54691658
  -OEChem-05231305373D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.2389    0.7929    1.7228 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    3.5177    0.5371 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -2.0916    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -0.6574    2.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -2.0272   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -3.4218   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    3.1491   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.2152   -1.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.5816    1.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.2267   -3.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.2363   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -0.5655    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    1.1313   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    1.8113    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.8765    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.6573    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -2.8289    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.5244   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    3.4569    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4438    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.7188    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.8561   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -1.3457    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.1465   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.0455   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    1.7363   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.4461    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.7636   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.9549   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -3.8522    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    4.4783    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    3.0056    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.3664    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    1.6797   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -2.2041    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.1675   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -3.0309    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2702    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -2.5066    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.1790    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -2.5627   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -0.8211   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -1.8043   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 26  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691658

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 0.12
17 -0.14
18 0.62
19 0.29
2 -0.29
20 0.08
21 0.57
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 0.54
27 0.28
28 0.28
29 0.37
3 -0.53
30 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.36
5 -0.36
6 -0.57
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
6 16 20 22 23 24 25 rings
6 8 11 12 15 17 18 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>
27

> <PUBCHEM_CONFORMER_ID>
0342874A00000003

> <PUBCHEM_MMFF94_ENERGY>
84.2136

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.894

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17830758459984952321
10928967 22 18342468062091279630
12553582 1 18408041788487673889
13947920 24 16228606496257373374
14114206 34 18113336396976284166
14251757 5 18196384619346793564
14279260 333 17825123515160968394
150020 26 14473916676799273557
15484559 13 13995323089981553892
15664445 248 17317871801018266677
17809404 112 18126534951878323282
17974551 9 14401299306625199038
19315092 285 14977943772028501716
20775530 9 18336830899944273110
21285901 2 17467313019229071293
21315764 21 15794510268642022067
22907989 373 17095238125154538039
238 59 17827626268905215808
2818148 4 18057340563207138788
58260988 647 18059277869305999599
70251023 43 18268145538460864483

> <PUBCHEM_SHAPE_MULTIPOLES>
539.64
8.72
4.36
2.75
11.05
1.24
-0.3
-7.33
-4.18
-3.66
-0.45
-0.38
-0.66
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.368

> <PUBCHEM_SHAPE_VOLUME>
303.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$