70189566
  -OEChem-04232416563D

 76 79  0     1  0  0  0  0  0999 V2000
   -5.1790   -0.6366   -1.4366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.3786   -1.4038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    1.3810    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.4894    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.3186   -0.7836 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4164   -1.3176   -1.3576 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6728    0.5034   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.3838   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -0.4155    3.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -1.1587    3.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    1.1248   -1.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3950   -0.1152   -1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3990    2.4639   -1.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4417   -2.5087   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -3.7897   -1.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5339    3.5147   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -1.1828   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.6792   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.6916   -2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -2.4094   -2.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.7424   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    4.9603   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.0155    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.5345   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.3453    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -5.0183   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    0.2621    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.5766    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -0.2573    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    0.5563    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.5938    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -0.7527    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.4824    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.3315    2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306   -0.7870    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.9462    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112   -0.1879    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -0.9632    2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    1.3110   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.0282   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.6383   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -2.6443   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.4244   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -3.9045   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    3.7126   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.4293    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -1.0780   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.3246   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    3.8292   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    3.4759   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -4.5588   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -3.7009   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -2.3072   -3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -2.4793   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    5.6322   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    4.6174    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    5.2767   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    5.7700   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    2.6644   -3.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.6197   -3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    3.3733   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -4.9605   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -5.9322   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -5.1113   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.3108   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.2849   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.9565    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.7522    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -0.8876    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5639    4.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.8007    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -1.0822    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -0.2019    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8605   -0.7919    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -1.2866    4.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459   -1.1712    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 65  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  8 66  1  0  0  0  0
  9 37  1  0  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 38  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 39  1  0  0  0  0
 12 25  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 30 67  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 68  1  0  0  0  0
 33 37  2  0  0  0  0
 33 69  1  0  0  0  0
 34 37  1  0  0  0  0
 34 70  1  0  0  0  0
 35 38  2  0  0  0  0
 35 71  1  0  0  0  0
 36 38  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70189566

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.9
11 0.33
12 0.33
13 0.27
14 0.27
16 0.27
17 0.27
2 -0.18
23 0.57
25 0.57
27 0.12
28 0.12
29 0.18
3 -0.57
30 -0.15
31 0.18
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.1
38 0.1
4 -0.57
5 -0.81
6 -0.81
65 0.37
66 0.37
67 0.15
68 0.15
69 0.15
7 -0.55
70 0.15
71 0.15
72 0.15
73 0.4
74 0.4
75 0.4
76 0.4
8 -0.55
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 donor
1 9 cation
1 9 donor
6 27 29 30 33 34 37 rings
6 28 31 32 35 36 38 rings
6 5 13 16 18 21 22 rings
6 6 14 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042F01FE00000001

> <PUBCHEM_MMFF94_ENERGY>
124.8209

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.061

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17340392028122515688
10369192 42 13398339218258098545
10675989 125 16682592824051619197
11297750 10 17331974819886843599
11445158 3 18187645855347236319
12058002 1 17980238281024652091
12422481 6 18270401568511024095
12608794 3 18340194289260993567
133893 2 17754998020127925756
14400156 350 18339379487085039397
14840074 17 18411982459620628334
14955137 171 18337687368131359036
15324884 4 17981609260271007725
15448158 6 16588020212494751618
15775530 1 17549262532170423903
18681886 176 17984173510397554301
20505436 4 17904791090175696084
21033648 29 17845648149232312520
21796203 349 18334021609249469848
21987440 362 16557084250693928849
23559900 14 16732987574338989417
25019877 29 17632285788012249630
255183 313 18201705233338688490
3380486 145 18194658437398327716
42626532 9 16515682235061363821
469060 322 18267563793450728022
484985 159 15723026542764782562
513202 73 18121214282179168614
9981440 41 17332764333818507488

> <PUBCHEM_SHAPE_MULTIPOLES>
744.14
13.12
5.25
3.85
1.7
2.38
-1.72
-4.76
-16.71
-1.97
5.92
0.25
-1.43
-3.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1557.355

> <PUBCHEM_SHAPE_VOLUME>
419.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$