12198
  -OEChem-10271502473D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.2679   -0.2171    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.0992   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    0.5423    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.4928    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.0039    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7911    0.9993    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.1097   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3600    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.2348    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -1.8114    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.4256   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    1.8478    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.9378    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.8761    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    1.2749   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.9490   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.1924   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.3608    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.2147   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.9197   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.2900   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.3313   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -1.5264   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002FA600000002

> <PUBCHEM_MMFF94_ENERGY>
16.2928

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17822290128859987104
14325111 11 18343302578198614634
14390081 3 9079119946817763731
14577589 140 18343584040712533623
18186145 218 12252178550367558532
20201158 50 18411982438209270618
20279233 1 18412821374213149422
20281407 28 18409171008425211314
20281475 54 18409454695252115558
20645477 70 17775001237360771094
20653085 51 10737280229873926047
20711985 344 17531511110509310589
21028194 46 9295289451818701242
21293036 1 13623540064308422260
22485316 2 18411979156880448370
228727 97 15936693679185835516
23402539 116 17095231532410938972
305870 269 12175085197464459509
449060 23 18260831513829091339
8030462 33 15792019926729377172

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
6.19
1.51
0.93
1.66
0.49
0.27
2.46
-0.45
-0.44
0.23
0.12
-0.22
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.256

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
