534931
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -0.6112    0.3145    1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.5608   -0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4672    0.5690    0.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8597    0.3412   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -0.9575   -0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1459   -0.7220   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.2414   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -1.9384    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -2.1895   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.9778    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.1361   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    2.1723   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    1.4628   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.1664    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.2981   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.2325    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.1434   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.5912   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.1480   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.9545    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -2.7454    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -3.0982   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -2.3453    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.2030    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    2.7484    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.9970   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.5753   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    2.1669   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    3.1735   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    1.6969   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.1715   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.3888   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.5808    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.1095    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -0.1408    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -1.0169   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -2.2862   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -1.3956   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.5403    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1963    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.0457    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.0390    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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
 10 25  1  0  0  0  0
 11 12  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
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534931

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
42 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
3 7 15 16 hydrophobe
6 2 3 7 10 11 12 rings
7 2 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0008299300000001

>  <PUBCHEM_MMFF94_ENERGY>
92.0157

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.496

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18268725908537433316
10863032 1 18267597972847675719
10948715 1 18189630499489507005
12423570 1 12079887779882340000
12524768 44 18202557350486415982
12654903 92 18341333310097603268
12808571 1 18271545138176982001
13024252 1 17095817545980225550
13172582 1 18411696569354188329
13299463 15 17978792637966705300
144361 1 18055929924227451196
14614273 12 17905033004303322125
14817 1 12540700322770292586
15001771 113 18270125758633047966
15219459 52 18411990160486317102
15557651 10 17168694241768172647
15775835 57 18264783214385496981
15881359 60 18340192012474684413
16945 1 18261105253664641039
20511035 2 17917433167544602318
20525323 117 18056190517152231482
21501502 16 18194683897922428591
22344851 341 17911524516695505168
2334 1 18266738176139959590
23419403 2 16690410102601159152
23493267 7 17606408635353803289
23559900 14 18271803477025017342
241688 4 17910689669594969674
2748010 2 17978790112546884871
3286 77 17095516292605101659
369184 2 18187640336193063982
5084963 1 18129389206686053026
528886 8 18265042540310560621
54276843 12 18130517331327867825
63268167 104 18413393141713518828
68250623 7 18196101168558422303

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.63
2.18
1.39
0.26
0.12
0.26
0.02
-0.02
0.04
-0.28
-0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
691.131

>  <PUBCHEM_SHAPE_VOLUME>
184.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
