81591
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.5644   -1.1664    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.3113   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.5509    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.8474   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.5991   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.9851    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    0.9442    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.3166    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.1366   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.3013   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -0.0348   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.0945    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.1625   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.0953    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    2.3522    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    2.3185    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -0.3061    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.4534    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.0614   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.1132   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.3391   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    1.4882   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.6885    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.8815    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    0.0795    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    1.1745    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -2.6212   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -3.1381    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    1.9293   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    2.3654   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    3.0257   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -1.0408    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    1.2167   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    1.0692    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    3.3051   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    3.2449    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  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>
81591

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.63
11 0.09
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
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 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>
00013EB700000002

>  <PUBCHEM_MMFF94_ENERGY>
24.5536

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618223248604320438
10730089 173 18413110572063434152
12107183 9 18263068935100202642
12390115 104 18341909488534465538
12596602 18 17240760718241808120
13897977 58 18410855464692199927
14123255 352 18408319973820089652
14123255 52 18338797818919745446
1420 369 9151166554614211076
14251752 14 12895084976417953891
14251764 38 18050285066629471368
14251764 75 18126575509234368761
14257110 125 18408886230935161124
15196674 1 18338234864607761010
17834072 32 18410857659652778656
20645477 56 18273216408483194562
21652331 79 18336264552745489017
21734292 116 18410854352512688728
23227448 37 18341893012918618389
23272321 79 18409449184925080417
23403322 49 9295278448249645425
23557571 272 18059298772015497246
23559900 14 17908702834888645079
23590187 49 18410292506175185308
245318 6 17532954894131540644
270888 7 18409729543358370360
2838139 119 18272080622289474396
3472631 163 18413672396181601396
441001 317 18339078293696356454
474 4 17894917330008362614
5104073 3 18187651236952041371
59682541 35 18188784937220860161
59682541 52 16988288547737733444
6299153 45 18335696089119599250
7062679 6 18335987553821182660
7808743 9 18411415129106429322
8199 26 18410573946702655746
9981440 41 18334013908537035234

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.16
2.94
0.71
18.52
0.02
0
-11.07
0.1
-0.48
0.09
0.1
0.07
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.423

>  <PUBCHEM_SHAPE_VOLUME>
188.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
