53950665
  -OEChem-04192412523D

 31 31  0     1  0  0  0  0  0999 V2000
    0.4550    0.3052   -2.6493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.6677    0.2152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    3.6099    0.1796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.5694    0.5932 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6111    0.7295   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.6897   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.0625    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.3409    2.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.0426   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    1.6184   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -2.8710    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.4315   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    1.1256    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.0968   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.5971    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.0141    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -3.7618   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.9136    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.2994   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.6059    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -3.3842    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.5914    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5745   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.6669    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -4.0156   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -3.2454   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -4.6859    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.6464    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -1.6199   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.0908   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -0.3840   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  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 11  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  2  3  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53950665

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.05
11 0.28
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
18 -0.01
19 0.28
2 -0.18
22 0.15
23 0.15
24 0.15
28 0.15
3 -0.14
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 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>
033738C900000001

> <PUBCHEM_MMFF94_ENERGY>
38.5705

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335419023934902747
11680986 33 17686357368889545561
12507560 14 18267306619805062323
12553582 1 18266759045544267340
12633257 1 17988657319258334058
12716301 132 18341043013411372608
13132413 78 15386403137785863448
14817 1 13322364270379911990
15207287 21 18131635620553045534
16752209 62 18334003982539909672
16945 1 18337123344673490084
20510252 161 18342174462178701608
20511035 2 17542536849966817653
20600515 1 18269848668844638633
20645476 183 16588297340969683187
20905425 154 18198346143627038935
21069387 34 17985541393352109487
23402539 116 18342730836499808117
23559900 14 18265610060853204312
23598291 2 17313968349913422348
3286 77 16916781946031510690
3797600 57 13038634031980314399
81228 2 18341910583894102969

> <PUBCHEM_SHAPE_MULTIPOLES>
376.99
5.73
3.69
1.64
4.12
0.97
0.74
0.3
-0.21
-3.12
-0.65
-0.01
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.859

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$