576240
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.5585    1.2254    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.1203   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.0693   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    2.0104   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.6920   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    2.7651    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.1238    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.1854   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.0122    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.1201   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -2.0361   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.8539    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -1.0779   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -1.2756    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.8083    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.6866   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.0155   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.5996   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    3.8165    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    2.7584    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.3380    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.8330    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.7466   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.3592    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.8134   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.5459   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -1.4839   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -2.7334    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.1945    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -2.1842    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.4935   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.8457    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -2.7926    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  0  0  0  0
 11 25  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
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
576240

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
14
25
174
168
107
102
150
132
169
146
103
62
131
148
134
110
167
188
56
8
96
139
99
28
181
122
116
34
81
48
15
161
79
59
135
41
43
90
137
49
6
64
130
177
159
123
32
142
105
189
180
20
182
162
115
31
106
91
71
124
46
76
173
24
100
26
183
170
151
141
9
176
36
101
86
113
53
75
184
72
18
163
158
69
67
22
17
178
33
3
171
5
127
97
157
74
145
156
85
144
29
111
109
78
2
21
138
88
108
121
42
63
92
80
37
95
73
10
52
187
40
114
112
93
45
133
82
23
16
172
147
66
192
191
129
164
70
140
12
185
117
83
149
143
118
54
94
166
84
65
165
104
38
126
61
35
175
58
51
155
7
68
136
87
30
4
125
39
186
44
154
55
119
11
120
60
50
160
13
179
128
1
190
47
153
98
57
19
152
77
27
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
13 -0.15
14 -0.15
15 -0.15
2 -0.57
23 0.15
24 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.28
5 -0.14
7 0.06
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
3 7 11 12 hydrophobe
6 5 8 9 13 14 15 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>
1

>  <PUBCHEM_CONFORMER_ID>
0008CAF0000000AE

>  <PUBCHEM_MMFF94_ENERGY>
46.8762

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16240678223365794425
13299463 15 17895478136472403557
1420 336 17975688394482256922
14251711 518 18410580582253217146
14817 1 16525306083738537145
15881359 60 18053950554453063129
15906896 17 18126576613240760889
16945 1 17968657262503992641
17834072 14 18118651436369504842
20201158 50 18115579490938791471
20645476 183 17103158826315716550
20645477 70 17767116880550526647
21061003 4 18195537110434711121
22713034 7 18412271652648470375
23419403 2 16460712146397229528
257057 1 18264747939840076850
2748010 2 18338513178478317229
81228 2 18196086647110360529

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.97
2.85
1.31
1.67
1.13
0.07
-2.15
-0.37
-0.25
0.54
-0.21
-0.03
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.453

>  <PUBCHEM_SHAPE_VOLUME>
173.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
