38988678
  -OEChem-04192413283D

 33 32  0     1  0  0  0  0  0999 V2000
    1.1781    2.4825   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.5172    0.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0179   -0.1856   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.0031    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    0.2132    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    2.0512    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.5719   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -1.5009    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.1365    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.9374   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -0.9348   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.2702    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.0129   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2680    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    0.2633   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.5409    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    1.2802    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.0659    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    2.5005    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    2.4459    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.4204   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.6439   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -2.0676   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -1.7854    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    0.9299    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.2707    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.4337    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -1.7022   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -3.0172   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280   -2.0034   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.7988   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -0.6066    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    3.4540   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38988678

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0252EB8600000001

> <PUBCHEM_MMFF94_ENERGY>
5.0295

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18340487764102132458
12841375 25 18409448055617726374
13690532 89 18343301448844099547
14178000 15 18342175583096834297
14178000 29 18412830157500566726
14251717 144 18410572898546272538
14252887 29 18060140899523318938
15477762 27 18410855490277413402
17041 50 18187636986371917365
177051 138 18131349709038550651
18186145 218 17895466008233676929
20339313 130 18410013234242520920
20388580 30 18409737244318771142
20645477 70 18336259145761718315
20671657 1 18268715076719745757
20671657 53 18410014308031681161
20708731 107 18334580191236897268
20871998 22 18340199700988188952
20871999 31 18041844991312845700
23532345 12 18131072610897051041
42 15 17775284950279297027
7364860 26 18269835470594695992
94968 8 18408885122749631546

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.45
2.12
0.76
7.81
1.03
0.03
-6.09
0.74
-2.34
0.35
-0.06
0.17
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.255

> <PUBCHEM_SHAPE_VOLUME>
144.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$