58219317
  -OEChem-09042104533D

 19 18  0     1  0  0  0  0  0999 V2000
    0.6698   -0.4769   -0.5669 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8575    0.5598    0.3372 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.6953    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.4206   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.5206   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.0005   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    0.1786    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.7364    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.5978   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.4403    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.4764   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    1.5367    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -1.0111   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.2504    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.8246   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243    1.7441    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.1886    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    1.0112    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    0.5379   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58219317

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.49
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.28
3 -0.5
4 0.37
5 -0.09
6 -0.29
7 -0.29
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03785B3500000003

> <PUBCHEM_MMFF94_ENERGY>
4.6438

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967818249264263356
11062470 55 17894914027067722685
114248 4 14405182884868514664
14325111 11 18411983576533599750
14993402 34 16558744616309967141
170605 34 18272092673355803342
17834076 25 18342739607245220841
18342897 14 18335420188235211948
190213 19 17775570840292223973
20645477 70 18200878361707923518
20719005 15 18341895199415622421
21119208 17 16559033796083473372
21293036 1 12319738063768899876
22485316 2 11240002230555230141
23402539 116 18411693305168461549
23402655 69 18059571344062897997
366044 4 18342738537724621582
42 15 12685093678919619533
81539 233 18411984637475308094

> <PUBCHEM_SHAPE_MULTIPOLES>
187.05
9.01
1.07
0.73
0.97
0.31
-0.02
-2.81
-0.1
-0.24
0.08
0.09
0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.374

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$