6435825
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.7538   -0.0168   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.3517   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    1.7373   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.9153    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.9493   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -1.1937    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.4119    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.2907   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    1.6456    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    2.0940    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.8070    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.7012    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.9479   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.4634    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.6495   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.4726   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.5012   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.5303    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -1.9195    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.5979    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    2.2531    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    3.0607    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.0430    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -2.7619    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -1.1746   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435825

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
81
78
130
83
82
114
146
87
71
119
139
101
124
73
66
134
128
52
133
35
67
89
59
92
4
96
84
49
54
99
64
76
31
126
58
24
72
85
125
123
8
45
111
135
100
65
141
88
147
17
127
56
138
122
47
95
68
3
129
132
106
10
112
110
93
50
21
40
11
145
53
12
46
144
5
51
28
148
42
149
136
6
19
43
80
120
91
23
108
41
143
113
9
75
104
90
137
77
140
32
118
69
142
55
14
121
74
15
2
57
16
34
109
63
98
22
13
60
36
38
25
20
94
70
48
107
62
103
33
131
61
79
97
7
26
102
27
18
117
29
39
30
105
44
116
115
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.01
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
5 0.28
7 0.09
8 0.71
9 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
5 2 7 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006233F100000051

>  <PUBCHEM_MMFF94_ENERGY>
34.2809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18196383519523656589
17834072 14 18199442446755592633
20201158 50 18336541719901812711
20871998 184 17911249316491726035
21501502 16 18337955692208248773
22802520 49 17894345601205014061
23388829 49 18342449370403221100
23419403 2 17621827194411350216
23552423 10 18336277837068805573
257057 1 18341035355094234703
53812654 25 18130231449925981065
54338 74 18192427468060041298
6338986 31 18342447128061287463
75552 356 18267863883079462874
81228 2 18050853217186089616

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.03
2.37
1.11
1.27
0.61
-0.01
-2.25
0.02
0.47
0.14
0.05
0.01
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.989

>  <PUBCHEM_SHAPE_VOLUME>
143.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
