24841683
  -OEChem-04262418533D

 34 34  0     0  0  0  0  0  0999 V2000
    1.3964    0.1471    2.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    3.0947   -0.3981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.0615   -0.8957 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -0.3966   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    0.7088    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.5069   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    0.6711   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.0381   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.5559   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.4069    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -2.2589    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1774    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.2376   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    2.0372    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -3.5444    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.6687    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.7287   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.9443    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.8652   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    2.1734   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.7029    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -2.4574    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.6846    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -0.0768   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2808    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    2.7309    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.5854    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -3.3636    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -4.1286   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.1484    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.8424    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -0.9435   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.3267    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    2.3003   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24841683

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.28
11 0.28
12 0.18
13 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.01
2 -0.14
24 0.15
3 1.51
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.35
5 -0.55
6 -0.55
7 -0.7
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
017B0DD300000001

> <PUBCHEM_MMFF94_ENERGY>
35.1288

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 16845289397848904752
12553582 1 18262232223150111716
12596599 1 18335129925375352625
12633257 1 18338249201820700249
12932764 1 17748819722135388964
13140716 1 18412263964588529705
14178342 30 18413102857648335299
15295992 7 17346884451073131811
15375462 189 17749108859565818760
16752209 62 17899111854946334933
16945 1 18263352621072187444
18522851 12 17967813825437678314
20600515 1 18341328912336428784
20645477 70 17901654192445071887
23503958 8 18411979182534675626
23558518 356 18191035697161848625
23559900 14 18267013037241606815
312423 11 18263654029044658423
5104073 3 18341324553229090450
5486654 36 18261122901669631171
5902787 121 18335133224300547884
74978 22 18335696169790424237
81228 2 18127118676731564828

> <PUBCHEM_SHAPE_MULTIPOLES>
375.12
7.96
2.93
1.81
0.51
0.64
-0.62
2.24
-1.23
-3.4
-0.19
0.15
-0.34
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.729

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$