7772304
  -OEChem-04242400523D

 50 52  0     0  0  0  0  0  0999 V2000
    1.1263   -3.8160   -0.3795 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -0.7429    0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.8970   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -1.8586   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    4.2229   -0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.1575    0.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -2.0439    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -3.3263    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.1205    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -3.2712    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    1.2101    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.1538   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -2.2103   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -2.0482   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.4566    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -4.3490   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.1711   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.9471    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    1.4855   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -0.4347    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.8901   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    1.1929   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    2.9595    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.4982   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    3.2351   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -2.1210    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    3.2229   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    4.9371    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -3.5333    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -4.1500   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    0.0396    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    0.3485    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.3906    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -2.4812    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -5.3909   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.4282   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.7396    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    0.9217   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    2.1972   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    3.4919    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    2.7083   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.5291    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -2.7117   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -2.1807    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    3.8946   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    3.5241    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    3.3476   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    5.4854    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.2805    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    5.6812   -0.0446 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 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7772304

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.05
11 -0.14
12 0.05
13 0.33
14 0.57
15 -0.15
16 -0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
27 0.28
28 0.28
3 -0.36
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.36
6 -0.73
7 -0.57
8 0.24
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 7 10 13 16 rings
6 11 18 19 23 24 25 rings
6 12 15 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0076989000000001

> <PUBCHEM_MMFF94_ENERGY>
90.2998

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18264785414057216198
11513181 2 16977039783286515668
12978246 48 18265052440194295498
13122387 1 17833834863491413635
13140716 1 18409454673729734859
13773456 30 17614268979789003285
14117953 113 18338238142211627469
14251751 93 18336544893877350418
15021287 119 17241337863584518294
15256400 18 18411419480040682002
15320467 1 18410857689221495681
17818456 19 18408885157346850566
19591789 44 18410575085058685350
19930381 70 17400361144816353241
20764821 26 18410579482773205392
20775438 99 16616125078816880815
21796203 349 17830218805844747217
22113638 7 18338801246746571055
350125 39 18410296908748811266
469060 322 18339378413237305011

> <PUBCHEM_SHAPE_MULTIPOLES>
546.64
9.11
6.89
0.96
7.89
1.56
-0.03
0.07
1
-1.9
-0.41
-0.84
0.34
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.248

> <PUBCHEM_SHAPE_VOLUME>
309.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$