142266
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.5559    0.4675    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    2.1322    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.0044    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    0.4420   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.2240   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.1665   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    1.1142    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.9479   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.0614    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    0.3875    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.6746    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.8853   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.0068    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.4763    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    1.4131   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.1773    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.8032   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.3384   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    2.2000    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -1.4931   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.9072    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -2.7604    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -1.5728    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091   -1.2998    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.3897    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -0.2360   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
142266

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
84
118
92
125
47
100
22
115
76
53
93
3
24
37
33
31
116
138
86
58
40
68
45
95
52
55
57
151
6
48
77
113
88
15
122
140
56
41
91
147
18
123
59
34
127
8
54
80
7
96
73
74
128
150
12
65
111
44
106
121
39
78
32
136
16
14
29
130
132
35
5
103
36
131
108
114
62
87
89
82
17
85
75
112
46
104
126
98
60
43
135
69
67
149
50
9
94
25
109
144
13
38
27
72
83
21
70
110
99
26
102
63
81
120
71
30
146
119
97
145
49
64
51
129
139
42
101
79
11
105
90
107
61
142
28
20
23
2
10
19
141
133
124
4
148
134
143
66
137

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 0.45
13 -0.15
14 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.14
5 0.42
6 0.12
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 anion
6 4 7 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00022BBA00000054

>  <PUBCHEM_MMFF94_ENERGY>
37.4359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17989491818165759505
12251169 10 18272932730209009438
12815109 37 18410572877487790674
13296908 3 18336827597462568909
14251731 8 18335421231648248165
14252887 29 17775573009693839846
15196674 1 18409730625679631414
15239191 94 18333732416047657995
15375462 189 18334292033496822050
15536298 74 18341048605099770672
17804303 29 18411987953115901981
17834074 16 18410012139020605083
18186145 218 15285359560938360781
19107657 46 18411138021895557614
19422 9 18261399970104646565
200 152 17917983989137977933
20281475 54 18336550426085241508
20645477 70 18343866644775013447
20871998 22 18201445714498078116
21501925 9 18342452655968890956
22485316 2 18408322172611191092
2255824 54 18262524813702872036
23402539 116 16588020178662019628
23463225 33 18410296908400697359
23559900 14 18339635741253827049
42 15 18409731759313250437
4214541 1 18410293588401806141
4921388 177 15936704751801234419
4990 188 12107787376647193520
5104073 3 18341618165493177433
58051976 100 18409731772430274239
7364860 26 18340204219199410320
77779 3 18409732888916165997
9709674 26 18191869139581354739

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.33
1.83
0.7
2.78
0.09
0.04
2.92
-0.97
0.28
-0.14
0.16
-0.04
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.79

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
