653094
  -OEChem-04262409493D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.1948   -2.3758   -1.3240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    3.2819   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    0.1486   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.8839    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.3663   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -3.0172    2.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.0760    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.9681   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.6505    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.1178    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6158    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.4318   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8819   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.0270    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.0086   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.7833   -2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    0.3329    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    1.4916   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.2670   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.2087    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -2.5738    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    4.0699    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    5.2095    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -0.7347    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.7114    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.3348   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.4061   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.4484   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -0.9012   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.2955    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.2697   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.3697    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    1.1879   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    2.1944   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    4.4697    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    3.4437    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    5.8337    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.8249   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    5.8341   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653094

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 -0.14
11 -0.15
12 -0.15
13 0.41
14 0.07
15 -0.15
16 0.29
17 0.14
18 0.12
19 0.45
2 -0.43
20 0.66
21 0.48
22 0.28
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.62
6 -0.56
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 5 7 8 11 13 14 rings
6 7 8 9 10 12 15 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>
5

> <PUBCHEM_CONFORMER_ID>
0009F72600000004

> <PUBCHEM_MMFF94_ENERGY>
45.6778

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18411697708206194274
10498660 4 18127403458769640733
11578080 2 17247237017950038207
11640471 11 18042960969755602750
12156800 1 12404754836960024128
12788726 201 18410286974347368712
128993 33 17548713884416335373
13009979 54 17901631952840760131
133893 2 17550387779374366059
13965767 371 15817877927257894019
14251751 93 17908708328261833206
14713325 29 17688925974134173094
14787075 74 18259981600579874575
151778 21 16689371811432634560
15420108 30 16683132070138562298
20510252 161 17678751252391814610
23114952 82 17059781009778497494
23419403 2 17829333836781912831
23557571 272 18130500950386463382
5283178 26 15959220877237698317

> <PUBCHEM_SHAPE_MULTIPOLES>
449.61
6.31
5.01
1.93
6.78
9.04
0.22
-1.37
-0.82
-2.16
2.29
-0.86
-1.34
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.609

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$