5352438
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.2517   -1.2722    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.5200   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.5590   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.8376    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.6358   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.2817    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.4504   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -0.6991    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.5518    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.7966   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    0.3840    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.7301   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.1017    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.7862   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.5264    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    2.3366   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.1727   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -2.4474   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.8629    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.9663   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -0.9336    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    2.4926    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    1.0842    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.9190    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -0.0669   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    1.3134   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.0056    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    2.0635   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    1.2440   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.6201   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352438

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
124
117
79
35
46
102
14
4
239
96
237
248
203
210
17
247
185
161
212
136
56
11
245
186
215
38
5
44
199
31
89
58
16
43
3
192
100
127
244
173
81
218
259
78
187
87
7
175
41
54
137
250
202
28
243
76
241
129
104
158
253
8
151
24
40
21
178
225
84
101
260
139
68
197
118
256
251
34
71
232
213
30
69
29
238
75
164
120
167
224
140
121
27
108
222
92
246
49
255
39
65
97
169
168
55
207
179
20
72
135
160
242
12
10
42
170
188
103
257
193
165
236
143
6
95
67
174
110
177
142
183
159
155
47
52
114
235
19
37
83
93
152
59
145
162
85
144
156
109
25
122
99
201
191
206
182
220
228
1
88
53
166
132
119
221
86
70
138
74
209
231
26
73
22
115
133
233
82
125
226
227
36
51
171
254
208
128
80
113
240
149
204
184
111
13
195
90
105
258
196
106
77
33
150
60
130
163
63
18
134
194
190
91
32
180
94
154
147
249
107
198
48
62
66
229
181
214
146
148
157
219
189
45
200
211
98
223
141
123
61
112
176
205
217
126
216
230
131
153
9
252
172
50
234
23
57
116
64
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
2 -0.57
21 0.15
27 0.15
3 0.06
5 0.14
6 0.28
7 0.66
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051ABF600000075

>  <PUBCHEM_MMFF94_ENERGY>
11.6856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17555188951526454897
15775835 57 18409453574455477431
15881359 60 17048765298884463641
16945 1 18043818571645710354
17834069 15 18335693979720853240
21922407 69 15430326891937087569
21947302 44 18202281420106756216
220403 375 18197477718334812506
22959321 45 17615143499353985561
22959321 8 18336540513116125701
23419403 2 16529419330931339458
25610 171 17749398121481806361
2803657 2 16680342587600988249
5084963 1 18126850636211472256
54338 74 17468747941421112507
549884 4 18200879474172686653
66348 1 18265339412755804337
81228 2 17832443255190945243

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.68
2.33
1.37
0.61
0.43
-0.05
-1.71
-0.17
-0.1
0.1
0.02
-0.37
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.546

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
