556998
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.0381   -1.5520    1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.8364   -1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.2285   -0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2040   -1.1336   -0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553    1.3036    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.3294   -0.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7028   -1.0791   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.1181    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.1551   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.2451   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.4953   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.2739    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.5122   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -1.9045   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    1.4211    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    2.2745   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.8698   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.4096   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.7902    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.1066    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    0.6159    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.2647    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.3044   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.2458   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.4054   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    2.2823    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    1.8268   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -1.3589    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.0694    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.2300    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.0351    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.8909   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  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
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
556998

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
15
3
18
19
10
7
12
16
4
25
21
8
14
11
26
17
6
20
23
22
5
13
24
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
31 0.4
32 0.4
4 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00087FC60000000F

>  <PUBCHEM_MMFF94_ENERGY>
41.4139

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17895204341129209721
11769659 78 14117525281566554740
12138202 97 17821721775611074883
12423570 1 13011823892556756235
12491281 212 17703524206805133392
12897270 3 18059851757544181765
12932764 1 18272370875403683148
13024252 1 18041002864274599821
14128692 85 17131544063153281655
14325111 11 18408604755889982716
15775835 57 18412545383825331885
16945 1 18411982498354351206
17844478 74 18261409870020023241
18186145 218 17918279766176715144
20201158 50 18342741810368102590
20653085 51 18201440315160035217
21028194 46 18410858797613260380
21040471 1 18335979852332605166
23235685 24 18259984872743307460
23402539 116 18114454643145780511
23402655 69 18127396875022820829
23552423 10 18337671914649097614
23559900 14 18272932709857772980
241688 4 18124306366383958851
25 1 18337391517836031997
2748010 2 18339929203494290708
305870 269 17823410513765006138
3248919 1 17676204675839192052
369184 2 18411704278830975583
5084963 1 18200590427142187937
528886 8 17846495907046106974
53812653 166 18409731724958903945
63268167 104 18201722812391521480

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.68
1.49
1.04
1.78
0.01
0.19
0.76
-0.68
-0.18
0.09
-0.43
-0.14
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.409

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
