61275
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.5329    1.5820    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.3629   -0.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6941   -0.8216    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.6815    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.7308   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.3931    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    0.5020   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.1562   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.9058    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.0858    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.9200   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.3340   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.8843    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.7555    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.9109    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    1.9906   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    2.5732    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.6014   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -2.2751    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -2.6970   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -1.7094   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    0.4915    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.0904    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.3957   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.3526   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -1.8795   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -1.1576   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61275

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
1
12
6
7
5
8
10
9
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.14
11 0.14
15 0.15
18 0.15
2 0.42
3 0.14
4 -0.28
5 0.42
6 -0.29
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EF5B00000001

>  <PUBCHEM_MMFF94_ENERGY>
12.7402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336269058551512427
12716758 59 18267026054955106519
12932764 1 17894633617274712320
13024252 1 16950285092117237745
13296908 3 18131356288981130790
14128692 85 18188215419587384693
14325111 11 18408882902298615968
15219456 202 18060139799847608798
15775835 57 17749949947264195928
16945 1 18335420119441726261
20201158 50 18201717332208449974
20279233 1 18201999902364910934
20281407 28 18343309179584596906
20645477 56 18336545997647340389
20645477 70 16987998267756078668
20715346 28 17988642982535991694
20871998 184 18272088322617229679
20871998 22 18269847547974121423
21061003 4 17346317132784600928
23402539 116 18335969948085526606
23552423 10 18114183081016989653
23557571 272 18413113857386381108
23559900 14 18268142073028573842
2748010 2 18192139606952407517
3248919 1 18130787824284432992
6333449 129 18412258411327385937
77492 1 17168145615878842800

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.86
1.63
0.88
3.52
0.09
-0.18
-1.62
0.15
-1.58
-0.06
0.53
-0.13
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.695

>  <PUBCHEM_SHAPE_VOLUME>
133.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
