114447
  -OEChem-10101915433D

 22 21  0     1  0  0  0  0  0999 V2000
    1.7721    1.7304   -1.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.5441   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -1.3729   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    1.1569    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.4247    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.4374    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8985    0.3411    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.3801    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.1026    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.0021    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -1.0445   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.8800   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.2741    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    0.9041    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.1776   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    0.7279    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.1336    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.0946    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -0.5874    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.8645    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -1.4118   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -0.6026   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114447

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.66
11 0.06
2 -0.43
3 -0.57
4 -0.57
6 0.35
7 0.28
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001BF0F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16487253274680602402
12162725 195 18335706065537466317
12932764 1 16515677870936032515
14123238 8 18409726287646163266
14251717 144 18334011713507656614
14252887 29 18410576167548998594
14325111 11 18343865511077681203
15477762 27 18408324397578421222
177051 138 18272654549514594599
18186145 218 17603305972802201377
190213 19 18412261735832455147
20339313 130 18187374237278660788
20671657 1 17896893255435641212
20871998 22 18262798459106929358
21501925 9 18409444816858963792
22485316 2 17917706898869377359
23402539 116 18260536810374045684
3248919 1 18335424599013377843
42 15 18201720647775567915
449060 50 17774996925556302024

> <PUBCHEM_SHAPE_MULTIPOLES>
210.64
8.35
1.33
0.82
4.31
0.41
0.03
-1.59
-0.8
-0.35
0.35
-0.47
0.09
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.599

> <PUBCHEM_SHAPE_VOLUME>
133.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$