3690
  -OEChem-09042101253D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.2988    3.7376    0.2524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    0.8072    0.2413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -0.3019   -0.6917 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.0199   -1.8851   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.5011   -1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.2295    0.1493 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0488    0.0763    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.2792    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -2.6678    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -2.8385   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.0693    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.0806   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.1496   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.7805    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.2280    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.1470    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -3.4327    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.8213   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -2.7267    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -3.8361   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.3117    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.0401    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -0.3793    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.6055   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.9500   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.2903   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.9661   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.8182    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.2647    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  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
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
210
165
117
345
271
61
291
329
220
97
72
348
309
135
76
331
239
58
84
285
69
104
346
24
293
328
171
339
70
18
139
63
25
111
56
349
355
107
272
109
129
34
353
238
330
52
277
103
318
278
78
35
323
125
221
214
71
194
262
163
174
98
19
100
316
359
73
186
38
211
247
141
14
338
286
22
108
218
265
157
325
268
320
47
347
181
59
263
142
164
99
350
112
358
113
65
297
87
223
228
10
248
184
336
122
310
68
282
298
27
341
307
137
227
279
289
118
54
175
77
233
136
270
66
276
255
81
236
167
193
92
205
2
200
127
21
313
128
311
39
161
37
303
259
225
244
110
234
91
237
95
287
51
292
121
327
252
153
124
258
147
31
274
102
7
357
342
46
251
314
242
50
304
101
126
281
216
105
340
106
356
196
235
302
333
11
354
176
177
131
199
241
42
224
120
134
12
215
232
317
197
90
133
151
119
13
192
319
240
82
172
85
269
178
295
249
324
168
116
146
229
183
261
195
267
306
351
179
166
326
115
213
132
17
94
308
188
152
305
156
114
149
280
123
36
343
344
60
204
62
55
158
45
352
6
20
335
315
33
360
288
334
275
67
140
145
201
160
159
5
40
312
4
332
191
189
185
3
254
266
79
273
93
182
169
74
246
41
130
89
198
250
337
150
64
212
243
8
144
203
296
299
284
162
260
88
206
300
283
245
9
96
290
231
44
253
155
257
43
49
322
15
154
170
143
53
138
16
180
83
173
187
30
256
222
75
202
26
86
190
301
32
208
209
294
48
57
207
23
29
28
264
226
321
148
80
219
217
230

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.28
11 0.27
12 0.27
13 0.29
14 0.29
2 -0.29
23 0.36
3 1.51
4 -0.55
5 -0.7
6 -0.81
7 -0.9
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000E6A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.7428

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18336263556423801010
12173636 292 18411131442327218604
13024252 1 13768468873782855847
14817 1 13466205671201511215
16945 1 18335712675175708171
20600515 1 17983318185293728819
20605781 55 18267022743519880441
20671657 1 17547856257009975533
21296965 12 18131631157997440285
21524375 3 18126550233150825476
21650355 55 18121499317377448978
220403 375 18267302032505547211
23402539 116 18271239542954418663
2748010 2 17901690184423200229
305870 269 18194117404657943792
3250762 1 18195821660756172787
7364860 26 17474106493233685825
81228 2 18268155425332752507
84936 182 17766273172210019905
90316 7 18194410110905386659

> <PUBCHEM_SHAPE_MULTIPOLES>
274
5.59
3.76
1.15
10.36
0.78
-0.34
4.01
1.61
-4.2
0.34
-0.13
-0.08
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.329

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$