16217
 OpenBabel01122615033D

 46 45  0  0  0  0  0  0  0  0999 V2000
    8.7999    0.3527   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.4367    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    0.4252    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.4266    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.4382    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.4353    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.4239    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.4285    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.4412   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.4368    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    0.3727   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.3781   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   -0.4923   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089   -0.4891   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8613    0.3620   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -1.0769    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.0990   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.0724    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.0805   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.0763    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.0795   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -1.0682   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -1.1104    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.0752    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -1.0978   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0378    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.1106   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.0810   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.0777    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.1216    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.0692   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -1.0928   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.0894    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.0415   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    1.0130    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    1.0439   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.0226    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -1.1612    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5897   -1.1230   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -1.1481    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -1.1204   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7509   -0.2747   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9181    0.9816    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8849    1.0215   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    0.9237    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   -0.2377   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16217

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
318
483
60
559
5
54
587
575
27
634
49
24
234
320
237
42
2
193
35
153
639
281
527
218
442
407
12
43
390
411
359
208
18
512
7
304
592
603
124
456
694
128
202
433
68
16
183
451
432
647
403
578
239
659
216
399
196
58
420
499
642
207
51
41
39
6
221
492
52
506
284
582
695
40
435
200
531
335
623
429
323
13
321
121
660
302
524
418
358
666
517
644
555
568

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
14 0.27
45 0.36
46 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003F5900000001

>  <PUBCHEM_MMFF94_ENERGY>
-8.0324

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272655658533775809
12091667 2 18260830398118516395
13533116 47 17095510765256531464
14123256 10 18410573980861765103
14251764 18 18411982442398457283
14251764 46 18409730659738306147
17834076 25 18410292514469714283
18006028 8 17418093217428265401
20621476 8 18260545619478583407
21150785 3 18410293609691643018
22224240 67 11959728270021419068
232437 2 18413671309470563495
23521765 1 18341894095129018371
246663 6 16200154296130989596
28498 318 18201720630690553446
33684 2 18410573980856490347
4325135 7 18411700984585752583
59567204 34 17240755135607672397
67123 10 18410574002331320334
8209 1 18410573985151451138

>  <PUBCHEM_SHAPE_MULTIPOLES>
303.71
29.67
0.79
0.62
0.54
0.01
0
-0.7
1.85
-0.04
0
-0.04
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
539.006

>  <PUBCHEM_SHAPE_VOLUME>
197

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$