15929307
  -OEChem-10081923233D

 77 77  0     0  0  0  0  0  0999 V2000
   -2.4206   -0.4382   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    2.0222   -2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    3.9034   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.3240    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -4.2709    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -4.6412    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.7857   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -3.3332    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -2.9716   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.4204   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -1.1551    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.1936    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -3.4655    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -2.1716    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1447    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.4611    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.7093   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    2.5575    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.4883   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -3.8350   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.5277   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.0669    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    2.3904    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.7340   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    2.6852   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    0.8350    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.3054    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    0.9730   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -0.2917    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -0.8758    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -1.2515   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    2.6147   -3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    4.0265    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -5.1940    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -3.8498    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -5.3678    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -5.1675   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -1.9185   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -1.7936    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.2646    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.4038   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.0779    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -1.4840   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -2.9753    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -1.9364    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.9137   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    2.9591   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    3.4018    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -4.9020   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -3.3396   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -3.7008   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -3.8135   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -4.4113   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -2.7696   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.7770    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    2.9046    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.2155    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.1146    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    1.3644    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.4795    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    2.2207    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    1.1121    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    1.2760   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -1.3324   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    3.2021    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -1.7822    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -0.2075    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.1468    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -1.6138   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1116   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490   -0.7915   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    1.9478   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.5786   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    2.7817   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.7443    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    3.4096   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    5.0719    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 64  1  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  1  0  0  0  0
  4 65  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 17  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 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 28  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  2  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15929307

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.53
10 0.14
11 0.28
12 -0.14
13 -0.29
14 -0.29
15 -0.14
16 -0.28
17 -0.29
18 0.14
19 0.08
2 -0.36
20 0.14
21 0.14
22 0.14
23 0.08
24 0.08
25 0.08
26 0.14
27 0.14
28 -0.29
29 -0.28
3 -0.36
30 0.14
31 0.14
32 0.28
33 0.28
4 -0.53
44 0.15
45 0.15
46 0.15
5 0.14
6 0.14
63 0.15
64 0.45
65 0.45
7 0.14
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 21 hydrophobe
1 27 hydrophobe
1 3 acceptor
1 4 donor
3 29 30 31 hydrophobe
4 16 18 22 28 hydrophobe
4 5 6 8 13 hydrophobe
4 7 9 10 17 hydrophobe
6 12 15 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_CONFORMER_ID>
00F30FDB00000003

> <PUBCHEM_MMFF94_ENERGY>
80.4083

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18059306383219596945
10675989 125 15161766323930061132
10928967 22 18040712559288747432
14117953 113 18259982699954190575
14279260 333 17701833077277662518
14415360 78 17975978657273200973
144659 178 18263934404926570172
20764821 26 18337965591881188098
35225 105 17832101212537317019
392239 28 18199196255146189433
4435113 14 17916324783374106598
508706 21 18412830187787143418
581034 39 18262536800793182060
79837 15 18411135810409023178

> <PUBCHEM_SHAPE_MULTIPOLES>
655.65
11.08
6.56
2.1
19.47
3.61
0.97
-0.81
-2.8
-4.7
-0.19
-1.59
-1.11
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.131

> <PUBCHEM_SHAPE_VOLUME>
388.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$