61985
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.2834    1.7705   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.4123    1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -1.3133   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.0742    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.7304    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.4487    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4270   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084   -1.1063    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.0932   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -2.6220    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.7066    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    0.8828    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.5096    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.1366    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.4517   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -2.5089   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    1.4608   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.3515    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.3642    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    2.8146    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.7509   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.8298    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.7579   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    0.3502   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.8205    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.7515   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    3.1838   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.8021   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.9450   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -3.0107    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -3.0715    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.0349    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.1143    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.7954    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -3.2601    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -3.2855   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61985

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.66
12 0.46
13 -0.04
14 -0.15
15 -0.15
16 -0.01
2 -0.57
3 -0.28
34 0.15
35 0.15
36 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
5 3 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F221000000AC

>  <PUBCHEM_MMFF94_ENERGY>
20.7855

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339930423650202566
10968037 57 18341056237468015858
117890 22 18341900658430137486
12006461 19 18411136922800433672
12555020 224 18338224956524521445
12633257 1 18058743402921537352
13551218 46 18410863157189916251
14251705 54 18048039858994142322
14251731 5 18411140238446744330
15352361 1 18410854365460465294
19141452 34 18410857616244260808
20281475 54 18409451388660437516
20291156 8 18408604798792163322
20621476 51 18201992261634591646
20621476 91 18189873393845539314
20681677 274 18272644650169157976
21673915 165 18411415150903122954
23559900 14 18342167908428074368
24859131 72 18272090491607330326
4283 87 18261386703320350370
9709674 26 18335985384424627458

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.3
3.33
0.89
8.17
1.25
0.04
5.83
-0.26
-0.02
0.43
-0.12
-0.3
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.834

>  <PUBCHEM_SHAPE_VOLUME>
186.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
