12454225
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.6113    1.8767   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.4293    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.5914    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    1.3844    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.2455   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    0.1971   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -1.3223    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.0141    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.9495   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.4400    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.0127   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.3936   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.4695    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.1239    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    1.7693   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.0575    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -1.7772   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.7555   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.7208   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.2155   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -2.3602    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.0360    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.3537    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.0389   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -0.6802    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.2605    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.6761   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -3.1024   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.7756    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -2.3665   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  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 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12454225

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
54
53
43
44
12
14
40
51
34
37
33
41
4
38
39
35
29
50
8
56
2
28
42
24
21
6
10
49
5
31
45
36
9
55
13
15
32
30
3
25
19
27
23
46
52
16
18
7
11
17
48
26
22
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
2 0.14
25 0.15
3 -0.12
6 0.06
7 0.14
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
4 2 4 8 11 hydrophobe
6 3 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00BE095100000036

>  <PUBCHEM_MMFF94_ENERGY>
15.9745

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17194044397280519161
12423570 1 13801971628820642705
12524768 44 18334289902971334433
12897270 3 18335978752821049020
13024252 1 15577571161130019819
13299463 15 18409167710006379084
14817 1 11254398531455720159
15207287 21 18192124161949331066
15279308 128 17690279309485551542
16945 1 18201156671277327769
18534176 82 17749395888056412890
19837323 101 17168996560253111309
20201158 50 18411975849776839878
21061003 4 18059856194693921600
21922407 69 17346609598471799994
22713034 7 17988651774191992166
22802520 49 18261110746864353129
23236772 104 15912478172608178888
44249140 249 18411702114325863332

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.58
2.15
1.31
0.58
0.62
-0.17
1.31
0.51
1
0.35
-0.53
-0.16
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.522

>  <PUBCHEM_SHAPE_VOLUME>
143.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
