67296
  -OEChem-04232411183D

 40 40  0     0  0  0  0  0  0999 V2000
    3.2475   -2.2006   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.0336    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.0596   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.0544   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    0.0569    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    0.1135   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.0025   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.0132   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061    0.0843    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.1630   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587    0.1023    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.9526    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.4319   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.7963    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    1.5882    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    0.4740    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.9819    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.7683    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.0133   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.7394   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.7186   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -1.0225   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.7567    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.9995    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.0844    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.6512    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -0.9269   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.8284   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.7828   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.9401   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134    0.9904    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710   -0.7678    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1650    0.1598    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035   -0.8054   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    0.9665   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    2.3069   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -1.6553    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    2.5775    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    0.5959    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -2.8447    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67296

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 11 hydrophobe
6 10 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>
3

> <PUBCHEM_CONFORMER_ID>
000106E000000001

> <PUBCHEM_MMFF94_ENERGY>
17.6474

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18272370884531850316
10688039 33 18259702281128698668
11524674 6 16226053306246893859
125118 31 18411704262432568729
13073987 5 18339643335246317937
13167372 99 18272656697367845777
13533116 47 18410576145631258234
13668630 136 12685090371673599729
14123256 10 13039188104531506499
1420 363 16805324396948192321
14251752 14 12179835114083596367
14251764 18 17917710228180980591
14251764 46 16200152093044907876
15348495 7 17750241460012137337
15475509 35 16516505743996188776
17834076 25 15769777953018256021
20157964 124 18411420613399812455
20281389 69 18343866606927721321
20397935 70 18409452453427341518
21130983 4 17060623308868369041
21150785 3 10375868584939768225
21267235 1 18410575042647186622
22224240 67 18411417328588958399
23035841 295 13551473670810997689
23536379 177 18409730647528585737
28498 318 14129050414415517963
300161 21 17846494846479354951
34797466 226 13542465388428088865
42630746 31 18409167697295979134
4340502 62 18334575750077455706
465052 167 13406797718076003600
5374978 207 18411698785979475008
6438161 24 10015597077687594996
8209 1 10447929469160021577

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
20.8
1.24
0.89
39.36
0.21
-0.03
-1.76
5.08
-2.46
0.04
-0.14
-0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.545

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$