-
Notifications
You must be signed in to change notification settings - Fork 0
/
MolID_414.cml
776 lines (776 loc) · 59 KB
/
MolID_414.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
<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="MolID_414" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a1" elementType="C" x3="3.59024849" y3="-3.52886251" z3="0.69503252" formalCharge="0" hydrogenCount="1">
<scalar title="valency" dataType="xsd:string">3.7583</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7583</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.50778</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.26608</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.67226</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02298</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.4378</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.67226</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.4378</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02298</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.34452</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.87561</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.04596</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">4.887417968749997</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.11878399010624788</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.065415652890243</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.281909520254596</scalar>
</atom>
<atom id="a2" elementType="C" x3="2.48528324" y3="-3.0543165" z3="0.67885247" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.72093</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.72093</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.19532</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.91625</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.61322</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02996</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.31495</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.61322</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.31495</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02996</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.22644</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.6299</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05992</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">6.636335937500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.09489337392216496</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.244964764481036</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.504244183801985</scalar>
</atom>
<atom id="a3" elementType="C" x3="1.15439331" y3="-2.48072557" z3="0.64399061" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.83668</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.83668</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.50976</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.34643</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.62794</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02915</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.51613</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.62794</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.51613</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02915</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.25588</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.03226</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05829</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">8.720921875000002</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.061769371472860074</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.555028804882514</scalar>
</atom>
<atom id="a4" elementType="S" x3="0.16402165" y3="-3.32463339" z3="-0.69126" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">16</scalar>
<scalar title="valency" dataType="xsd:string">2.10757</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.10757</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">13.73438</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">15.84195</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">2.8959</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05465</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">4.97042</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">2.8959</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">4.97042</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05465</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">5.79181</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">9.94085</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.10929</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">8.993968749999999</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.2963076562842296</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.079633163200032</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.801775915109893</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.421789735935535</scalar>
</atom>
<atom id="a5" elementType="C" x3="-1.50953944" y3="-2.76454765" z3="-0.31911612" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">4.05156</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">4.05156</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.82377</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.87532</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55259</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.06141</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.32366</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55259</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.32366</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.06141</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.10518</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.64731</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.12283</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">9.718</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.18833956623742573</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.1611028385711929</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.30789651158521</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">10.335344043059179</scalar>
</atom>
<atom id="a6" elementType="N" x3="-1.93794695" y3="-1.58059793" z3="-0.02849458" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.89742</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.89742</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.32903</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.22646</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.8077</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03373</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.7718</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.8077</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.7718</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03373</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.61541</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.54359</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06746</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">8.15853125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.24803964486171562</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.13136925689429407</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.717855674442598</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.425553505322323</scalar>
</atom>
<atom id="a7" elementType="N" x3="-1.01746732" y3="-0.55096497" z3="-0.15435367" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">2.79754</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">2.79754</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.40071</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.19825</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.82283</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03387</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.74243</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.82283</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.74243</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03387</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.64566</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.48486</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06773</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">7.751328125000001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.177113083335527</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.15575039870886084</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">7.49931797904636</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.161046641742752</scalar>
</atom>
<atom id="a8" elementType="C" x3="-1.50698995" y3="0.59844362" z3="0.14882311" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.93052</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.93052</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.03288</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.9634</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.58765</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.03261</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.36143</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.58765</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.36143</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.03261</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.1753</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.72287</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.06522</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">8.304789062500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.6470710727480403</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05698240728608201</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.4381696595744575</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.327288418049383</scalar>
</atom>
<atom id="a9" elementType="C" x3="-0.72657682" y3="1.83085741" z3="0.0633592" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.74277</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.74277</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.15198</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.89475</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.55668</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0407</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.35</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.55668</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.35</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0407</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.11336</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.7</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0814</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">9.33314453125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.02298693372733445</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.0051362136785622695</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.939321004069448</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.743109444951944</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a10" elementType="C" x3="-1.2900207" y3="3.02648267" z3="0.53014971" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.91061</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.91061</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.23817</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.14877</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.6012</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02678</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.44641</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.6012</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.44641</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02678</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20239</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.89282</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05356</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">8.079197265624998</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.0798235743191215</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05042327264670642</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.585075910374963</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.32428361289232</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a11" elementType="C" x3="-0.58580916" y3="4.2247598" z3="0.47587731" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.93161</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.93161</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.25942</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.19104</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60001</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02509</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.47042</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60001</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.47042</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02509</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20002</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.94084</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05018</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">7.433661132812498</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.02605667524097758</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.025757379809455843</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.777031056783434</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.550104139635335</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a12" elementType="C" x3="0.69092263" y3="4.21136696" z3="-0.05818274" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.7987</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.7987</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">1.8736</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">5.6723</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.53724</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.05927</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.23964</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.53724</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.23964</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.05927</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.07448</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.47928</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.11853</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">3</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">7.073768066406252</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.0740495909090078</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12308989167658253</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">6.985496016575228</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">9.963467056703193</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a13" elementType="C" x3="1.28306565" y3="3.05156198" z3="-0.54046982" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.9143</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.9143</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.27817</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.19247</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60122</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02519</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.46983</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60122</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.46983</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02519</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20244</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.93966</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05037</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">7.4336611328124995</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.03492225253695219</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.025757379809455843</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.777031056783434</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.550104139635335</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a14" elementType="C" x3="0.56910555" y3="1.86455248" z3="-0.47865244" formalCharge="0" hydrogenCount="1">
<scalar dataType="xsd:string">6</scalar>
<scalar title="valency" dataType="xsd:string">3.89511</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.89511</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">2.21275</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">6.10786</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.60169</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02672</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.42552</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.60169</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.42552</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02672</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.20338</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">2.85105</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05343</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">8.079197265624998</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">-0.06606041777018938</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.05042327264670642</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">5.585075910374963</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.32428361289232</scalar>
<scalar dictRef="cdk:aromaticAtom"/>
</atom>
<atom id="a15" elementType="F" x3="1.3886975" y3="5.37372758" z3="-0.11904891" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">9</scalar>
<scalar title="valency" dataType="xsd:string">1.03524</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">1.03524</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">8.21084</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">9.24608</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.93656</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.02643</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">2.66005</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.93656</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">2.66005</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.02643</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.87312</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">5.32009</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.05286</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">4.375884033203125</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.050169914380722214</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.2062636390308323</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">4.522839795338515</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">11.911532489333972</scalar>
</atom>
<atom id="a16" elementType="N" x3="-2.42159333" y3="-3.77692613" z3="-0.4681781" formalCharge="0" hydrogenCount="2">
<scalar dataType="xsd:string">7</scalar>
<scalar title="valency" dataType="xsd:string">3.10352</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">3.10352</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">4.34555</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">7.44906</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">1.71639</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.01898</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">1.98915</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">1.71639</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">1.98915</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.01898</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">3.43279</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">3.97831</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.03797</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">6.6775</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.7914453688893526</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">-0.27972120851666255</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">1.7952522138886247</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">8.619425917762953</scalar>
</atom>
<atom id="a17" elementType="H" x3="4.5681653" y3="-3.94350897" z3="0.71509294" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 261.4172 Hz, a2; 52.6024 Hz, a3; 3.4822 Hz, a5; -0.3067 Hz, a8; -0.0471 Hz, a9; -0.0217 Hz, a10; -0.0264 Hz, a11; -0.0232 Hz, a12; -0.0125 Hz, a13; -0.0094 Hz, a14; -0.0163 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.99402</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.99402</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.12558</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.86844</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.41864</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">0.41864</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">0.83728</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">0.97773</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">0.21680235221927457:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">3.2767089843749986</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12334854705387555</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.927950468591465</scalar>
<scalar title="1JCH" dataType="xsd:string">261.4172</scalar>
</atom>
<atom id="a18" elementType="H" x3="1.17484133" y3="-1.41531018" z3="0.42629119" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 4.2657 Hz, a2; -8.2912 Hz, a3; 156.7452 Hz, a5; -0.5127 Hz, a8; 0.0128 Hz, a9; 0.0090 Hz, a10; 0.0300 Hz, a11; -0.0150 Hz, a12; 0.0191 Hz, a13; 0.0520 Hz, a14; 0.1167 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.93406</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.93406</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.12358</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.81048</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.39239</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">0.39239</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">0.78479</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">0.92094</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">0.40322662167541523:3.273389976788863:120.1421703402539:1.3829686084975492:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.085960937500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05187876469209178</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.4896460880930436</scalar>
<scalar title="1JCH" dataType="xsd:string">156.7452</scalar>
</atom>
<atom id="a19" elementType="H" x3="0.64024295" y3="-2.63229185" z3="1.59397657" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 4.2516 Hz, a2; -9.5467 Hz, a3; 148.7811 Hz, a5; 1.9496 Hz, a8; 0.1552 Hz, a9; -0.0383 Hz, a10; 0.0356 Hz, a11; -0.0343 Hz, a12; 0.0319 Hz, a13; -0.0149 Hz, a14; 0.0701 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.93602</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.93602</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.0974</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.83862</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.4073</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01201</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.4073</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01201</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.8146</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02402</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.93543</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">-0.6998486876597951:4.427255621589524:120.14158671527585:1.4083637762302743:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.085960937500001</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.05187876469209178</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.4896460880930436</scalar>
<scalar title="1JCH" dataType="xsd:string">148.7811</scalar>
</atom>
<atom id="a20" elementType="H" x3="-2.54389588" y3="0.67753684" z3="0.4826044" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0167 Hz, a2; 0.1761 Hz, a3; 0.6401 Hz, a5; -0.9561 Hz, a8; 161.0374 Hz, a9; 10.2127 Hz, a10; 3.7841 Hz, a11; -0.3094 Hz, a12; 0.3169 Hz, a13; 0.4612 Hz, a14; 4.8608 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.98046</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.98046</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08488</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89558</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.43385</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01394</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43385</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01394</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.86769</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02788</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97518</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">-2.4740565182421506:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">5.0308945312499995</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.08602378368014597</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.698739740910924</scalar>
<scalar title="1JCH" dataType="xsd:string">161.0374</scalar>
</atom>
<atom id="a21" elementType="H" x3="-2.29169856" y3="3.01782948" z3="0.94462468" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0250 Hz, a2; -0.0059 Hz, a3; 0.0020 Hz, a5; -0.1420 Hz, a8; 6.4597 Hz, a9; 0.7687 Hz, a10; 159.0237 Hz, a11; 1.4575 Hz, a12; 10.8037 Hz, a13; -1.3103 Hz, a14; 7.3741 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97665</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97665</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.08079</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.89586</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">0.01399</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.43394</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">0.86788</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02798</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97824</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">-1.218949746615749:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.918098632812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06277608479751552</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.557670130438904</scalar>
<scalar title="1JCH" dataType="xsd:string">159.0237</scalar>
</atom>
<atom id="a22" elementType="H" x3="-1.01028252" y3="5.15260888" z3="0.83602948" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0236 Hz, a2; -0.0171 Hz, a3; -0.0137 Hz, a5; 0.0191 Hz, a8; 0.1475 Hz, a9; 7.1427 Hz, a10; 0.4385 Hz, a11; 163.7921 Hz, a12; -4.8182 Hz, a13; 4.0965 Hz, a14; -0.7608 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97546</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97546</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09756</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87791</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42478</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01417</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42478</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01417</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84957</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02834</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97595</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">1.7210658952336644:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.5953305664062505</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06501139790069003</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.570947723666713</scalar>
<scalar title="1JCH" dataType="xsd:string">163.7921</scalar>
</atom>
<atom id="a23" elementType="H" x3="2.28044835" y3="3.09357672" z3="-0.95855004" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0005 Hz, a2; 0.0135 Hz, a3; 0.0243 Hz, a5; 0.0030 Hz, a8; 0.3520 Hz, a9; 7.4201 Hz, a10; -0.7978 Hz, a11; 4.0812 Hz, a12; -4.5737 Hz, a13; 163.7952 Hz, a14; 0.6771 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97544</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97544</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.09844</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87699</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42436</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01413</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42436</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01413</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84873</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02827</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.9776</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">1.318116196799636:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.595330566406251</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06501139790069003</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.570947723666713</scalar>
<scalar title="1JCH" dataType="xsd:string">163.7952</scalar>
</atom>
<atom id="a24" elementType="H" x3="1.00219771" y3="0.94971258" z3="-0.86134207" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0168 Hz, a2; 0.0620 Hz, a3; 0.2377 Hz, a5; -0.0420 Hz, a8; 3.3251 Hz, a9; 0.1962 Hz, a10; 7.8362 Hz, a11; -1.3891 Hz, a12; 11.3885 Hz, a13; 1.8920 Hz, a14; 164.3990 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.97812</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.97812</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.10096</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.87716</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.42439</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.01419</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.42439</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.01419</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.84878</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.02838</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.97295</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">-0.8386460401309677:0.0:0.0:0.0:</scalar>
<scalar title="hybridization" dataType="xsd:string">S</scalar>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.918098632812499</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.06277608479751552</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.557670130438904</scalar>
<scalar title="1JCH" dataType="xsd:string">164.3990</scalar>
</atom>
<atom id="a25" elementType="H" x3="-2.13450041" y3="-4.71607843" z3="-0.24297112" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; -0.0604 Hz, a2; -0.0349 Hz, a3; -0.2330 Hz, a5; 2.3772 Hz, a8; 0.2054 Hz, a9; -0.1228 Hz, a10; 0.0355 Hz, a11; -0.1110 Hz, a12; 0.0464 Hz, a13; -0.1092 Hz, a14; 0.0199 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.95587</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.95587</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.19481</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.76106</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.35804</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02249</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.35804</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02249</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.71608</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.04498</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.92673</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>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.07925</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12613160722432373</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.946550647279481</scalar>
</atom>
<atom id="a26" elementType="H" x3="-3.38580741" y3="-3.53177106" z3="-0.29226451" formalCharge="0" hydrogenCount="0">
<scalar dataType="xsd:string">1</scalar>
<scalar title="JCH" dataType="xsd:string">[a1; 0.0648 Hz, a2; 0.3431 Hz, a3; 0.9730 Hz, a5; -0.1457 Hz, a8; -0.3261 Hz, a9; 0.1350 Hz, a10; -0.1012 Hz, a11; 0.0376 Hz, a12; -0.1045 Hz, a13; 0.0263 Hz, a14; -0.1118 Hz]</scalar>
<scalar title="valency" dataType="xsd:string">0.96813</scalar>
<scalar title="numberOfValenceFreeElectrons" dataType="xsd:string">0.96813</scalar>
<scalar title="sumOFBondIndices" dataType="xsd:string">-0.2067</scalar>
<scalar title="mullikenCharge" dataType="xsd:string">0.76143</scalar>
<scalar title="AlphaSpin_S" dataType="xsd:string">0.35857</scalar>
<scalar title="AlphaSpin_P" dataType="xsd:string">0.0</scalar>
<scalar title="AlphaSpin_D" dataType="xsd:string">0.02215</scalar>
<scalar title="BetaSpin_S" dataType="xsd:string">0.35857</scalar>
<scalar title="BetaSpin_P" dataType="xsd:string">0.02215</scalar>
<scalar title="BetaSpin_D" dataType="xsd:string">0.0</scalar>
<scalar title="TotalSpinPopulation_S" dataType="xsd:string">0.71713</scalar>
<scalar title="TotalSpinPopulation_P" dataType="xsd:string">0.0443</scalar>
<scalar title="TotalSpinPopulation_D" dataType="xsd:string">0.0</scalar>
<scalar title="LargeBondIndices" dataType="xsd:string">0.92477</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>
<scalar title="AtomDegreeDescriptor" dataType="xsd:string">1</scalar>
<scalar title="EffectiveAtomPolarizabilityDescriptor" dataType="xsd:string">4.07925</scalar>
<scalar title="PartialPiChargeDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="PartialSigmaChargeDescriptor" dataType="xsd:string">0.12613160722432373</scalar>
<scalar title="PiElectronegativityDescriptor" dataType="xsd:string">0.0</scalar>
<scalar title="SigmaElectronegativityDescriptor" dataType="xsd:string">7.946550647279481</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="a5_a6" atomRefs2="a5 a6" order="D"/>
<bond id="a5_a16" atomRefs2="a5 a16" order="S"/>
<bond id="a6_a7" atomRefs2="a6 a7" order="S"/>
<bond id="a7_a8" atomRefs2="a7 a8" order="D"/>
<bond id="a8_a9" atomRefs2="a8 a9" order="S"/>
<bond id="a8_a20" atomRefs2="a8 a20" 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_a21" atomRefs2="a10 a21" order="S"/>
<bond id="a11_a12" atomRefs2="a11 a12" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a11_a22" atomRefs2="a11 a22" order="S"/>
<bond id="a12_a13" atomRefs2="a12 a13" order="S">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a12_a15" atomRefs2="a12 a15" order="S"/>
<bond id="a13_a14" atomRefs2="a13 a14" order="D">
<bondType dictRef="cdk:aromaticBond"/>
</bond>
<bond id="a13_a23" atomRefs2="a13 a23" order="S"/>
<bond id="a14_a24" atomRefs2="a14 a24" order="S"/>
<bond id="a16_a25" atomRefs2="a16 a25" order="S"/>
<bond id="a16_a26" atomRefs2="a16 a26" order="S"/>
</bondArray>
</molecule>