146152986
  -OEChem-06142410173D

 40 42  0     0  0  0  0  0  0999 V2000
    2.5306   -2.1743   -1.8224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -3.0530   -0.7721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.8261    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    1.5600    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    0.8308   -1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.2449   -2.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.2771   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.2254   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.8012   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -0.9726   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    2.5815    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.3675   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.9973    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.8266    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.0362   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.7419    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.7268    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -1.2102   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.3190    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -1.6151   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -0.8526    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511   -1.9716    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309   -2.9868    2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.3267    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    2.2270   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.1602    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.6869   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -1.4070    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -1.7316   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    3.4275    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    2.9606   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.6053   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.4675   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.7495    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    2.7510    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.0011    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -0.2886    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    0.9035    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.1545    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789   -3.8874    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  3  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152986

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.09
11 0.3
12 0.44
13 0.14
14 0.57
15 -0.14
16 -0.14
17 0.2
18 0.18
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 -0.2
23 -0.18
3 -0.57
38 0.15
39 0.15
4 -0.66
40 0.18
5 -0.21
6 -0.21
7 0.23
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 23 hydrophobe
1 3 acceptor
6 15 16 18 19 20 21 rings
6 4 11 12 13 15 16 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>
08B61E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
45.0025

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16486684883183328749
10981352 41 18119819251501324387
11135609 12 18335707169412698457
11545043 162 18040992951722143765
11796584 16 17967802817415250273
12342043 65 18187931754720568481
12403259 118 12967120636258198859
12422481 6 17345771693813628637
12553582 1 18131077042807727461
12616971 3 17346601889258717699
12623949 98 17755316887490776883
12633257 1 15841554089444134649
12778500 126 13613978664528994942
13075007 39 18338242655768490047
13103583 49 16128653059234851321
13544653 18 18201712938251606725
13782708 43 18114744949488303459
14216079 64 17969507190427344515
14251751 18 17894914057354202275
14341114 328 15697998548016991507
14790565 3 17622144086269178280
14950920 106 17774731964966605083
15475509 84 17417822711735174297
15510800 12 18334574668341951847
15537594 2 18059858410469739581
193927 3 18409729556016347465
20028762 73 17417511546161086886
20645477 70 18270380776854159661
21033650 10 16951970531600000036
21065201 7 17749936835103841005
21315759 227 18333452023751060599
21315764 119 16951956259407311703
21623969 137 18341613754219060675
21796203 349 17988379138426625778
23424784 1240 18409453608610007546
23559900 14 18200294538303347816
25122255 55 18260268551323129859
25222932 49 17823401868317664842
3089732 80 18261116309185203115
314194 84 18202555181559495692
392239 28 16630514125279398762
4073 2 18336260167552465376
44062 13 17749101193602894839
5104073 3 17844801491641431728
5486654 36 18199475367796364129
613672 6 18339063926508635432
7064713 232 15841546388219587557
7918774 8 18335431170403128651
8863177 126 18262524805039227387
9709674 26 18271238339957315996

> <PUBCHEM_SHAPE_MULTIPOLES>
456.26
15.12
3.28
1.8
11.27
0.75
-0.18
12.63
3.99
-0.77
0.83
2.31
0.79
4.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.815

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
