91757770
  -OEChem-07222402313D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.4873   -1.4453    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -0.1176   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -0.0695   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.6900    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.8677    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.2203    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.4698    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    0.1066   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.2440    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    0.4749   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -0.5123   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.7011   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.7553    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.3074    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.3482   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    1.5425   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    1.4927    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    1.5544   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.3268    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.5762   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -1.0616   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  3  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91757770

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
11 -0.18
18 0.15
19 0.15
2 -0.57
20 0.06
21 0.18
4 0.06
5 0.2
6 0.49
7 -0.14
8 -0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
4 3 4 5 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
05781CCA00000001

> <PUBCHEM_MMFF94_ENERGY>
8.755

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13326856634193597920
11287383 113 15051724326366910499
11401426 45 17917990581179573380
114248 4 14333127476916140889
12815109 37 9727633903628620618
13533116 47 13829860067703397668
13690532 89 18410575084953326720
14123238 8 8502654805031389960
15048467 5 12973882606851634855
15242439 84 18113900472190018456
17834072 8 18408890629219146694
17834076 25 18409167709784839380
187816 3 17489871539696708171
20645477 70 18200315412044671990
20719005 15 18411138034911977280
20767249 13 12391513083366053068
23218964 4 18334292046254915204
23402539 116 17703784817136902421
366044 4 18411136943742702123
42788 4 18410856559777095532
522135 26 17603303748473248792

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
11.75
0.94
0.6
0.87
0.11
0
0.34
0.24
0.17
-0.01
0.05
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.973

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
