13213649
 OpenBabel05082101323D

 42 42  0  0  1  0  0  0  0  0999 V2000
    2.9860    1.8821    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -0.6322    0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2910   -1.8384   -0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824    0.6356   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.6739   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.6036   -0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4150   -0.9541    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -1.5776   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.3898    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -3.0585    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    0.2792   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.1964   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.0240    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.3189    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    2.4046    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    1.8251   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.4425    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.0859   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    1.5138    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.7713   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.1567   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.6038   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.6420    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.4937   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.8320   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.6446    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -2.8380    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -3.8813   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -3.4450    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.0300   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    0.3018   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -0.7067   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -2.0291    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -1.0378   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.0669    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.1903    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    2.9839    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    2.0067    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    3.0853    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    2.3817   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.4946   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.0215   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  1  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13213649

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
2 0.14
23 0.15
26 0.15
35 0.4
36 0.15
6 0.42
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
3 14 15 16 hydrophobe
4 3 8 12 13 hydrophobe
6 2 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00C99FD1000000E4

>  <PUBCHEM_MMFF94_ENERGY>
40.646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341888589424426853
11715629 250 18341607187361745112
12491281 212 18408609162373330786
13538477 17 18189329237645949514
13618510 140 18338234847670699373
14251751 93 18341619195768674991
15309172 13 18261396615518806481
15775835 57 18334579018621271485
16752209 62 18338503231682199959
16945 1 18116989086336332534
17357990 137 18261112954693879538
18186145 218 18272937111260559896
20510252 161 18341613784389144995
20539926 19 18337957791978011425
20671657 1 18124596371129003923
21524375 3 18411420570751001791
22094290 62 18265893549394051874
23402539 116 18127969909253303079
23419403 2 13315302592341589815
23557571 272 17702083966805418339
23559900 14 18059860546176040158
2748010 2 18337401430805161159
305870 269 18261957345006115583
53812653 8 18336543914693482467
568465 68 14996281435498945872
6992083 37 18040430027264362878
7364860 26 18051979108460994311
81228 2 18123470741731118211
90525 40 18408886222102717983

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.87
2.69
1.25
2.23
0.88
0.02
-3.29
0.69
-1.63
-0.34
-0.02
-0.16
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.06

>  <PUBCHEM_SHAPE_VOLUME>
192.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
