31265
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3876   -0.6351   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.3623    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.3931   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.9384   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.3829   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.6288   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    1.6466    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.7955    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.1114    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.8261   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.2307   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.8144   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.6028   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -0.8237    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    2.3371   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    1.2070   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.8744   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -2.5789    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.7769    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    2.2055    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    2.2853    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -0.5892    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    0.8537    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    1.3911   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    1.5150   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    0.1097   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31265

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
227
224
102
70
225
63
65
235
95
176
200
193
159
134
233
155
228
196
126
11
40
204
205
136
189
5
236
36
7
106
117
207
209
32
153
87
38
18
42
44
174
64
213
80
220
185
229
45
180
137
184
21
9
128
83
75
110
182
48
165
52
221
12
171
4
141
178
71
214
24
118
25
190
119
187
3
169
199
39
218
168
77
216
62
6
219
177
127
16
37
222
61
79
149
144
172
164
50
88
68
108
175
56
167
121
183
59
84
223
67
192
20
101
170
120
2
202
140
230
122
142
158
146
114
19
100
145
26
211
173
154
23
47
217
46
125
13
215
54
55
73
41
123
147
150
210
22
60
111
98
130
151
17
186
35
97
33
124
91
72
74
206
201
43
85
131
156
105
34
195
92
15
157
89
27
8
226
58
139
94
212
234
112
129
103
10
115
90
160
232
69
138
78
163
31
99
14
76
53
179
132
181
109
96
133
161
82
116
86
197
28
66
57
166
198
81
194
29
148
104
191
93
208
113
152
231
143
30
203
107
162
188
135
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00007A21000000E3

>  <PUBCHEM_MMFF94_ENERGY>
17.9281

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13591409469902218346
14390081 3 18113897148360033189
16945 1 18202289069427627486
21040471 1 18192717966968762686
21930827 45 17458920343299098507
21947302 44 18411698819954091613
220403 375 17411040048131489624
230 275 17822279172372041301
305870 269 18261938734991690178
5084963 1 18040443212850806591

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.84
1.66
1.19
3.33
0.17
-0.22
0.95
1.19
-0.83
-0.1
-0.15
0.19
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.799

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
