57390390
  -OEChem-04192421193D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.8197   -2.8055    1.1033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -2.4752   -1.6639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.9563   -1.7789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.6695   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.5677    1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    3.0658   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    1.7229   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    1.4695    0.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5259    0.5614   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.4330   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4688    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    2.7653    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.1393   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -1.5199   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.6182    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.6125    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.0163   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -1.1195    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.8082   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.9438    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -1.7882    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.9620   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.6072    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.9972    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -0.3742   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    1.2355    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -0.6909    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -1.2676    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -2.4590    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.6753   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.7061    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.4014    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57390390

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.66
13 0.08
14 0.19
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.18
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.5
4 -0.36
5 -0.65
6 -0.57
7 0.14
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion
6 13 17 18 19 20 21 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
036BB53600000001

> <PUBCHEM_MMFF94_ENERGY>
51.8307

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201990011508733466
1100329 8 16969980364490134827
116883 192 18411703153744872244
12363563 72 18411421721659870790
12422481 6 17915206562731580683
12506688 2 18263365956876816280
12553582 1 18271526515214643590
12623949 98 17831036976104450475
12714826 92 17967536787441544787
12788726 201 18409454661119458176
12824470 246 17895181187013355744
12892183 10 17632303405635502171
13052359 8 18191302672382345489
13140716 1 18411983546295132441
13533116 47 18050299360359585419
14178342 30 18120365468060972618
14252887 29 18342459300262218666
14866123 147 17979361863141789259
15422964 175 18341334469665037014
15885798 251 18409173233455615217
16752209 62 18116140082897223081
17804303 29 18114460171401939747
20403669 9 18261392295040825859
20600515 1 18189037751290603460
20645477 70 18191307280423038879
21279426 13 18260821614847339735
23184049 29 18410009914654930648
23526113 38 18265871696827433053
23557571 272 18341040814472155576
23558518 356 18054787278338528268
23559900 14 18337100195032113612
31174 14 18050572034462307685
314173 41 18189905398786878586
3421961 26 18194403522647133161
474 4 9870934341099408323
5309563 4 18341620321129786407
81228 2 18340769217636045120
9709674 26 18199178504299536620

> <PUBCHEM_SHAPE_MULTIPOLES>
401.88
8.75
3.48
1.36
1.23
2.27
0.1
-8.41
-0.89
0.89
-0.66
-0.41
-0.22
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.668

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$