87070941
 OpenBabel05082101323D

 73 75  0  0  1  0  0  0  0  0999 V2000
    6.0841    1.5127   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.6720   -0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2821    0.9284   -0.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0239    0.5651   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3816   -0.0460   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.5830   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.2738    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.7982    0.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0514    0.0804    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    2.8221   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    1.2423    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -0.0592    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    2.4038    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.9843   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.1710   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.0869    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -0.5921    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722   -0.9004    0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6090   -0.8439    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -2.0544   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.6608   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141   -1.4093    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -1.2701    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.1451   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9637   -0.5049    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -0.3998   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -3.0386   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.5198   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -2.2880    1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.3119    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.9582   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -0.8954   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.4374   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -1.4693   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.9005   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    3.0292    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    2.8240    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    2.6121   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.4948   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    3.6635   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.2183   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.0062    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.7048    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.8198    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.4383    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.7020    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    2.7350    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    3.2991    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    1.3150   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0478   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -0.4153    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.7175    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399   -0.2498   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -2.6050   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -1.6598   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.1725   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -1.9907    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7949   -2.0411    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195   -0.5695    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    0.1151   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    0.5013    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -0.9742    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    0.2567   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -1.3900   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008   -3.5541    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.5607    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -3.8137   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230   -0.7879   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -2.3414   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.0591   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.5868    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -2.8526    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.8398   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 73  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 10  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  2  3  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  2  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  3  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  6  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  6  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87070941

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
12 0.14
14 -0.29
15 -0.15
16 -0.29
17 -0.15
18 0.14
19 -0.14
21 0.14
23 -0.14
24 0.28
25 0.14
29 -0.3
4 0.14
49 0.15
50 0.15
51 0.15
52 0.15
71 0.15
72 0.15
73 0.4
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 22 hydrophobe
3 20 27 28 hydrophobe
5 2 3 4 5 6 rings
6 19 21 23 24 25 26 rings
6 2 4 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
053098DD00000059

>  <PUBCHEM_MMFF94_ENERGY>
89.9787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.805

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18040999501885055700
10692045 39 12823023040205227068
11135926 11 15502374487686965385
11724838 91 18113900456065060662
12236239 1 18114464470284349556
13533116 47 17531530872286361648
13673619 4 18272085015666692985
13690498 29 18114175333698075173
13782708 43 18272642454812875018
13914758 101 10953454137665014004
14068700 675 18342739667622468705
14251764 30 18411410717985151379
14856354 85 18202006534232136157
14955137 171 17060339647379038033
15183329 4 18408602586736955955
15301273 46 16558755589840515217
15352257 5 17917716773110545966
15876981 60 18040722416149378765
18335252 98 18201726141613882486
18608769 82 17703789223968637622
19377110 9 18335981987348290578
19958102 18 16588025667377556106
21637258 2 18260821597007983363
21781051 124 17775292643130526134
21796203 349 18124063319133696067
2303208 19 16774080648552489996
23081809 10 18041001696249373072
23522609 53 18191895382138183404
23559900 14 17458632280191130885
23569914 152 14639881188249668531
2747138 104 17489870432069847968
2838139 119 10881399859241761279
34797466 226 17704077305169525828
397830 11 17131254878789636482
4015057 19 16733280017908118861
437815 12 17775284997455391595
4938544 92 17917438554230586345
5219985 9 18411135857474516525
54039377 194 18260838146245443027
5969126 39 17676200256639955949
7226269 152 8574711312743448207
9953998 17 17561368379285067027
999808 66 17917714599714162191

>  <PUBCHEM_SHAPE_MULTIPOLES>
590.94
20.39
2.63
1.81
14.47
0.24
0.19
-12.71
0.03
-3.55
0.26
0.18
-0.12
-1.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1215.678

>  <PUBCHEM_SHAPE_VOLUME>
340.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
