61282
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4835    1.3366   -0.6469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -0.6826    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.3697   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.6014    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.8727   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.4114    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.6059    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.7543   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.5621   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.3998    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -1.0891   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    2.6079    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.6019    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -1.9071   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -0.8578   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.2699   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3913    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.2852    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.3353    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.6790   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -0.8630   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.4728    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61282

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
11
5
2
3
14
8
10
6
9
7
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 -0.01
2 -0.28
20 0.15
21 0.15
22 0.15
3 0.23
4 0.41
7 -0.04
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EF620000000D

>  <PUBCHEM_MMFF94_ENERGY>
19.5832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18270959038276060129
12897270 3 18040438836184141054
12932764 1 17676486150852819453
14128692 85 18409454708290089324
15310529 11 16588026775177924013
15775835 57 17603307020536838462
16945 1 18334570201185041221
17990270 104 18341332309259479412
18185500 45 18187078408584147762
20201158 50 18413671300954365190
20645477 70 18123181570674660367
20711983 138 18059577927767552386
20711985 344 18267023843142258416
23552423 10 18042404806040419397
2748010 2 18264483060885854317
369184 2 15769771355911553059
5084963 1 18131075921794693982
7364860 26 18199187476223032384
8030462 33 17530682112758392009

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.47
1.55
0.99
0.24
0.3
0.15
-1.41
-0.79
-0.01
-0.06
0.69
-0.07
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.393

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
