3023273
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5142   -0.2868    0.5308 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    0.0470   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.2674    1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.4978    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.0734   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    0.2303   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.0379    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.2718   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.1173    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    1.3648   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.9725    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341   -0.8128   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -2.2443   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    1.3248    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -0.4618   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.5632   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.1621   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    0.8477    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.9177    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    1.4230   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    1.7841    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    2.0032   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -0.9923   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.9997    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.6272    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.5160   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.8927    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -2.4708   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.1496    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023273

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
12 -0.14
13 0.18
14 0.23
2 -0.43
29 0.15
3 -0.57
4 -0.57
5 0.06
6 0.18
7 0.28
8 0.05
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 5 10 11 hydrophobe
5 1 4 8 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
002E21A900000006

>  <PUBCHEM_MMFF94_ENERGY>
12.5502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775563161006866655
10680689 15 17385442102881076405
11401426 45 12103840142350600810
12236239 1 18113058246757759287
12251169 10 18411140242725614693
124424 183 17203323394902744681
12500047 106 18201434753419999463
12932764 1 17749377157530065676
13167823 11 18334294258216184082
13675066 3 17632290168952399318
13897977 58 18410863182848969565
14004511 7 11815906668692839334
14445660 50 18408325475435812461
14965852 173 18340767143234756725
15375462 189 17967246494612171496
15653759 3 17847057804853879699
17834072 33 18335142024672778060
18186145 218 18040710364401754988
19050596 39 18261109677649630928
19422 9 18408321107707234662
200 152 15429755094656880965
20279233 1 17060341820553069575
20281475 54 18336256907809379086
20645464 45 17775571927362003255
20645477 56 18271530814777749189
20645477 70 14996547461668074178
20828058 44 18412262830938436878
22485316 2 18410854369560013502
23402539 116 18201994426988503525
23559900 14 18058738992138148934
4214541 1 18411982442430170556
5104073 3 18410855486314710784
573450 72 18410285904520554483
77779 3 18411420622316820756

>  <PUBCHEM_SHAPE_MULTIPOLES>
275.24
11.03
1.52
0.93
6.53
0.33
-0.15
-0.03
-0.96
-1.11
0.14
0.25
0.02
-0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.02

>  <PUBCHEM_SHAPE_VOLUME>
169.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
