5321925
  -OEChem-09042106453D

 35 36  0     1  0  0  0  0  0999 V2000
   -1.4831   -0.2032   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -0.0587    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -0.1510    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4496    1.1874   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.2511    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.0823    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4401    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8104    1.1979    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.3618   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.3391   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    2.4448    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -0.0520    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.3045   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.2382   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -2.6672   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.3955    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -1.2711    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.3810    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1651    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -1.5231    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.2871    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    2.0574    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.4924   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    1.4314   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    2.2408   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.4849   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    2.4897    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.3583   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -2.1725   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    0.0866   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    1.3141   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -0.1590   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -3.4765   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -2.5722   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.9796    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  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  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321925

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 0.49
13 -0.14
15 0.14
2 -0.57
29 0.15
3 0.42
7 0.28
8 0.06
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
5 1 3 5 6 7 rings
6 3 4 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
005134C500000002

> <PUBCHEM_MMFF94_ENERGY>
39.2709

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294713498277106
11132069 177 18201430394260250658
12423570 1 17258460393978903875
124424 183 17530678805749677339
13024252 1 16008740291229446050
13172582 1 18409166649133749570
13380536 237 17694491950758725081
13380536 243 18336834172888544902
14181834 199 18115875268267309740
14993402 34 18341333370169201038
15219459 52 18265617756658930934
15309172 13 18412549812094980050
15775835 57 17846227622066963009
16945 1 18411707573382154002
19010151 120 18060132150331643033
193761 8 17764025761952513918
20201158 50 18186519882341656619
20511035 2 17897735493942160133
21501502 16 17977103461894486210
22344851 341 17610049075620123953
2334 1 17907578378353836898
23388829 49 18341616988260849713
23402539 116 17749094583257998679
23419403 2 16974154209482122427
23559900 14 16877940538930418336
2748010 2 18410860961986575303
3250762 1 17690277110446400302
5084963 1 17896321500851445051
528886 8 18340758299744295331
63268167 104 18343584040242976659
77492 1 17560803225570148619
81228 2 17753905908333284957

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.43
2.11
1.23
0.84
0.25
-0.01
0.08
0.24
-0.43
-0.43
0.36
-0.22
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.167

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$