57397527
  -OEChem-04192406043D

 32 33  0     1  0  0  0  0  0999 V2000
    2.8230    2.9919   -0.6171 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.1740   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -3.7492    0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.8319   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.1974   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -1.6682   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1484    0.2195   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.5133    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    1.2508   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -3.1805   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.3822   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.8386    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    2.5759   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    2.8700    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.9278   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.8866    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    1.7336   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.0808    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.2294    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -1.3131   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.8333   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.3330    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.2810    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.0345   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    2.0676    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    3.3786   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    3.9018    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    1.3253   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -1.9079    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.4738    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.8569    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -4.7274    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397527

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.66
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 0.14
6 0.34
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion
6 11 15 16 17 18 19 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
036BD11700000001

> <PUBCHEM_MMFF94_ENERGY>
50.9542

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17401217058593695251
11640471 11 17487036878720017809
128993 33 18342470204920828641
13134695 92 17113530416595671727
13140716 1 18267017263194156920
14081887 123 17837194240860728472
14178342 30 18196925587467410785
15420108 30 17623821566685858007
15490181 8 18411697681772323814
18219364 16 18191578649489642125
19049666 15 17252026035070203573
192875 21 18195496320988103725
20510252 161 18270394013848114603
20671657 1 17982173310068144701
20681677 76 17831303792483905933
20905425 154 16466719126375223269
21524375 3 18201433658134689295
21731228 192 18410571751768463945
23419403 2 15679365910387320416
23557571 272 17764319731310822964
23558518 356 18413102857801517639
23559900 14 17537465941400636141
2748010 2 17255390523191507476
305870 269 18196084452297676043
31174 14 17833288423745920537
350125 39 18340214007155499799
352729 6 18338226184495206519
474 4 18268423530213712889
49207404 50 18192735379130398953
539174 4 17626393316051670497
6992083 37 18187348953085406764
7097593 13 18187911890333274658
7364860 26 17837207078454529359
81228 2 18123754411410126407

> <PUBCHEM_SHAPE_MULTIPOLES>
366.13
5.52
4.38
1.17
0.44
3.58
0.15
-4.83
1.82
-0.76
-0.31
0.16
-0.21
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.799

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$