246728
  -OEChem-09042103343D

 25 24  0     0  0  0  0  0  0999 V2000
   -1.7955   -1.3116    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -0.3002    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    0.4616   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6359    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -0.4987   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.0850    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    0.8138   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.2525   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.0317   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.9531    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.9568   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.0947   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.1265    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.2459    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    1.3063   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -1.1525   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -1.1425    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.4428    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.4582   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.4528   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.8836   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.8906    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -0.6176    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -0.6005   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.7144   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246728

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003C3C800000001

> <PUBCHEM_MMFF94_ENERGY>
-1.2489

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272651242474049188
12932764 1 16878209948568618636
14123238 8 18334013899661613620
14325111 11 18410575093701419402
17834076 25 17847063276763553416
190213 19 17313107440471273632
20201158 50 18202848738189617006
20279233 1 17989495121311984838
20645477 70 18059016073532341702
20719005 15 18410855464433678594
21119208 17 18259985968107531060
22485316 2 18343016696907347998
23402539 116 18202274793499804253
366044 4 18410855452155730523
42788 4 18410573980872470509

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.69
0.94
0.61
3.29
0.11
0
-0.43
0.23
-0.29
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.309

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$