54330946
  -OEChem-04182411453D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.7968   -2.1599    0.3565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.3982    0.3383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -3.9433   -0.2194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    1.1595    0.5963 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.6140    0.8295    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    2.4571   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.0276   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.3209    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    0.3678   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.6636   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.8824    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    1.3808   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.1194    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.1437   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -0.1065    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    2.9410   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.3286    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.2977   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.1380   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.5821   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    2.3614   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -2.0938    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    1.9425   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    3.8411   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    2.1865   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.1903    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.4938    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -2.1380   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  3  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54330946

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.42
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.28
17 -0.07
18 -0.01
2 -0.18
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.14
4 1.51
5 -0.55
6 -0.55
7 -0.35
8 -0.7
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
033D064200000001

> <PUBCHEM_MMFF94_ENERGY>
29.1205

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17974853074993308834
12107183 9 17910404892099924729
12403259 226 18263923250590579917
13533116 47 18272653450562142611
138480 1 18265897960795151670
13955234 65 18412547643231421800
14178342 30 17912062143558646418
14866123 147 17261314696168456811
15536298 74 18411697686446741803
17804303 29 18263930942892831199
18186145 218 18337384951041935533
20600515 1 17695353573307824076
20645477 70 18408321094474276967
20671657 53 18197221347626874910
20832881 197 18196936561056377435
23526113 38 18115317670017485210
23559900 14 18410289185986143564
314173 41 18265901254940304022
3323516 105 18336265635214755067
3421961 26 18340765936565562122
495365 180 17917421064300349474
5104073 3 18341897364385160507
633830 44 18334002875108293013
7364860 26 18410014360025177492
9709674 26 18335703870624854115

> <PUBCHEM_SHAPE_MULTIPOLES>
356.41
9.74
3.56
0.96
8.52
1.5
0.29
1.67
0.03
-6.45
-0.51
-0.59
-0.32
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.553

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$