1986
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.9237    0.2956    0.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.7535    0.7100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.8930    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.2746    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    0.7185   -1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.2680    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -1.4338   -0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    1.1216   -1.4234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -1.5696   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.2688    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.4961    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.3313   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.4342    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.3218    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    2.0137   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    0.5442   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.3387    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.4852   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -0.4386    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1986

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.5
10 0.32
11 0.44
12 0.57
13 0.06
14 0.37
15 0.42
16 0.42
2 -0.08
3 -0.65
4 -0.65
5 -0.57
6 -0.49
7 -0.34
8 -0.98
9 -0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 2 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000007C20000000A

>  <PUBCHEM_MMFF94_ENERGY>
40.2382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 12895066318974557373
12119455 92 15719382958382239762
12162725 195 17167582691400008308
12932764 1 16200142162954094387
13705890 14 14405178478448242902
14289901 80 16950565497198764049
14325111 11 18272091569417229074
14897335 6 18413103957566021386
14993402 34 18411417327792152509
15775835 57 18334015016838504668
18175812 5 14056721266131904434
18186145 218 18337117752394163558
190213 19 18408886235045505608
20112054 60 18201722863941776049
20201158 50 16917074377955070294
20233049 118 18409439285347664808
20279233 1 17131840897608321310
20281407 28 11527947846169803670
20645477 56 18270400615555623050
20711985 327 12396306949578551366
20871999 31 15697707152198869389
21293036 1 18060138760254507050
21501925 9 11819573570120587467
21524375 3 18334858341914403410
22485316 2 13758076285893093764
23402539 116 17632573825883422080
23402655 69 16343428323415162920
265663 24 17530678827330054378
2748010 2 17770483533113424323

>  <PUBCHEM_SHAPE_MULTIPOLES>
237.7
7.77
1.27
1.03
3.73
0.23
0.25
-1.98
0.54
-0.64
0.01
-0.16
-0.34
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.372

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
