59070278
  -OEChem-04192406403D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.3045    2.5646    0.6582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.3590   -1.8202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7134    3.7343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.0243   -0.4506 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.4493    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.4835   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    0.9116   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.0103   -1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.1705    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.1665    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.0074    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.4063    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.9493   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -1.4644   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.2865   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.7118    2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.0881   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    2.2176   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.6329   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    3.3970   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -2.3377    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.8665   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -2.4343   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.1993    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.1159   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    4.4433   -1.0115 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 16  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 17  1  0  0  0  0
  7 18  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 16  2  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
 17 19  3  0  0  0  0
 18 20  3  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59070278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.05
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.01
17 0.04
18 0.04
19 -0.18
2 -0.18
20 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.18
26 0.18
3 -0.14
4 1.51
5 -0.35
6 -0.31
7 -0.31
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385574600000001

> <PUBCHEM_MMFF94_ENERGY>
38.2762

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17418084378311990640
11582403 64 17684345623419954504
12363563 72 15697997379738596095
12553582 1 15554180228450056335
13294875 104 17168134638016300632
13544592 271 17900835047317689544
14115302 16 17344639131995876313
15852999 172 17532660241862413752
16945 1 18116441349014519242
1813 80 16448382055568645811
18186145 218 17603875498355736701
18981168 100 16590027972403443748
19765921 60 17678166299294179193
20600515 1 17693901173929211969
20626108 58 18126836106427560278
20671657 53 18198071287305740358
22112679 90 17610047971681582592
23419403 2 13022617772669016609
23557571 272 18057017186935631569
23559900 14 18413100671557025742
238 59 18194421076468492388
3286 77 16844996949615900703
4340502 62 14761782114423410575
5262128 65 18410300172517852444
81228 2 17323268938858614284
84936 182 17531789334069313881
9981440 41 18048607203021094856

> <PUBCHEM_SHAPE_MULTIPOLES>
397.57
6.93
2.92
2.68
4.89
1.79
-2.99
-1.53
5.66
-3.35
1.35
-1.42
-1.32
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.65

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$