5367676
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.9164   -0.1788    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    1.9263    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.8157   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.2204   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.1408    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -0.4493   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -1.1431    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800    0.5779   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.4817    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.4733   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    0.3907    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    1.1001   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.0826   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    0.4066   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.0584    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8371   -1.5732   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.7114    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -1.4372    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.4823   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    0.8324   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    0.8966    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.4753   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.5463    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -1.0757    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163   -1.1077   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.7606    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.8222   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522    0.0772   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    1.2025   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    1.2308    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.5226   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    1.0693   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.2713    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.3692    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    2.1809   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218   -1.3805    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.5763   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    0.9605   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494   -2.6611    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4608   -1.3239   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2949   -1.1290    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367676

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
10
188
27
207
178
184
129
71
110
137
288
155
179
279
52
47
280
127
58
162
63
26
289
167
6
12
254
190
232
250
79
275
53
189
69
94
281
251
160
70
158
142
140
138
64
39
123
92
25
291
74
285
97
157
34
194
107
171
293
43
21
284
91
89
148
180
267
133
269
13
253
18
104
220
227
235
14
276
247
15
105
199
9
218
169
198
139
294
239
246
56
182
283
202
41
217
8
55
230
282
228
248
187
85
19
153
147
109
172
2
121
262
195
292
83
173
131
213
81
159
225
203
78
112
249
72
181
166
273
290
134
146
222
28
231
204
156
4
16
37
244
143
286
214
183
229
177
274
144
263
150
11
51
277
136
31
45
114
100
151
216
186
113
208
36
265
175
245
3
165
257
32
163
20
118
84
271
161
87
210
236
278
49
103
126
98
154
170
60
62
125
30
66
135
68
145
185
191
243
209
260
119
238
174
67
196
24
102
115
176
40
270
99
35
82
5
128
261
76
252
17
50
212
192
23
42
226
149
73
57
272
206
130
117
259
29
152
219
65
86
77
242
268
88
93
132
197
75
223
164
48
141
234
46
241
61
120
168
33
215
7
240
193
255
111
211
106
44
256
122
22
266
59
101
237
205
108
38
264
96
95
80
224
90
201
124
116
258
233
200
221
287

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.14
11 0.28
12 -0.29
13 0.14
14 -0.29
15 -0.1
17 0.83
2 -0.57
35 0.15
38 0.15
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0051E77C0000000A

>  <PUBCHEM_MMFF94_ENERGY>
4.3849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18130229229971896998
10299344 5 13758355574910740460
10968037 39 18411981347603763709
11315181 36 18341896282174889537
12091667 2 17894352160031616041
13288520 33 18411979170788509221
13533116 47 17241035506202144594
14123256 10 18202563973652826086
1420 363 17418373593061983983
14251718 22 18335419054558803763
14251764 18 15140958444405368452
14251764 46 17603303752082491771
14350574 20 18409445904403483585
14729087 3 12251899296168807327
15716309 27 12103841259479941104
17834076 25 17603586313791364872
18335252 98 18342178864388453958
20621476 8 10953456324045766168
21150785 3 18187082862233261282
21267235 1 17988925582599156577
21304253 13 9511455623968183227
22224240 67 17458344148373521882
22896161 15 18411699885126975982
23035841 295 15697996340493420255
23402539 116 11963398453041337323
246663 6 16343986909924293942
28498 318 7925637709156907128
33684 2 17822009804660062210
4325135 7 18335420175096966366
5207 217 18409167705838200618
59682541 35 18343580772368853090
67123 10 18408886248378741990
8209 1 18410292505890322702

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
26.93
1.3
0.76
21.26
0.03
0
-4.55
-5.53
-1.62
0
-0.31
0.06
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.328

>  <PUBCHEM_SHAPE_VOLUME>
210.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
