14862
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4908   -1.4767   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.1815   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    1.0153   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.7385   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.4413    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.5402    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.0727    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.3781   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.5057    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -0.3915    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.3548    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    0.6264   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    2.2382   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    1.6748    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.3664   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.8724   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.3176   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8087    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.4365    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    2.6059    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    1.2230   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.6954    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.0176   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -2.3831   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.4799   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.1288    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.1698    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.5289    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -0.5329    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -0.6870    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -2.0413    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14862

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
11 0.45
31 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 5 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003A0E00000050

>  <PUBCHEM_MMFF94_ENERGY>
18.9706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18272660077280026781
15276787 5 16844178843839189787
15775835 57 17987805236116539803
17990270 104 18410283710082247528
18342897 137 18338507526680962605
19766037 51 17896342288277185243
20201158 50 18263347144883201426
20645476 183 16156523295265866821
20711978 78 18272080625967263276
20711983 138 18053662477900608770
20711985 344 17459452378209980397
20767249 145 14978845264057239002
21061003 4 18201151036670664506
232386 152 17534042104766784338
23557571 272 14563082710488419461
305870 269 13038910980114249260
81228 2 17750218245466405005

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.86
1.76
1.37
0.84
0
-0.08
-1.81
-1.18
-0.38
0.34
0.28
-0.15
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.834

>  <PUBCHEM_SHAPE_VOLUME>
140.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
