89307
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -1.1057   -0.8995    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -1.0512   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.5972    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.4696   -0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5150   -0.1325   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -0.2207    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.9564   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.2037   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.9499    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    0.1432    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -0.8845   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6269    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    0.1320    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    1.4969   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.6497    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -0.0594    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.1367   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.9062   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.7478   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -1.2504    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4106    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.0179   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    1.2792   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.4391   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    1.2276   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    1.6508    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    2.9323   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    2.0779    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    0.8052    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -0.8747    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    0.4557   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.0479    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -1.5951    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166    0.2602    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -0.4443   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    2.0600   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.0797    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    1.4213   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89307

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
632
13
301
149
461
370
449
381
420
3
92
432
477
130
192
591
10
28
446
52
216
372
321
27
65
483
489
537
163
316
59
625
616
6
587
525
527
407
114
7
89
127
588
458
68
605
188
267
77
419
225
44
72
318
247
116
398
342
580
14
543
227
331
83
19
243
248
490
554
566
9
141
354
452
515
31
171
212
69
334
82
230
154
177
175
48
21
60
63
8
143
25
311
550
64
4
271
132
24
80
67
160
376
161
74
30
448
572
378
90
533
95
195
29
324
135
250
126
117
295

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00015CDB0000000D

>  <PUBCHEM_MMFF94_ENERGY>
9.8676

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18341895194661810158
12119455 92 17131833153228327420
124424 183 18334577958265177993
12715332 25 11530780205461469377
12815109 37 18409449193820950600
13214271 11 18409732867726231143
13533116 47 17458617888277546458
13675066 3 18408892836331209179
13690532 89 10303812077322902658
14123238 8 9727637207054583170
1420 363 12107788497575635288
14251731 8 18334294253810427388
14350574 20 8718819890579629547
15048467 5 17632581539101100688
17834072 33 10879984766565318554
17834076 25 18260267451726995242
19784866 170 18411141303171190430
200 152 15140676986555772840
20645477 56 18131914853857189295
20645477 70 16558481781401833006
21150785 3 13973674053595979392
22485316 2 17775286062739130326
23402539 116 18412539929654728886
23557571 272 18200325329535309732
265663 24 12391514165608108460
26918003 58 17748829630914928762
300161 21 17917705799684972630
42788 4 18408887343426694818
59755656 215 18340775832618891198
68521 5 18336550430016679620
69474 34 18130785685375285536

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.73
1.36
0.92
13.62
0.59
-0.08
0.91
1.89
-1.21
0.01
-0.32
-0.09
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.126

>  <PUBCHEM_SHAPE_VOLUME>
175

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
