122553555
  -OEChem-04242409533D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.5738   -1.8504   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.5633    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.1204    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.0545    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    0.1926    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.7096   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -0.4454   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4876    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    0.4396   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    0.7362   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.7361   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.1244    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.8109   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.3019   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.0015    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.4493    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    1.1175   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -1.3811    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.6845   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.2817    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.2470    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    0.0006   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    2.6232   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  3  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122553555

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
41
10
46
108
9
128
42
118
112
22
33
79
67
32
114
35
121
19
13
129
135
55
6
29
68
102
28
126
88
106
75
103
124
65
133
2
50
56
16
127
54
57
125
89
34
39
17
122
98
7
131
24
85
63
45
119
74
47
105
8
113
49
62
15
95
66
134
25
48
20
3
97
91
64
58
30
130
96
76
120
84
51
73
136
40
69
4
18
31
99
115
12
70
23
59
37
36
94
52
100
117
132
83
109
101
14
78
61
116
86
26
93
11
82
107
111
90
21
38
53
80
123
43
71
60
27
81
72
87
5
92
110
77
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.2
11 -0.18
2 -0.57
22 0.06
23 0.18
3 0.06
5 0.06
6 0.45
7 0.06
8 0.2
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
4 3 4 8 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_CONFORMER_ID>
074E04D300000001

> <PUBCHEM_MMFF94_ENERGY>
5.369

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 10375868588918510109
122479 349 18334297595194666106
14123260 362 18059305300544953537
14252887 29 12685088160203200936
14325111 11 18341890775383361011
14415576 193 18341051822109455078
15477762 27 11312056561050911994
177051 138 9079123258569871288
17834072 32 18191301568686741349
17834072 33 18410287056146569015
18186145 218 17967246486296673174
20711983 171 18342736347175080926
212847 35 18342453721041776400
21501925 9 8574715685046366430
22485316 2 9079110055550318027
22959321 54 18410294722547602496
22959321 60 17895482526103047048
23402539 116 17989196041158676804
23402655 69 18201719557022679772
42 15 8430321233680352836
449060 50 18187086156747477451
449060 62 18260267469186517292
633830 44 18409729517435657503
81539 233 18130506331932967183

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.18
1.56
0.74
1.88
0.2
0
4.99
0.1
-0.49
0.19
-0.17
0.01
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.942

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
