79554
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.5900   -1.6363    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.7441   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.9967   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.3157   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -0.7401   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.1785    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -2.0351   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.4981    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -1.8014   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -1.3746    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.1117    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    0.0453    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.8902    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    1.2192   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    2.0643   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    2.2287   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.5734    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.5998   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.0891   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.8666   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.1703    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -0.1390   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    0.6385    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    1.4262    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.6421   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -2.6518    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    3.0787   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    3.0984    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    2.3307    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -1.2500    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -2.2382    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.7343    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.8106    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    1.3476   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    2.8540   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    3.1436   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79554

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe
6 11 12 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>
000136C200000038

>  <PUBCHEM_MMFF94_ENERGY>
27.0047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413389851958357188
10670039 82 17976833304932860140
11370993 70 18410007737085581436
122479 349 18335703827801437414
12596602 18 15575013787600158748
14123255 52 18411134732208792238
14251764 30 12679169578931170061
14251764 38 18340202973690595224
14957384 54 18335687357050153048
17834072 32 18412545435787257280
20645477 56 18270972335843215046
21249577 43 18411421717523243504
212916 134 17095523959385540443
21524375 3 18264209110544543014
23227448 37 18270678791622975676
23503958 25 18264506116623714124
23557571 272 18116740502446326795
23559900 14 18194116305273390970
27216 239 18335984271885679354
3187 122 17895762940244129233
328317 168 18342168973083545788
351380 180 18338795611675664538
3524813 1 18412825776845116096
4028521 119 18412827975651684468
43658 37 18340481175511368308
526903 126 18263647256145288361
8050 44 18337957774855956630
9981440 41 18187082840832642531

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.25
2.81
1.03
8.72
0.6
0.1
6.61
-0.05
0.59
-0.09
-0.17
-0.21
1.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.499

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
