39340263
  -OEChem-06192423213D

 47 50  0     0  0  0  0  0  0999 V2000
    6.9629    2.9669    0.3532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.7322   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4446   -1.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -0.5591   -0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.6944    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.5403   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.7403    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.4375   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.6819    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.3420   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.4001   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.5490   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -0.6791    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.3934    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.1525   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.4004    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    1.4340    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.8883   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.8150    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330   -0.0468    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    1.6816    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -1.4464    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.7386    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    0.8854   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    2.6452   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    2.2274   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -1.8078    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -2.7224    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -1.2769   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.4000   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.9471    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.3140    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.6455   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.3198   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -3.4879   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6258    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.1653    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.2291    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.7658   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    2.0401    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    1.0680   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -2.7801    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -2.1133    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    2.0726    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420    0.5733   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.6924   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083    2.9509   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39340263

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.3
11 -0.14
12 0.57
13 0.32
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.3
2 -0.68
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
35 0.4
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.05
6 0.42
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 cation
5 5 16 19 20 22 rings
6 11 14 15 17 18 21 rings
6 16 20 23 24 25 26 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
025848E700000001

> <PUBCHEM_MMFF94_ENERGY>
64.6559

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16343715309082756560
10730089 47 10519988158056050380
10835480 77 18411416194316724017
10906281 52 16733564774582416286
11796584 16 8790891765399751516
11991303 11 16845002511392731029
12107183 9 17467626001927804635
12166972 35 10952043472668265723
12236239 1 17676771981496307899
12596602 18 18333448733700285771
12633257 1 15791741805774296499
12730499 353 18342747342724368906
13073987 5 18186523185699372459
13403585 85 18335422383348349201
13685833 64 9223234048636087356
13911987 19 17275103925470420413
14211702 104 10807633619897539117
14347332 77 12247688132000276203
14528608 73 17988923379322943086
14556957 393 16702035174585984681
14739800 52 18262225642980971272
14840074 17 16774079583332574149
14933364 13 18412267228831928105
15183329 4 15339123454944014284
15289351 153 18059856144056452736
15961568 22 18409167714286366676
17844677 252 18341338786181048491
18335252 114 17917991681625293500
19377110 9 16588021294831400365
1979834 28 14996282479381636834
20511986 3 17822000987662032579
21033648 29 18271516576528523376
21130935 74 17821444651367943619
21150785 3 17704067413326586485
21267235 1 12031782583542673983
21641784 216 16701750371077834096
23522609 53 12534518962973444714
23559900 14 18055073151451706647
23569914 2 17761442085674712940
23569943 247 12534812395085964020
24771293 8 18040999600374268868
2838139 119 18200023084202328168
2916195 48 18408323302039825491
300161 21 18040714745411029451
34797466 226 18059864956084151519
3680242 22 16008746901068037738
4073 2 18114187449062514523
44249763 50 17987501762269859696
465052 167 7853576816526054304
5104073 3 17894912893196513291
5283173 99 18338798901736976377
5718773 13 9366808268982262100
653340 110 17679296365230278301

> <PUBCHEM_SHAPE_MULTIPOLES>
515.24
19.09
2.67
1.2
1.85
1.09
0.09
12.8
-0.11
-0.76
-0.1
-0.94
-0.19
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.516

> <PUBCHEM_SHAPE_VOLUME>
282.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
