61092
 OpenBabel05082101303D

 33 32  0  0  1  0  0  0  0  0999 V2000
    1.7431   -0.9792    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -0.8150   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.4910   -0.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9740    1.2225    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.4055    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    1.1564    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    2.8405   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.0475   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    0.1330    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -1.3146   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.8245    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -2.0247   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.3384   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.7289   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.2951    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0191    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.5129   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.2604    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    2.1148   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.9831    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    3.6489   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    3.0859   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.8323   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    0.0148   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.2862   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.0097    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    0.1855    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -1.7938    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -2.8625    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.2249    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -1.6550   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.9959   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -2.2024   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61092

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
37
59
202
44
94
151
193
173
96
86
201
159
132
62
4
179
212
43
214
191
116
12
165
219
182
171
143
61
2
194
73
142
204
135
56
110
141
119
147
190
174
157
47
109
32
125
169
106
7
9
78
60
17
140
113
71
137
42
58
108
198
3
184
131
74
124
207
150
195
31
46
98
27
102
196
167
164
51
210
77
104
172
155
138
139
92
133
211
208
205
203
146
134
33
187
22
161
89
112
97
115
152
63
28
23
8
177
114
53
39
221
10
181
55
148
6
95
88
149
85
91
35
160
217
5
101
136
93
48
70
215
19
118
175
49
14
82
26
20
213
105
192
189
50
103
166
76
197
65
72
66
117
206
145
99
183
54
144
176
218
67
29
220
80
107
216
15
52
178
123
180
186
156
158
111
81
90
21
120
128
57
121
129
83
100
16
200
75
30
64
126
170
185
18
38
24
162
153
34
87
45
199
79
69
163
127
154
36
168
13
122
209
130
68
41
11
84
25
40

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
2 -0.57
31 0.15
32 0.15
33 0.06
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000EEA400000025

>  <PUBCHEM_MMFF94_ENERGY>
17.3982

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.536

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251705 54 18121500416804817027
14251711 518 18339628048935842259
14251745 187 18271521979755870682
15001771 113 18412547634335629297
15076042 46 18131355210912723449
15775835 57 18194122910700444306
16945 1 18189603952317645617
17990270 104 18192423284840957779
19766037 51 18043266814540677395
20645476 183 17531807918471359713
20645477 70 17758104179400350991
20711983 138 18343577421751133915
20711985 344 18264472997593019449
20871999 31 18259981548586255253
22213442 358 18410856581584325824
22721475 48 18271805679377635822
22802520 49 18342177726411862098
23552423 10 17976537531408010181
2748010 2 18339347656327183285
2897 32 17978502366954851685
66348 1 18340761533896997051
7364860 26 18124595541968460560
75552 356 18343019956476237406
81228 2 18265034865209745361

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.02
2.78
1.03
2.32
0.85
0.08
-3.15
0.05
-0.37
-0.57
-0.13
0.05
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.882

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
