326
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9004   -0.6262    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.1097   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.0095   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.4284    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.0838    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    1.2693   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.1381   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    1.3815   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.0260   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    0.2339    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.3503    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.1119   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.5759    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -1.4285    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.2974   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.0092   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9053    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    1.2493    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    2.1919   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.1389   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.3700    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.9333   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    1.3724    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
326

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.09
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.06
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000014600000003

>  <PUBCHEM_MMFF94_ENERGY>
30.2195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412829083695224567
10857977 72 18410006637262438105
11062470 55 17847064401955346649
12032990 46 18409737235465293551
12932764 1 16702009868590572532
14144814 61 18412265021171206865
14325111 11 18411138017510646493
15775835 57 18272370905816587864
16945 1 18334862748376502964
193761 8 17618786202967545381
20645477 70 18339356375401373567
23402539 116 18201145590235337023
23402655 69 18196073471153432389
23463225 33 18408886200622567654
23552423 10 18262240052907153924
2748010 2 18194119616423559772
369184 2 18412259519523828892
449060 62 18341898536573894192
5084963 1 17822860766709747388
53812653 166 18200026382204305976
7364860 26 18343584028196786230

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.64
1.5
0.65
1.2
0.03
0
-0.58
-0.64
-0.56
-0.05
-0.1
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.967

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
