18752925
  -OEChem-04252410083D

 76 80  0     1  0  0  0  0  0999 V2000
    0.1200   -1.9713   -2.6184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -6.2447    1.3015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.9528   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    2.5400   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.5384    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    2.1814    1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.8070   -0.8614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -0.2632    0.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    5.2810   -0.9594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -1.2418    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0379   -2.4492    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -0.1917   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.1360   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -1.4956   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.7452    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.1523   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.7131    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -3.0648   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.3895    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.8308   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -4.6623    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.4798   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -4.3407   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.6187   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -2.0599   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -1.9538   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -1.5083    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.7975   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -0.2662   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.9273    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    2.3690    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -0.0771    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893    0.3054    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534    1.6230    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.7265    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120   -0.3281    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    2.9727    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    3.8775   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    2.9240   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    4.1742    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    3.5326    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    4.0953   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    5.2896   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.4902    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.1802    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -1.5011    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.8628   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.6120   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -3.9527    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -2.8550   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -1.1557    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -5.0872   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -2.3216   -3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620   -2.1339   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -1.2815   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.6482   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    1.5517   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.3881    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -0.7867    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6939    0.9311    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.2782    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.1157    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.0110    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9108   -1.3442    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169   -0.2040    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    0.3682   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    3.9061    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    4.4909   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    4.3157   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.9996   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    4.2470    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.2185    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6347    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    3.8115    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    4.1093   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    6.2506   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 28  1  0  0  0  0
  4 38  1  0  0  0  0
  5 27  2  0  0  0  0
  6 34  1  0  0  0  0
  6 41  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  8 32  1  0  0  0  0
  9 42  2  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 17 49  1  0  0  0  0
 18 23  2  0  0  0  0
 18 50  1  0  0  0  0
 19 24  2  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  2  0  0  0  0
 29 55  1  0  0  0  0
 30 35  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 36  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 42  1  0  0  0  0
 39 70  1  0  0  0  0
 40 43  2  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18752925

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.18
10 0.35
11 -0.14
12 0.57
13 0.12
14 -0.14
16 0.44
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 -0.14
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 0.54
28 0.08
29 -0.15
3 -0.57
30 0.3
31 -0.15
32 0.3
33 -0.15
34 0.08
35 0.14
37 -0.14
38 0.28
39 -0.15
4 -0.36
40 -0.15
41 0.28
42 0.16
43 0.16
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
58 0.15
6 -0.36
61 0.15
7 -0.48
70 0.15
71 0.15
75 0.15
76 0.15
8 -0.66
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 7 10 11 12 13 rings
6 11 13 17 18 21 23 rings
6 14 19 20 24 25 26 rings
6 22 28 29 31 33 34 rings
6 9 37 39 40 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
1

> <PUBCHEM_CONFORMER_ID>
011E259D00000001

> <PUBCHEM_MMFF94_ENERGY>
160.0455

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18263099785011161875
10439779 11 17329430541316427585
11578080 2 17913744164521455354
12058002 1 17169578305067906979
12925494 130 18193274096525349533
13726171 33 17489319628295229635
14028597 1 17603857923096698945
14725015 67 18339918337449149672
15219462 58 18116738247752319139
15276724 80 18341334392930469781
15320467 1 18409174315803814949
15419008 145 18335413548548231656
15815584 197 18194149466900499459
15968369 153 18343025535660425885
18393751 57 18263361550493623706
19319366 153 18413109463540476419
20511986 3 17846778546096481902
25019877 29 17059228093338061623
4144715 1 18190756244867561707
469060 322 18264226844891588337
508180 173 17906195974684988446
6371009 1 18337381764255654708

> <PUBCHEM_SHAPE_MULTIPOLES>
850.24
15.65
7.89
1.7
0.52
1.27
0.38
11.34
-7.59
-1.72
-1.2
-0.1
-0.59
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1840.59

> <PUBCHEM_SHAPE_VOLUME>
470.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$