46902968
  -OEChem-04192420003D

 63 67  0     1  0  0  0  0  0999 V2000
    0.7925   -2.8668   -1.2125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -2.2354   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -4.2908   -1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -1.4820    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    5.0010   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -2.4790    0.4515 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8614   -1.7404   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.6572   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    1.0066   -1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    2.2406   -1.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -3.0425    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5539   -1.1141    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2370    0.6632   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.1765   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.6935    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.7041    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.4016   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -1.4684    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0187    3.9689    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -0.1870   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    4.0631    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    0.6652    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -0.8132   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.3800    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    0.8911    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0479   -0.5875   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6145    3.9334    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1650   -2.2688   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -0.9410   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -3.5236   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -2.2442   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -0.3686    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.9588    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -2.6297    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -3.9602    3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -4.1824    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -0.9192   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -0.6398    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9821    1.2226   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -2.1186    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    4.6777   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    4.2279    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 28  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
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 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  2  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 34  1  0  0  0  0
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 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46902968

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.33
10 -0.42
11 0.42
12 0.11
13 0.3
14 0.57
15 0.5
17 0.48
18 -0.14
19 0.05
2 -0.65
20 -0.15
21 -0.15
22 -0.3
23 -0.15
24 -0.15
26 0.44
28 -0.04
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.01
4 -0.57
49 0.15
5 -0.28
50 0.15
51 0.15
52 0.15
53 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.85
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 5 28 31 35 36 rings
5 8 9 10 19 22 rings
6 18 20 21 23 24 25 rings
6 27 29 30 32 33 34 rings
7 1 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CBAEB800000001

> <PUBCHEM_MMFF94_ENERGY>
78.4188

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17910097351104058848
10675989 125 18338801241993687968
11170278 141 17401203370185465562
12107698 1 18266743489532021558
12788726 201 18047481023867122195
1361 2 18271525385553815965
14117953 113 18343306994079473836
14681490 219 18411420588047376781
14725015 67 18409161083362744360
15082195 135 18198893889908000215
15328829 1 17559979696326001137
15351339 4 18335700516313717560
15484559 13 18341899635900743862
19315092 285 17024857174341982362
21344244 78 17899109669372659794
24771293 8 18201423801005410529
24771750 20 18119259591270792461
3298306 158 18192998337922749745
394071 54 18341625797723921515
5109719 28 18264498454544392689
513532 50 17917437540369890780
5265222 85 17469617659346066708
57527306 92 18407757028736882374
57527573 199 18194677306060772256

> <PUBCHEM_SHAPE_MULTIPOLES>
696.33
13.76
6.36
1.74
30.22
7.43
-0.17
-0.37
2.44
-7.24
-0.46
-1.09
-1.58
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1495.604

> <PUBCHEM_SHAPE_VOLUME>
385.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$