6951711
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.7979    1.1308    0.5866 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    2.0065   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.2759    0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3799   -1.4604    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.1187    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8097   -1.4331    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.2781   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.0865    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.0245    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.0055   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.1127   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.5750    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.3549    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -2.4100    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -1.4831   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.1277    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -2.2823    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.5723    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    1.1125    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.0227    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    0.0785   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.8596   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.9010   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.0058   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.9999   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.7469   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.7748    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.5318   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -2.4456   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    2.1042   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6951711

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.57
3 0.06
30 0.18
7 0.23
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006A131F00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.4871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340222825007733909
12423570 1 9624471078364841746
12524768 44 18272098196599258894
12716758 59 18186799158368990827
12897270 3 18411425011594062090
12932764 1 18271255940595859008
13571099 22 18040992904166604974
15775835 57 18265626393933134720
16945 1 18338520857890223088
18619055 16 18260266334777035518
20201158 50 18339355365740738595
20653085 51 16588032264372936471
21501502 16 18201157659378496168
22802520 49 18056785163801104982
23235687 12 17489306339227824878
23402539 116 18200860820976590111
23419403 2 15881997283745672521
23552423 10 18263092178376024362
23559900 14 18338797815574389466
2748010 2 18410018766223909522
3248919 1 16701739350101742897
369184 2 18411983546263120043
5084963 1 17749117642594590786
63268167 104 18408039623824084769
7364860 26 18343304739179302058
8030462 33 18410865338669123646

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.93
4.3
1.75
1.11
0.11
0.08
0.43
-0.19
0.26
-0.38
-0.25
0.02
0
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.519

>  <PUBCHEM_SHAPE_VOLUME>
151.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
