97707
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -1.9431   -1.0167   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -0.1527   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.4721   -0.1733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8953    0.7822    0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2174   -1.5018    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    1.2714    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.9250    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    1.8074    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.0154   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.4868   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.1211    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    0.5885   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.2430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.5214    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -2.3828   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.8667    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.8803   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.8114    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.1733    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.7403    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    1.6146    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.9658   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    2.7761    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.3584   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    0.2406   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    0.9734    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -0.6179    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.2448   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    1.0150   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    1.3572   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97707

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
79
94
17
86
6
84
8
80
78
30
90
70
93
5
63
3
23
71
73
54
66
25
18
72
27
65
85
81
28
32
59
91
29
38
22
64
9
74
35
40
82
61
21
45
76
24
56
75
14
26
15
89
36
57
69
67
92
77
2
46
16
20
49
37
33
13
19
88
58
42
31
83
68
43
47
52
11
55
51
41
50
12
60
53
44
7
62
10
34
4
48
39

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 5 7 10 11 hydrophobe
5 1 3 4 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00017DAB0000004F

>  <PUBCHEM_MMFF94_ENERGY>
15.2594

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18131633404402473116
12119455 92 15502367941813894714
12251169 10 7925908167315786470
12897270 3 18131069316525285442
12932764 1 16558451003323122263
14911166 2 18341887511350335711
14993402 34 18202275909948409159
15501527 24 18336826484707181127
15536298 74 17988354991999402400
15775835 57 17894915131159063582
16945 1 18269818896479164683
20300324 65 18202570570764959644
20828058 34 18335993016850524550
20871999 31 18272081759976091751
21293036 1 18411417314891302898
22485316 2 12175618465088782550
228727 97 18412546479231760168
22926399 37 18186524319158989524
23402539 116 18343291579341420078
2748010 2 17979339078371724411
528716 315 18343869921950993990
537710 114 18408885135481325152
57096353 35 18411130329461171254
7364860 26 17701526531606401249

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.8
1.49
0.93
3.69
0.23
0.01
0.9
-2.66
-0.13
0.29
0.37
0.02
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.981

>  <PUBCHEM_SHAPE_VOLUME>
144.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
