82584
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.6540   -1.3623    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.8346    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.8118    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.3184   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.4502    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.6115   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.2152    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.1798   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -0.4582   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.9314   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.1854   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.6023   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -0.5146    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.8793    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -1.7262   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -1.0209    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.2690    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.4301    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.0224   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.4834   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.4534    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    2.0633    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    2.3428   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -0.6343   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.1680   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.5158   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -2.2712   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    2.6865   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -1.0775    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.4015    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  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 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82584

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
155
167
96
34
94
33
110
44
118
80
62
14
150
125
140
122
77
69
51
15
74
157
42
121
117
48
72
126
6
40
9
100
168
29
55
104
57
165
127
49
7
123
79
131
58
4
73
141
119
114
97
106
17
56
159
82
101
145
133
142
83
149
26
28
108
61
163
53
76
120
102
154
111
10
152
166
112
35
60
124
162
5
39
18
86
115
160
98
135
20
129
113
52
27
16
23
30
59
144
47
89
90
93
22
38
92
64
148
11
70
130
68
36
8
169
31
128
19
95
87
41
37
85
50
161
3
164
116
12
146
43
25
91
84
24
54
105
32
151
78
13
156
71
134
45
158
66
81
21
2
143
99
147
137
153
109
88
136
46
65
63
67
132
75
139
138
103

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.06
7 0.66
8 0.42
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
6 9 10 11 12 13 14 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>
000142980000009B

>  <PUBCHEM_MMFF94_ENERGY>
39.2138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13190339088777457846
10608611 8 18334858346167062213
10646746 165 18114461175843999469
12162725 195 18186805807162968341
124424 183 18040151811998927067
12500047 106 17748828535455935090
13296908 3 18113345231687088787
13571099 22 18410576158679384898
13675066 3 13479126899996714389
13922767 16 18409727348571657080
14004511 7 17458344126434221241
14897335 6 18201999975527145422
15219456 202 18334860515241305381
15775835 57 18059018414167685160
16945 1 18341909484339932694
17834072 14 18411134714696711160
18186145 218 18271539627602163327
19107657 47 18411138034880309530
19422 9 8574714619614928255
200 152 17917988356497270901
20281407 28 9871752381913234407
20281475 54 9223241736263738917
20339313 130 11458422431832361054
20645477 56 18259990345164482837
20645477 70 18341613672504237222
21639500 275 17988357173705521617
23402539 116 18272642437601344413
23402655 69 18202282489553710348
23557571 272 18335151911909019967
23559900 14 18340202990960031162
2871803 45 11743832539458531485
296302 2 18113058255041881700
351380 180 18261385650873605349
4175511 71 14779273007426368511
548570 60 18334852818670798413
57812782 119 18186802491205512035
74978 22 13768503023215285475
83771 10 9871745806313022989

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.69
1.56
0.99
2.67
0.3
-0.02
1.96
-0.16
-0.08
0.13
0.38
-0.09
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.495

>  <PUBCHEM_SHAPE_VOLUME>
160.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
