536562
  -OEChem-09042107163D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.4143   -2.1405   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.8060   -0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6565   -0.1257    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    0.5451   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8021   -0.9524    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1907    1.7548   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    0.2537   -0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9834    1.5711    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -0.6972    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.4126    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.1846    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.6569   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.5904   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -1.1328    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.9907   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    2.6182   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.2327   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.6681    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    2.4078   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    0.0573    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -1.5468    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.0558   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    1.4884    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.2353    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.0458    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.1607    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    1.0567    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -0.7055    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -2.3456    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
536562

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.09
12 0.1
13 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.19
5 0.38
6 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00082FF200000001

> <PUBCHEM_MMFF94_ENERGY>
33.4331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336552633550621529
10702982 57 13556764348057764004
10857977 72 18408040693508422281
12423570 1 7941917485722804556
13024252 1 14924515121995673924
137420 1 13448432289345933980
14993402 34 18334298651745805205
16945 1 18341609283194827364
18185500 45 18260548977937260951
20653091 64 17680421453134223059
207724 885 18261117361092980834
20871998 184 18263925445039091788
21040471 1 18341339911451768165
23235685 24 18411139091368515109
23552423 10 17900831748835047285
241688 4 17759537576936375569
2748010 2 18267866275075371591
29004967 10 14345799309961483732
369184 2 17346304973684608762
5084963 1 18342739568120925825
68250623 7 17899717922202631790

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.45
1.67
1.09
0.11
0.08
0.3
0.61
0.78
0.53
-0.38
-0.31
-0.19
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.295

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$