91604
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -2.1499    0.9394   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -1.0429   -0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.4325   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.9133    0.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0196    0.6989   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    1.6491   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.2006   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.8007    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -0.0290    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.7015    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    0.3552    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -0.7401    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.2445   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860    1.4676    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.1682   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.6455    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.2661   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    1.2928   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    2.2723   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    2.3318    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.6805   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -2.0465   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -2.5401    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -2.3693   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.5586    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -0.7679    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.1861    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.1990    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.5627    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.9411   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -0.7680    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.5384   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    1.0817    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    2.2532    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.9547    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.7818   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.6120   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91604

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
85
43
62
20
8
70
41
6
83
40
37
84
55
44
80
2
77
31
49
23
38
63
61
26
67
46
11
74
5
65
22
73
27
10
82
86
32
56
13
19
54
29
35
24
58
18
71
66
4
45
60
51
64
87
14
21
59
72
48
88
17
30
81
76
89
34
50
78
25
15
52
33
53
39
7
90
16
47
1
75
12
36
57
68
42
9
69
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
11 0.28
12 -0.29
15 0.45
2 -0.57
29 0.15
3 -0.28
36 0.06
37 0.4
4 0.06
5 0.14
7 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
3 11 13 14 hydrophobe
6 3 4 5 6 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000165D400000055

>  <PUBCHEM_MMFF94_ENERGY>
30.4818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16587740941173573705
10922523 26 18413111688475304502
10980938 120 17968089798719369530
11132069 177 17822284721432812364
12011746 2 17821721707028397871
12162725 195 18343023311062018809
12251169 10 17676489466773215745
124424 183 17418379103636913122
12500047 106 17917144000703567998
128620 24 11959733780390275223
12932764 1 17095790109871498550
13221675 6 18040151829379249772
13571099 22 17846785117823498110
13705890 14 13326857746753625436
13764800 53 18200326506166133003
14004511 7 18342178864351043290
14144814 61 18040990752340250667
15309172 13 18187364320309833651
15375358 24 12468628435339724843
15775835 57 18334576875569662985
16945 1 18041261223790064494
17834072 14 12247677145574198858
17844478 74 15430028859866732054
18511873 20 18411983563733016010
19107657 47 18040990744003594981
19422 9 18115030821988986806
200 152 18341604962980142719
20233049 118 17846216631409247968
20281407 28 12612750203126006561
20281475 54 11963384167690161529
20361792 2 7853569085379290483
20528008 55 17458054989309713935
21028194 46 17775566450835647415
21256008 23 16805611356134039804
21524375 3 18272371958215684631
22094290 62 18409450310322666876
23402539 116 17346594158180590601
23557571 272 17486769959107632127
305870 269 18200035023704853007
3286 77 17346588699266627513
351380 180 17989484126037496833
353137 74 12607412082868583879
4175511 71 18041006162815232596
53428517 58 13830133922558863372
568465 68 15430044248755919145
57812782 119 13830130598380841810
6430166 295 18272933786908153248
74978 22 18338515364806328054
83771 10 7997967968750548775

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.28
1.55
1.22
0.34
0.03
-0.12
1.03
-0.3
0.37
0
0.03
0.09
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.066

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
