61982
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -2.7669    1.6647   -0.2187 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.0758    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.2182   -0.5316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2827    1.4321    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.2473   -0.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7140    1.5227   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.1017    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.9869   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.0406   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.0826    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.1208    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.0451   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.3263   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    1.4079    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.3749   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.3427   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    1.7063   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.3887   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.9046   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.9677   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    0.9694    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.0771    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.7774    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.2989    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.9868    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.7445    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.0002   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0034   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.0403   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    1.3202    0.4284 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  6  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  6  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>
61982

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
3
2
7
6
1
11
9
10
12
4

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F21E00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.0904

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411135852794225938
12382932 28 18342452617097992144
12423570 1 13326581786419951497
12932764 1 18131361794849401975
13380535 76 18335414617831083373
13571099 52 18341320107136266993
14325111 11 18411418427324996348
15775835 57 18202007633153212241
16945 1 18338803436699844126
17990270 104 18335427858893640004
21028194 46 18130786797686840546
21040471 1 18412268371504154180
21501502 16 18333732442002240717
23235685 24 18341895207984659484
23552423 10 18409454665197861767
241688 4 18052269396910809602
2748010 2 18339931402470138559
3248919 1 17530968003019609268
369184 2 16702305667309478689
5084963 1 18202570604507376647
528886 8 18339637854456468037
63268167 104 18201727210443294224

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.93
4.3
1.79
1.1
0.04
0.03
0.43
-0.72
0.35
0.38
-0.24
-0.05
0.06
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.219

>  <PUBCHEM_SHAPE_VOLUME>
151.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
