73665
  -OEChem-10191916313D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.6479    2.0561   -1.4086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -2.3071    1.7695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.0010   -0.5907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.1562    0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.4082   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.8905    0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.1488   -0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -3.2784   -0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.3354    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.4295    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    2.8491    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    0.5827    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.1019   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    4.3620    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -0.1184    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.5462    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -2.2349   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.8700   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -1.0702    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -2.8555    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.9070   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -1.0333    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -0.0448   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.6115   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.8294    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.9781    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.6328    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    2.3791   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    2.5515    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.2050    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    1.6365    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    4.8623    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    4.6868    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    4.6899   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.8802    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -2.2035   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -3.5063    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.6769   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.7750    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73665

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.3
12 0.28
13 0.64
15 0.08
16 -0.3
17 0.04
18 0.18
19 0.18
2 -0.18
20 0.08
21 -0.15
22 -0.15
23 0.18
3 -0.18
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.66
7 0.29
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 4 acceptor
1 5 acceptor
5 7 8 16 17 20 rings
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00011FC100000001

> <PUBCHEM_MMFF94_ENERGY>
61.1377

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18128827339138678750
12553582 1 18053407430206219834
12730499 353 18268435805082422089
12788726 201 17472422054547330706
13533116 47 18411421709302301309
13544592 145 18333450924455476731
13955234 65 18341611555174732448
14341114 328 13038599844067524958
16752209 62 17095517341199653253
1813 80 17631181788222406294
18915476 22 18340496680433010512
20369508 70 18336261250016138138
20645477 70 18272654562362618703
23114952 82 18410011052531334720
23557571 272 17750521852277144849
23559900 14 18113344123743788735
3286 77 18338797814714345525
46194498 28 18410005533418932925
5161694 15 18187649059461734655
59755656 215 18333730251922444856
6025842 7 18342736364117625076
621550 34 18265613367281962749
633830 44 18336530652535774213
7399639 24 18048603912606056649
77188 2 18268710498980881912
9709674 26 18335138730438429139
9925002 15 16247444639155455756

> <PUBCHEM_SHAPE_MULTIPOLES>
452.26
10.77
3.91
1.5
12.1
1.45
-0.02
-1.04
1.49
-7.5
-0.2
-0.13
-0.26
2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.321

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$