76960956
  -OEChem-12282200583D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.9691    0.8092   -0.6882 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.0252    1.0721    1.0835 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.4383    0.2081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.3606   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.7722    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.2175    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.4365   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.6535    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.1920   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -1.9290    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.9762   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -2.1779    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -2.8408    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.1122    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.5517    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.0854    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.3154    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    3.1612   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -0.2137   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    2.7192   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.7264   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -1.1920   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -2.5080   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.4159    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -2.5483    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -3.7151    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -2.5251   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76960956

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.11
10 -0.3
11 0.37
12 -0.29
13 -0.3
18 0.15
19 0.15
2 -0.1
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.23
4 -0.5
5 0.33
6 0.33
7 -0.29
8 -0.29
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 4 acceptor
5 2 3 9 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
049654BC00000003

> <PUBCHEM_MMFF94_ENERGY>
0.3099

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
12596599 1 17915477003120175514
12596602 18 16916230017043500355
12616999 72 18187370982025688500
13464513 79 18341896337618970038
13533116 47 18200031876021183555
14251705 54 18409729530251766482
14251717 144 18337673121703933595
14251731 5 18339646620606304798
14252887 29 18338232768759147256
14916288 52 17763183536114761470
15375462 189 17988918981461314744
15422964 175 18409160008951000525
17834074 16 18337673117614727107
19766037 51 18260558796279991921
20291156 8 18341050718308082702
20621476 78 17914313913977799135
20645477 70 18116426141052366433
20871998 22 18409727361198609329
23500284 5 18270964518559715808
23596394 208 18114726188675385895
4283 87 18269547402917383407
59345606 37 18410292531654858226
94968 8 18411704283547890574
9795274 37 18044089055906937418

> <PUBCHEM_SHAPE_MULTIPOLES>
273.21
8.11
3.21
0.96
5.42
0.95
-0.01
5.06
0.63
-1.53
0.14
-0.08
-0.1
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.144

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$