23535
 OpenBabel05082101303D

 43 43  0  0  1  0  0  0  0  0999 V2000
    1.7740    0.7428   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.9300    1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.4941   -2.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.4629    0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2725   -1.3819    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.6336   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.0239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -1.0894   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.4757    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.4509    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.4472    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.2953   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    1.5637    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.3217    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -1.5138   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.5829   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    1.6509    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6934   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.7615    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    1.7827   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -2.3435    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.9598    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -2.2161   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.7320   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.1611    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.8223    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    0.8712    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.3670   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -3.2028    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.7377   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.0332   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -3.9544    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -2.7058    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -3.9779    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.7858   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.0191   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -2.0887   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    1.6299    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    1.7105   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.8288    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.8689   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    1.5028   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5152   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23535

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
249
403
461
234
62
93
274
153
441
206
192
121
511
107
552
304
229
271
518
324
15
140
318
38
54
382
81
336
201
375
525
580
393
517
216
103
215
285
555
373
16
160
291
169
96
132
342
138
550
186
497
221
150
561
534
184
305
171
97
565
262
85
83
157
447
112
47
76
328
309
134
164
227
465
89
48
446
310
86
106
10
514
211
281
41
562
307
457
387
557
516
410
228
209
185
40
26
71
8
34
230
302
195
24
136
9
418
44
137
92
46
422
23
413
75
453
30
528
111
110
563
212
172
49
372
472
245
88
290
471
28
90
4
70
42
152
31
21
286
495
72
183
198
11
13
295
430
148
29
2
257
244
67
52
502
39
122
489
280
255
332
425
533
371
543
1
369
202
243
135
427
437
469
352
128
325
5
547
327
113
314
296
568
341

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.28
11 0.63
12 -0.3
13 0.09
14 0.14
15 0.14
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
38 0.15
39 0.15
4 0.42
40 0.15
41 0.15
42 0.4
43 0.4
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
3 10 14 15 hydrophobe
6 13 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00005BEF00000193

>  <PUBCHEM_MMFF94_ENERGY>
84.1192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18269007388115358865
104564 63 18338805627365416439
108634 29 18267001994912727295
11680611 10 18042103462639917474
12011746 2 18339084774812451879
12035759 4 17680724909938470380
13132413 78 16247995498739392265
13140716 1 18412256246706190736
14115302 16 18339367365953697540
14223421 5 18270113668279134304
14251745 187 18340194271653875459
14817 1 12852682542785048621
15209289 33 17770783412151585690
15309172 13 18120378648593047152
16945 1 18264766550149784568
17357779 13 18340477984493449671
17492 54 18114737115156381687
20600515 1 17534884583839535694
20905425 154 18050855716825673879
21160774 45 18263650571532603493
21452121 99 18189031158225140254
22182313 1 18059852892259631522
23419403 2 17775559879736327154
23557571 272 18343014510996029754
23566358 2 18269564982508293084
2748010 2 18269822250447683136
2818148 4 17685816727012506083
4340502 62 18198318724898887769
5283268 108 18192719066633819819
7237137 82 18266486281442163974
81228 2 18335137630573399531
9981440 41 16623997431430734256

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.82
3.56
1.54
3.6
2.04
0.19
2.42
0.62
-3.63
-0.48
0.32
-0.69
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
810.214

>  <PUBCHEM_SHAPE_VOLUME>
227

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
