20372968
 OpenBabel05082101323D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -0.7513   -2.4457    0.1413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.1237    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7518   -0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1718   -0.3430   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.3985    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2098    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -0.3527    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -0.0467    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    0.1533    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.1160   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.5985   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    1.5579   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    0.2017   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -0.7140   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -1.0046   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.6645   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.1013   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    1.4925    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.2878    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    0.1690    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.2547    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -1.3717    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.2356    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -1.1390    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.5393   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    0.0136    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.2739    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    1.6898   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    1.6815   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.2324    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    1.8697   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -0.8835   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.6756   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.5275   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -3.0552   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20372968

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
266
362
131
123
278
71
107
15
365
44
13
466
432
570
51
24
313
244
455
492
115
519
153
25
311
420
40
269
167
37
34
351
534
74
358
2
367
227
516
370
529
558
57
5
435
90
460
36
527
292
169
170
14
66
89
95
98
75
387
3
48
228
203
531
23
80
28
468
101
147
166
371
376
470
156
7
494
524
428
76
149
306
218
297
512
345
56
19
70
331
277
4
539
160
237
268
41
337
233
83
211
9
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
3 0.29
35 0.18
6 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
4 5 6 8 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0136DDE80000016A

>  <PUBCHEM_MMFF94_ENERGY>
15.2884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 10303810990865020855
10726558 24 18411698768525435743
12555020 224 16200432459503442445
12670543 26 17418094261363845797
12815109 37 16271928225138733060
13237642 15 12829207771610114028
13690532 89 13110962037042984796
14123238 8 17458061581683593191
14251752 14 18338517444124270508
14252887 29 12468633876783863584
14911166 2 18131911572074900913
14993402 34 18412544318652414953
15048467 5 17603863382485421749
15342168 16 15647348484649170974
15375358 24 17704069638146162122
17834072 33 17530964734934631807
17834072 8 17846498123296873533
17862501 102 11671783771066291084
18186145 218 18270667761951929928
187816 3 18060138747364304603
18785283 64 13119154545690266990
200 152 13470690347319006526
20279233 1 16988566840370406790
20645476 183 18333731355291254999
20645477 56 18335695087701316960
20645477 70 16415487047599033124
20671657 53 14261349188938735211
20871999 31 18265612263617682158
21119208 17 18272370888689589580
22485316 2 15410891890419209924
22854114 59 13840261490113786572
23402539 116 18271796934818966068
23559900 14 17846777451633838224
293599 30 18410008823590676233
366044 4 18412541020323480723
449060 50 15647050452019470539
4990 188 17775562056857386863
5374978 207 9511458918766592614
81539 233 18261949635729872779

>  <PUBCHEM_SHAPE_MULTIPOLES>
265.51
10.32
1.54
1.14
4.08
0.87
0.19
-4.53
2.77
-1.29
0.06
0.85
-0.09
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.391

>  <PUBCHEM_SHAPE_VOLUME>
172.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
