24197
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.6469    0.6355   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.5169   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.0441   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -0.9557   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.3827    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.2863    0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5886    0.7211    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.1786   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -0.1907    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -0.3220   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.2322   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -1.4872    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.8120   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.9372    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    1.5160    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.1438    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.6372   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    0.1812   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.4672   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -1.0053   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    2.7919   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -2.0381   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -1.1528    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -2.2130    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -1.0777   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -1.7325    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -0.0982    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24197

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.28
11 0.28
2 -0.43
21 0.4
3 -0.68
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00005E8500000074

>  <PUBCHEM_MMFF94_ENERGY>
24.3794

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12463295851305630953
11031198 65 14056997200416154416
11127187 94 18041009443985448051
11769659 78 17917704716756809852
122479 349 8069734204965365574
12251169 10 12175616304440638319
12423570 1 17325207823770390145
12491281 212 13118288074692659452
12716758 59 17749107802803338976
12932764 1 13470117433663937700
13549 16 18040710338320636957
14943859 89 13406798817640339584
15775835 57 11169913896181203847
16945 1 18040713666772884120
170605 34 11819264547255496465
17834072 14 18338220601475064864
18186145 218 16588026796726724012
18534176 82 17385733520849644931
18619055 16 18259990387792467374
200 152 18342174441125533182
20201158 50 18410294713524962679
20653085 51 14346092913925812388
20671657 53 18413109463408061900
21293036 1 18186518830069296821
21524375 3 11602819111853728713
23402539 116 18261105223425803268

>  <PUBCHEM_SHAPE_MULTIPOLES>
238.19
6.35
1.51
1.08
0.56
0.3
0.1
-3.38
-1.64
0.34
0.08
-0.39
0.06
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.353

>  <PUBCHEM_SHAPE_VOLUME>
144.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
