57501136
  -OEChem-04262401253D

 16 15  0     1  0  0  0  0  0999 V2000
    1.7027   -2.9106    0.3967 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -1.6779   -0.2422 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.1457    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.5164   -0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.2285   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.1059    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    2.2255    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1644    0.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3973    1.4480   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.1375   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.6728   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.1093    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.2203   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.5089   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.0627    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    3.1196    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57501136

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
87
39
96
40
95
54
14
77
4
52
70
64
43
56
29
27
69
78
26
62
79
60
86
71
9
21
88
6
35
15
53
55
74
72
38
67
33
82
42
16
65
90
18
25
8
12
91
20
47
68
31
49
5
34
7
36
89
13
84
83
75
10
97
30
76
66
63
44
81
48
19
93
2
80
17
57
61
50
37
92
94
23
11
46
3
32
59
28
51
85
73
45
22
41
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.03
10 0.66
11 0.66
15 0.36
16 0.36
2 0.03
3 -0.19
4 -0.19
5 -0.57
6 -0.57
7 -0.99
8 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor

> <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>
036D65D000000001

> <PUBCHEM_MMFF94_ENERGY>
13.8041

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18198329844268725463
14251717 144 17833824250944509527
16945 1 18338233756532864733
18185500 45 18265610974884458426
20201158 50 18045209690563416459
20645477 70 18271237348347606167
20653091 64 18343017804734590912
20871998 184 17114939994654938290
22445834 79 18412271618736956227
22713034 7 18335993016566097491
23552423 10 18410293640078343005
2748010 2 17830464138455311946
66348 1 18337107964148144411
8199 65 17977376467291258215

> <PUBCHEM_SHAPE_MULTIPOLES>
221.79
4.25
3.12
0.88
2.72
1.45
-0.02
2.01
-0.19
-1.5
0.37
0
0.07
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.72

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$