8124
  -OEChem-10091909493D

 25 24  0     0  0  0  0  0  0999 V2000
    4.7921    0.9151   -0.0861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.3811   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.3983    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.5236    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    0.4034   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -0.2812    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -0.5173   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.6152    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    0.2762   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.1554    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.0352    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -1.0623   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.1746   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.1729    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    1.0559   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    1.0524    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.9536    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.9204   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -1.1846    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -1.1495   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.2051    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    1.3057   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    0.8939    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    0.9326   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -0.4017   -0.0670 H   0  0  0  0  0  0  0  0  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
10 0.72
2 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001FBC00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1382

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.236

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856572535279936
114248 4 18113617902080997817
14123238 8 18060137648000434613
14251718 22 18334857259656120995
15242433 33 18342458153231741350
15501527 16 18335702690316040709
17834072 33 18270961353078770949
17834076 25 18273215309256156484
18342897 14 18131633391528127289
190213 19 17676210173381435077
20279233 1 17676213472201246362
20645477 70 18339643339525740326
20719005 15 18410855460133443041
20724930 37 7997973474777270624
20767249 13 8790886276742640553
22485316 2 18411416224133341399
23402539 116 17989481918835730981
23402655 69 18413668002493159405
23532345 1 18261397784340910672
366044 4 18260829310964757283
42788 4 18409729564822332525
449060 50 18334575776174014876
522135 26 18413671301302310206

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
11.78
0.98
0.61
4.86
0.13
0
-0.98
-0.38
-0.74
-0.01
0.01
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.747

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$