3662099
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.5259    0.7589   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.8052    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    0.4519    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0432    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.8580    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.4681   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4325    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.0587   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    1.3195   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.9601   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    1.1214   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.2354    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.1596   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -2.2134    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.6243    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -1.3645   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -1.6068    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.3910    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.9415    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -1.0280   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -2.5560   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    0.6674    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.0083   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    2.3770   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.2152   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -1.6319    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -1.3143   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.6310   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.0416   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.4863    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.1642    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -1.3411    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.2090   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -2.1630    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -3.2148    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.0675   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3662099

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
53
65
61
110
95
70
77
78
123
48
34
57
13
38
64
12
90
101
44
115
102
19
21
109
8
4
24
113
43
107
118
98
35
54
72
37
40
105
9
119
124
23
63
82
7
26
66
97
69
10
46
100
122
91
104
20
93
27
11
96
68
18
88
99
58
84
117
89
116
56
39
121
108
81
106
111
3
30
22
67
86
60
15
45
32
5
103
41
92
52
36
2
50
62
83
47
6
29
120
114
94
85
112
79
14
71
17
55
76
16
73
59
33
31
51
42
87
28
75
49
74
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <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>
0037E11300000035

>  <PUBCHEM_MMFF94_ENERGY>
20.9923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060127752274595425
11132069 177 18261104184069954750
11552529 35 17703221940208734503
12006461 19 18410856551123844542
12251169 10 18412268337397857077
12500047 106 18338791209366094565
13296908 3 18261103033040052548
13922767 16 8718824293416934820
14251745 187 18334856142843720994
14252887 29 18334016077437080992
15775835 57 10735614508755643679
17834072 32 9366532295436456555
17834074 16 18413107255879332686
19107657 162 18410570708202388495
19107657 46 18408602548055415391
20233049 118 13758068585122305346
20279233 1 18334285444916646221
20281475 54 18335423456451928412
20361792 2 16950281814877888645
20442098 301 18410570708313145391
20645477 70 17986374616785546068
20671657 53 16588024619136373677
21673915 165 18341608282299168582
22169311 14 18060139821348961985
22485316 2 18260263014767263724
232386 152 18335145340387498311
23402539 116 16153705376203084772
23557571 272 16878491329188171748
305870 269 12175632749775684021
449060 23 18186518799941352125

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.55
1.84
1.02
2.27
0.75
0.01
2.15
1.45
0.57
-0.12
-0.03
-0.24
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.064

>  <PUBCHEM_SHAPE_VOLUME>
167.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
