21667440
  -OEChem-04182415153D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.8851   -2.0626   -1.0370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    0.3125   -1.0794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.3929    0.8994 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.6508    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.0048    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.5088   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    0.3969    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -0.2569    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.1377    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.9169   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.7801    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.4872   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.6125   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.7785   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    0.9187    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.1395   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.7954   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.7273   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.2801    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.0035    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    1.3961    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -1.6391    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.7512   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.8298   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6663   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -1.3852   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    1.6386    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -3.1989   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -2.6549   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -3.5335   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    2.8371   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    2.5274   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    3.6779   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21667440

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 0.28
13 0.28
14 -0.15
15 -0.15
16 0.18
2 -0.18
21 0.15
26 0.15
27 0.15
3 1.51
4 -0.55
5 -0.55
6 -0.55
7 -0.7
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
014A9E7000000001

> <PUBCHEM_MMFF94_ENERGY>
24.9509

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17417522511186049791
12616999 72 18338518667630897382
12617007 42 18261112924861282350
12670545 2 17060334128224548351
13533116 47 17703498931096994235
14115302 16 18202002127158171466
15342168 16 16951128516119763893
15342816 4 17131826603535283905
17980427 23 17901918032565367272
1813 80 18189896418769833386
18186145 218 17676207970110789369
20369508 70 17275094029412180970
20645476 183 18270124654900449255
21486144 27 17095806615219755705
21503847 285 17894349955985607477
2255824 54 18334297552661945482
23503958 25 16081093675233153229
23559900 14 17488726982610200786
23598291 2 18340781333696153736
3060560 45 17967811622441416986
3286 77 17703782579231912441
474 4 17967812798850791224
633830 44 18040432183744010187
9971528 1 18410570644310414834

> <PUBCHEM_SHAPE_MULTIPOLES>
354.54
9.76
2.39
1.79
6.4
0.19
0.18
-0.65
-3.2
-3.9
-1.64
-0.92
-0.76
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.996

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$