91850
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.0020    0.5346   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.1167    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.0375    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    2.0478    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.2772    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    1.4766    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.3144    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.0691   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.4605    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.0372   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.6213   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.5709   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.0610    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -0.8285    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    1.4946    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.8760   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.3278    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    2.9633   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.7345    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -0.0753    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    2.2609    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.7116    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -2.2347    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -0.9565    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    1.9379   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.3128   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -0.8811   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.7893   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.1330   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.8514   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -2.4929   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.7941   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    1.4617    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    1.3491   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.5512    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -1.9124    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.5052    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.3532    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  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>
91850

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
152
2
29
291
129
167
514
7
413
508
6
393
39
280
421
140
295
490
494
184
34
231
428
32
43
16
118
369
437
208
59
342
33
75
175
496
468
205
475
136
125
8
28
9
119
4
198
394
48
158
449
388
81
18
326
58
518
383
3
340
36
67
108
229
313
259
146
384
391
37
99
450
22
355
21
139
188
262
196
13
300
343
50
76
123
331
446

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000166CA00000098

>  <PUBCHEM_MMFF94_ENERGY>
14.3813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410569557562408392
10799339 124 18411979182750641481
11140007 195 15984277214358260830
11615756 56 13686300188048445539
124424 183 18413384328799427541
13296908 3 17967525809109412814
13533116 47 18199744907470506559
13583140 156 16987981921005132435
13675066 3 18411416232744342729
14251739 40 17988922292691189599
14251764 30 18264225654943670914
14251764 38 12679192578407323578
14252887 29 18342171172792480226
15531645 54 18268990899841378213
15848702 151 18201998798474296767
17804303 29 18334579023069005325
17834069 15 18413386557697491621
17834072 8 18338513041308252893
17834074 16 18113899389779216771
18186145 218 17821440266174041810
18511873 20 18201998832849482465
19766037 51 17749393658810150354
20281407 28 17022896861216029641
20281475 54 18335978770064254318
20339313 130 17967817179891565188
20645477 70 18337938086773474854
20871998 22 18343016650010672436
23382010 3 12612761236992188980
23557571 272 14924759299613569276
23590187 173 10447937143802752242
328317 168 10737581530884216870
548570 60 12103845652714754442
59345606 63 18202284705819865761

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.16
1.91
1.24
0.16
0.41
-0.08
-2.9
-1.42
-1.38
0
0.33
-0.18
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.851

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
