20400539
  -OEChem-04252409123D

 35 35  0     0  0  0  0  0  0999 V2000
    0.1580   -2.4794   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    2.1669    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.0019   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.6350   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.4771    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.8665    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.0875   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.0233   -2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    1.6713    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.4566    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.3237   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    1.0857    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    1.0227    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -1.3868   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.2136   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.7004   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.6140   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    1.9308    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.0885   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.8288    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -1.9308    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.0668   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.5017   -3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.0162   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.3227   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224    1.1701    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    2.7390    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.5232    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -1.1243    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.5608    2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.0703    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -2.3431   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.2689   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -3.2327   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.9291    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20400539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.15
2 -0.53
3 0.14
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 10 hydrophobe
1 2 donor
1 8 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0137499B00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8414

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17247496493797849095
12932764 1 17560518516404118200
13024252 1 13190880065704423533
14817 1 9867295159147865519
15775835 57 18060420226557198808
15852999 172 17314205869720091131
16945 1 18051694347871153993
20511035 2 18187941559508542462
20653085 51 18272371932166214913
21486144 27 18113336392570703005
22344851 262 17912906310611411898
228727 97 17487892517513951422
23419403 2 16884972147391192917
25 1 18118119169441003861
25610 171 15936681571551494997
2748010 2 18336274495784689868
3286 77 17752770126112544851
430814 3 17273725133040522531
5084963 1 17989485242628688994
528886 8 18340197488631748970
63268167 104 18060142024603706032
6992083 37 17057531327320469518
77492 1 17632857516551437503
81228 2 16878801520379357947

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.48
1.99
1.76
1.18
0.08
-0.22
1.99
0.29
0.59
0.16
-1.62
-0.42
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.922

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$