8434
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.0568    0.7334    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.3574   -0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -1.4792    0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.2111    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.2759   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.0450    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.4103    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    0.6643    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.0847   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.2363    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    0.1714   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    0.2533   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.2602   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    1.8900    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.0148    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    1.6655    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.9221   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.2161    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    0.2437   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.9429   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.7435   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.4834   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  8 12  1  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
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8434

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.08
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.63
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000020F200000003

>  <PUBCHEM_MMFF94_ENERGY>
27.8881

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409166649144545953
11062470 55 18411420596256912020
11401426 45 18273209807666703480
11471102 20 18412543189302700404
12138202 97 18259702328525676267
124424 183 18260546714790228442
12932764 1 16515674585080381168
13380535 76 18410292505938230771
13705890 14 15626223520067423516
14325111 11 18411703222290165336
14576447 43 17845919814846357295
14897335 6 18409163311796577923
14911166 2 18342744018118501348
14993402 34 17489867137381577636
15775835 57 17458340836193873531
16945 1 18341625797407429592
18186145 218 18336265631172495133
200 152 17632856438746689855
20201158 50 18412547591380460618
20279233 1 18410298016470695482
20645477 70 18341051804824669183
21119208 17 17632570544407049853
21293036 1 18273494567734297941
23402539 116 18335973203855340437
23402655 69 18271801273100178773
23559900 14 18341057389415712292
25 1 18409448046890687155
2748010 2 18196939000576514016
528886 8 18412543215051372794
6333449 129 18335704974737150971

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.59
1.33
0.8
2.61
0.17
-0.08
-1.14
-1.71
-0.3
0.12
0.45
0.04
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.333

>  <PUBCHEM_SHAPE_VOLUME>
132.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
