14475
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -3.5865    0.1722   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.5987    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.0136   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.9300   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.6156   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6082    0.3063   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.8206   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    1.1859    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.3981   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.3790    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.4008   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.8873    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.3774    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    1.7632   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    1.4179   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.0999   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.0816   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.2012   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.6613   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.0852    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    0.4519    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.4716    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.4788    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.1951    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.1051    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -0.4890   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14475

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
5 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000388B00000034

>  <PUBCHEM_MMFF94_ENERGY>
6.9416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343026613949950257
10857977 72 17489593384708618077
11031198 65 9943808906557222140
12932764 1 17968388912989712316
177051 138 18342459244353894614
18186145 218 14418125231991467775
20645477 70 17312821563422415394
20653085 51 16805325500565163109
20742870 56 16443337650975634102
21293036 1 12973607737413195390
23552423 10 17970920091814858341
3248919 1 18272943708203550820
81228 2 17630913528607306137

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.98
1.19
1.15
0.91
0.02
0.16
-1.34
0.9
-0.51
0.27
0.83
0.17
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.436

>  <PUBCHEM_SHAPE_VOLUME>
124.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
