.3284 Hz, a13; 7.8115 Hz, a14; -4.5934 Hz, a15; 132.8802 Hz, a16; -4.8757 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96956</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96956</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09303</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87653</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42542</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01285</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42542</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01285</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85084</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02569</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97417</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">-1.2832010299296996:5.8439490196867325:121.84470255883004:1.7739040995533628:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.646254882812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.031257294670528554</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.363632353247561</scalar>
<scalar title="1JCH" dataType="xsd:string">132.8802</scalar>
</atom>
<atom id="a28" elementType="H" x3="2.67689047" y3="2.74867247" z3="1.08365562" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0143 Hz, a2; -0.0113 Hz, a3; -0.0198 Hz, a4; -0.0211 Hz, a5; -0.0536 Hz, a7; -0.6163 Hz, a9; 5.3675 Hz, a10; 0.1535 Hz, a11; 0.2082 Hz, a13; 6.7214 Hz, a14; -3.9987 Hz, a15; 124.2075 Hz, a16; -3.8428 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96533</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96533</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.06473</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.9006</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43806</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01224</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43806</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01224</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87612</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02448</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98091</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">-4.155713363510387:5.069338241631982:121.08839526396227:0.4568124390607977:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.646254882812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.031257294670528554</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.363632353247561</scalar>
<scalar title="1JCH" dataType="xsd:string">124.2075</scalar>
</atom>
<atom id="a29" elementType="H" x3="2.37076492" y3="1.87008367" z3="-1.84072616" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0109 Hz, a2; 0.0003 Hz, a3; -0.0026 Hz, a4; -0.0132 Hz, a5; -0.0184 Hz, a7; -0.0058 Hz, a9; -0.1149 Hz, a10; 0.0866 Hz, a11; -0.1079 Hz, a13; -0.1625 Hz, a14; 2.0433 Hz, a15; -3.7402 Hz, a16; 131.3497 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97368</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97368</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0979</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87578</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42501</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01287</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42501</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01287</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.85003</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02575</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98303</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">-0.94258175580174:3.8416044524375934:122.3177895407564:1.4495113483179267:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6532524414062495</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023331283712483337</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.3150150780476535</scalar>
<scalar title="1JCH" dataType="xsd:string">131.3497</scalar>
</atom>
<atom id="a30" elementType="H" x3="3.87987979" y3="2.31928702" z3="-1.04086102" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0117 Hz, a2; -0.0059 Hz, a3; -0.0122 Hz, a4; -0.0149 Hz, a5; -0.0407 Hz, a7; -0.1105 Hz, a9; -0.1084 Hz, a10; -0.0365 Hz, a11; 0.1310 Hz, a13; -0.1862 Hz, a14; 10.8302 Hz, a15; -1.9348 Hz, a16; 125.9080 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97381</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97381</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.07746</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89636</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43543</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01275</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43543</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01275</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87085</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.0255</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97902</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">-2.115822893701946:3.8552039006136027:122.01485580692596:0.8696905034558284:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6532524414062495</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023331283712483337</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.3150150780476535</scalar>
<scalar title="1JCH" dataType="xsd:string">125.9080</scalar>
</atom>
<atom id="a31" elementType="H" x3="2.63051296" y3="3.54124468" z3="-1.30956685" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0194 Hz, a2; -0.0149 Hz, a3; -0.0197 Hz, a4; -0.0314 Hz, a5; -0.0378 Hz, a7; -0.0451 Hz, a9; -0.0511 Hz, a10; 0.0106 Hz, a11; -0.0887 Hz, a13; -0.1685 Hz, a14; 2.1849 Hz, a15; -3.1880 Hz, a16; 126.2847 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97239</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97239</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.06764</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.90475</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43968</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.0127</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43968</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.0127</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.87936</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02539</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.98218</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">-0.5473175154412644:3.446289246791153:122.31708665082343:1.4494858656749443:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.6532524414062495</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.023331283712483337</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.3150150780476535</scalar>
<scalar title="1JCH" dataType="xsd:string">126.2847</scalar>
</atom>
</atomArray>
<bondArray>
<bond id="a1_a2" atomRefs2="a1 a2" order="T"/>
<bond id="a1_a17" atomRefs2="a1 a17" order="S"/>
<bond id="a2_a3" atomRefs2="a2 a3" order="S"/>
<bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
<bond id="a3_a18" atomRefs2="a3 a18" order="S"/>
<bond id="a3_a19" atomRefs2="a3 a19" order="S"/>
<bond id="a4_a5" atomRefs2="a4 a5" order="S"/>
<bond id="a4_a20" atomRefs2="a4 a20" order="S"/>
<bond id="a4_a21" atomRefs2="a4 a21" order="S"/>
<bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
<bond id="a5_a22" atomRefs2="a5 a22" order="S"/>
<bond id="a5_a23" atomRefs2="a5 a23" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a7_a8" atomRefs2="a7 a8" order="D"/>
<bond id="a7_a9" atomRefs2="a7 a9" order="S"/>
<bond id="a9_a10" atomRefs2="a9 a10" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a9_a14" atomRefs2="a9 a14" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a10_a11" atomRefs2="a10 a11" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a10_a24" atomRefs2="a10 a24" order="S"/>
<bond id="a11_a12" atomRefs2="a11 a12" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a11_a25" atomRefs2="a11 a25" order="S"/>
<bond id="a12_a13" atomRefs2="a12 a13" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a13_a14" atomRefs2="a13 a14" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a13_a26" atomRefs2="a13 a26" order="S"/>
<bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
<bond id="a15_a16" atomRefs2="a15 a16" order="S"/>
<bond id="a15_a27" atomRefs2="a15 a27" order="S"/>
<bond id="a15_a28" atomRefs2="a15 a28" order="S"/>
<bond id="a16_a29" atomRefs2="a16 a29" order="S"/>
<bond id="a16_a30" atomRefs2="a16 a30" order="S"/>
<bond id="a16_a31" atomRefs2="a16 a31" order="S"/>
</bondArray>
</molecule>