61955
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.0960    1.0971   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -1.1574    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    2.8053    0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.5135    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.3490   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    0.8733   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -2.7160    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    1.7267   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.7782    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.1017    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.5130   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -0.5841   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.5752    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.0434   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.4123    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.4768   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -0.8268   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.3957   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.8089   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -3.2785    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -2.6221    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.2969   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    0.1240    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.6982    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    1.4737   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.6451   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.5807    0.3630 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 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61955

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
88
202
272
275
213
38
91
21
34
257
271
43
154
143
164
220
8
248
9
247
82
5
246
222
192
189
141
71
191
169
113
235
241
280
11
239
92
90
83
197
120
281
131
54
93
76
39
282
140
105
14
267
2
178
78
201
59
47
145
186
204
194
46
276
283
6
155
130
41
278
138
195
159
61
264
265
7
225
74
95
256
269
107
42
223
31
205
133
263
103
100
30
85
212
23
237
102
53
127
81
193
165
242
198
56
75
233
147
211
249
167
156
188
136
160
153
108
132
158
135
24
114
57
255
62
123
96
52
203
258
228
259
87
183
27
115
250
161
13
215
10
273
89
208
171
216
128
199
244
234
20
35
184
12
210
69
77
134
109
51
200
117
29
168
254
253
32
274
58
142
209
175
277
173
149
229
146
185
226
121
60
240
232
236
15
50
207
268
110
266
63
40
101
196
45
68
251
112
152
139
219
19
80
122
177
150
55
180
163
221
217
70
16
230
98
252
245
18
26
67
64
243
65
137
187
99
17
124
3
218
119
279
179
49
260
170
104
157
129
73
79
214
66
148
28
86
44
25
270
4
37
72
206
166
261
231
227
48
151
106
224
262
84
33
111
97
36
190
238
126
22
162
94
125
176
174
116
172
144
181
118

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.04
11 -0.15
12 -0.15
13 -0.01
2 -0.28
25 0.15
26 0.15
27 0.15
3 -0.57
6 0.06
8 0.66
9 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
5 2 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F20300000058

>  <PUBCHEM_MMFF94_ENERGY>
14.406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339927021619801479
10618630 7 18410291449550115455
11127187 94 18334568023937211957
12932764 1 17605277268407578724
14251710 61 18339927116383258567
15279307 12 17973727973860576467
18186145 218 11170455891258083361
18915474 69 18334017228298477358
19107657 162 18201999898048922750
19766037 51 18262804093845792599
20281407 28 18341894099592862329
20281475 54 18411421730381427361
20291156 8 18339080509699346039
20645477 70 17759507165027826919
20871998 22 18267861873229888665
20871999 31 18187077360907559261
21634736 98 18334860562596955982
21665056 4 17906169555945063581
23402539 116 16733267842403139556
23402655 69 17823702971331938508
23500284 5 18411420618148408635
238078 22 18339091478713120901
2871803 45 18334288794822702103
4416823 128 18338799030485540847
53777708 50 18336837390188541852
94968 8 18265331887978454411

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.39
2.59
0.81
0.14
0.19
0
-5.41
-1.09
-2.49
0.35
0.17
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.673

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
