20140
  -OEChem-04242416043D

 27 26  0     1  0  0  0  0  0999 V2000
    1.3989    1.3350   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.7941    1.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1481    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4749   -0.3392    0.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6868    0.3800   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -1.4568   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.4475    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    0.9970    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.6019   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.7163   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    0.6059    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6236    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -0.3130   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.3381   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.2073   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.3955   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -2.1833    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.8981    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.2527    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.3427   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    1.0865   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    1.2466    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.9725    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.5553   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8485   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.5094    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.7071    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
52
63
29
51
50
45
60
61
43
22
36
67
37
17
46
27
54
55
26
66
31
21
58
41
32
49
2
56
30
13
23
40
42
16
34
35
47
38
5
39
65
64
62
10
6
9
7
15
14
48
57
4
28
33
3
19
59
44
18
20
24
53
12
25
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
4 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00004EAC00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1288

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.595

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14401303786223249865
137420 1 13995376944027721442
14128692 85 17560501929145501807
14648413 74 18041570220680104109
16945 1 18042981864840192726
18380122 1 17974859667926468083
20711978 78 17987262038728560875
20711985 344 17406572307138671998
21040471 1 18192708066805466192
230 275 17968078812356666949
23211744 41 18045777059578801609
2748010 2 18261397796914595603
29004967 10 18271251495442221450
5084963 1 18118132599856323656
81228 2 17621332242696287202

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.58
1.9
1.12
1.84
0.09
-0.11
-0.39
0.92
-1.07
-0.24
0.08
0.14
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.682

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$