20831806
 OpenBabel05082101323D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.2070   -0.1063   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.3447    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -2.0693    1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.7683    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    1.4741   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.8776   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.6299    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.7496    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    1.4131   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.5788    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.0776    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.1862   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -1.6128    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.8995   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.6514    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -1.2976    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.4095   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    0.1543   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.7160    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -2.6371   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.7820   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -2.2912   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    1.7117    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -2.6260    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20831806

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 0.71
12 0.71
13 0.66
17 0.15
2 -0.65
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 -0.12
8 0.2
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 5 12 anion
3 3 6 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
013DDE3E0000004B

>  <PUBCHEM_MMFF94_ENERGY>
28.9917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18265064548071242742
11322862 65 18334296435738080007
12716758 59 18335692823815741137
12932764 1 17916032437154758312
13380535 21 18338243746975123736
14115302 16 18190194403331570932
14252887 29 17902240236199922915
15219456 202 18342172315000820144
15422964 175 17829621899769275875
16945 1 18265884766307289800
20201158 50 18198904717335605710
20645476 183 17096660798521292938
20871998 22 18046636869293083043
21069387 34 17488730191014145692
21501502 16 18339363066949656508
22713019 99 18198051478652541141
22802520 49 18408882966353808250
23552423 10 18187084009269071744
23559900 14 18338796686145670698
2748010 2 18410849997256906372
69090 78 18341607101462275765
74978 22 18341611495208778744
81228 2 18188483713541676481
8809292 202 18337957788131384994

>  <PUBCHEM_SHAPE_MULTIPOLES>
252.9
5.58
2.42
1.03
4.4
0.73
0.12
1.7
0.43
-0.61
-0.06
-0.45
0.03
1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.447

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
