10168683
  -OEChem-05042411183D

 83 87  0     1  0  0  0  0  0999 V2000
   -2.1311    5.7150   -2.6336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    7.5405    0.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.2062   -0.6331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -6.2319    0.1449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    1.1514    1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    0.5983    2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.1533   -2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.7055   -0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.9161    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -1.6979    2.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.4748   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.2256    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.0690   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    1.2524   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.4816    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.7511    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    0.0813   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -0.6647   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -0.3964    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.4414    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -0.4395   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -1.2096   -2.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.9413   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -0.4615   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.4987    0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6202    0.9383   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    3.0320    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -0.2357    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.7599    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -2.7198    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -2.1325    3.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    3.6359   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    3.8189    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.4004   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    5.0266   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    5.2094    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -2.7988   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    5.8133    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -3.7200   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -3.1948   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -5.0374   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891   -4.5120   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -5.4334   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -2.1081    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.1022   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.9177    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.4554   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.5685    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.1081    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.7805    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    1.7996    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    1.1371   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.0441    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.3369   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.3171   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    2.5350    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.1911    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -1.4517   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    0.1911   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.2768   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -1.1292   -3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.1507   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.2116   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1733   -0.9338   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605    0.5668   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    1.0852   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    1.4584   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.8019    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.3380    3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -0.2381    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -1.8242    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318   -2.4890    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -2.8738    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -3.6860    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -2.9595    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -1.3121    3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -2.4592    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    3.0300   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    3.3906    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    5.8077    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -2.4869   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266   -4.8201   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -6.4556    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 41  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  2  0  0  0  0
  7 34  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 35  1  0  0  0  0
 32 78  1  0  0  0  0
 33 36  2  0  0  0  0
 33 79  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 36 80  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 81  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10168683

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.66
11 -0.66
12 0.33
15 0.27
16 0.27
17 0.27
18 0.27
19 0.57
2 -0.18
20 0.27
25 0.42
26 0.3
27 -0.14
28 0.28
29 0.3
3 -0.18
30 0.3
31 0.3
32 -0.15
33 -0.15
34 0.54
35 0.18
36 -0.15
37 0.09
38 0.18
39 0.18
4 -0.18
40 -0.15
41 0.18
42 -0.15
43 -0.15
5 -0.56
6 -0.57
7 -0.57
78 0.15
79 0.15
8 -0.81
80 0.15
81 0.15
82 0.15
83 0.15
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
6 27 32 33 35 36 38 rings
6 37 39 40 41 42 43 rings
6 5 11 25 26 28 29 rings
6 8 17 18 21 22 24 rings
6 9 12 13 14 15 16 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>
009B296B00000001

> <PUBCHEM_MMFF94_ENERGY>
134.6441

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17908432346643765881
10319688 45 18411419540090680665
10622 236 18041823044178410306
10974685 15 18269570363701804478
11059845 2 17977079290320283106
11136131 41 16678918243443898499
11227688 84 17829071022857549584
11315621 246 18340778099754617814
11607047 191 16340083528035137779
11763715 3 18263938785387524029
12106331 60 18342449370445841886
12342043 65 17775294889012831550
131258 43 18125172773168391164
13690498 29 18338249184324638316
13782708 43 17775291547876883414
14068700 675 18260824951092722317
14394314 77 18338791338499651787
15001296 14 18412542141531393890
15064981 113 18049708629729109604
15400415 2 17835240047921456424
15419008 47 17917438682578542170
15439362 3 16898199843373048953
15484559 13 14066526401876090404
15684973 49 18263933150305522048
15968369 26 17769649803264504198
21716022 299 17975710698669782861
21796203 349 17757874299928870267
32027 91 17977931717075342631
4435113 14 17631196124892611774
508706 21 18273216361386182814
6058803 2 17896873266990070810
613672 6 18127390449382077839
6697151 62 17981299473872376879
6700243 42 17912963592970470372
9961470 85 17693636140129638130

> <PUBCHEM_SHAPE_MULTIPOLES>
854.87
16.3
10.63
2.38
29.66
10.59
0.12
-15.79
-5.19
-24.17
-1.6
3.73
0.21
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1786.66

> <PUBCHEM_SHAPE_VOLUME>
486

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$