54108293
  -OEChem-04252412333D

 28 28  0     1  0  0  0  0  0999 V2000
    0.3313    2.3332    0.3311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -1.9168   -0.5088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    1.0867    0.4634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    3.7323   -0.3574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -1.2281    0.6219 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8182   -0.7605    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -2.5554   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.1250   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.4070    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.1431   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.5712   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    1.1518    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.0764   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.7153   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    1.5130    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.5795    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -3.1591   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    1.1809    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    2.0806   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.1710   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -1.5108   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -2.0869   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    2.5234    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -4.0618   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.4706   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.4319    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.4112    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    1.8555   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  3  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54108293

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
42
234
292
303
49
142
176
155
67
112
180
226
118
232
129
128
205
143
7
220
218
224
111
243
96
154
289
103
284
9
133
236
310
55
10
295
158
23
77
181
57
247
290
113
261
18
187
198
260
3
108
171
239
104
288
193
294
117
301
208
242
25
122
100
33
136
83
110
225
228
30
36
28
311
132
91
109
189
144
199
92
248
308
37
265
164
223
68
276
207
186
61
204
251
21
31
268
74
274
203
217
52
165
299
283
282
45
2
173
98
206
287
305
195
240
285
170
134
125
172
168
244
221
257
87
250
277
293
263
151
114
309
69
130
167
190
99
32
245
281
280
105
233
79
258
71
137
201
145
313
127
97
94
8
153
157
194
162
38
35
80
50
246
81
296
6
63
43
141
215
291
229
300
267
307
106
123
278
56
54
212
156
270
161
302
29
219
150
264
88
262
22
149
312
72
11
46
73
41
252
297
116
169
286
273
66
147
47
107
148
177
48
200
227
44
60
254
70
19
266
65
84
175
34
85
196
64
14
86
20
131
174
238
51
214
163
101
27
121
26
235
146
82
140
231
279
152
178
210
216
298
138
15
76
272
304
16
256
179
39
12
126
209
160
185
124
306
89
75
102
222
230
241
249
202
62
182
259
4
237
213
5
211
255
269
188
271
40
166
120
159
24
275
183
191
139
59
93
95
119
53
197
135
115
192
58
13
78
253
17
184

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.14
11 0.42
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.28
18 -0.07
19 -0.01
2 -0.18
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.18
4 -0.14
5 1.51
6 -0.55
7 -0.55
8 -0.35
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 acceptor
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0339A08500000001

> <PUBCHEM_MMFF94_ENERGY>
31.5272

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16536515458728399122
11045515 52 17974558406636980463
11405975 8 18334574608090622898
11578080 2 17273388738232660904
12107183 9 18046614612914921906
12403259 226 18127124401832695435
12500047 106 18337669720089633885
12507560 40 18410579487326421142
13583140 156 17774430702637399350
13675066 3 18408327704877189034
15196674 1 18340485573727002748
15375358 24 18342453699556344740
18186145 218 17988095468795622662
20645477 56 18412830187807768361
20645477 70 17988926622419131406
21065198 57 18410573972646454948
21279426 13 18195528082592939572
21421861 104 17678726840203269682
21524375 3 18043811988293951181
2306618 200 18201444722402902347
23402539 116 18265607865898238271
23559900 14 18270108140656061883
3084891 72 18124311597701740985
335352 9 18195245521052598796
4214541 1 18411981368709471550
5104073 3 18411699877032836466
5283173 99 18337951195293613416
59755656 520 18262231098353990341
633830 44 17240773878079429702
9709674 26 18413387631238901180

> <PUBCHEM_SHAPE_MULTIPOLES>
378.86
10.55
3.66
0.96
5.97
0.34
0.29
1.6
-0.51
-5.32
-0.48
-0.59
-0.28
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.9

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$