6427068
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.6276   -0.9175    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.7023   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.8199    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6503   -1.4599    0.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8865   -1.1564   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.7339   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.2850   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.6806    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.5619   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.4720    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.5904    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    1.1565   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.7976    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.2136    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -0.3065   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -1.8893   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.6113   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.3127   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.1283    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.5513   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -1.1103   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.9960   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    1.3647   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.9362    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.2010    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.4979    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    2.8674    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.0984    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6427068

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
16
4
13
24
22
7
20
9
2
23
15
5
14
18
19
10
12
8
17
11
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.14
12 0.5
13 0.1
14 0.1
2 -0.57
21 0.15
24 0.15
28 0.06
3 -0.05
4 0.09
5 0.09
8 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
4 5 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
006211BC00000010

>  <PUBCHEM_MMFF94_ENERGY>
14.6606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18269276931530463520
13294875 104 18187636973539665690
13618510 140 18339646749286726532
14250199 8 18201727227802855733
14251711 518 17619927062282845281
14614273 12 17268359740020312286
15276787 5 16298927832185513264
15775835 57 17968099711250550924
20233049 118 18114185185983585460
20605781 55 18196089069572388864
20606313 2 18341614772062980276
21028194 46 18262528094609304787
21524375 3 18259704493067900227
21947302 44 18343025518627690656
220403 375 18125437763954428904
22959321 8 18337121093704458269
230 275 17313955112628894127
23380061 451 11530482211818576182
25 1 18264786388376533670
25610 171 17391091586892992658
2748010 2 18265349471468666440
2803657 2 16894826545482023541
305870 269 17967531268213715706
7832392 63 17769953272156534641
8050 44 18339644563195579353
81228 2 17609806410052770731

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.04
2.31
1.22
3.16
0.91
0.08
2.94
1.36
-1.29
-0.4
0.05
-0.21
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.438

>  <PUBCHEM_SHAPE_VOLUME>
144.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
