6432447
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -0.5467   -2.3970   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    0.7766   -0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7909   -0.2421   -0.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0645    0.5718    0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4935   -0.7938    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8097   -1.4753    0.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4192    0.2967    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    0.6973    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.4884    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    2.2408   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.3163   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.6044   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    0.9025   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.2732   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.6900   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.3843    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    1.2638    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.2573    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.0484    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.4519    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.1654    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.7282    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.0574    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.8516    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.7109   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    0.3735   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.9798   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -0.6848   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1688   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.2379   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    0.2949   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6264   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    1.2275   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    2.9180   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.8083    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.8152   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.5657   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.6223   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.2919    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -0.2581    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.4662    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -3.1082   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432447

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings
7 2 4 5 9 10 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
006226BF00000004

>  <PUBCHEM_MMFF94_ENERGY>
192.2928

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.614

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17981640295884022993
10863032 1 17972022897656124535
10948715 1 17827068807930886053
12423570 1 17829573452674761593
12524768 44 18334304196654105042
13024252 1 16153705354242977546
13172582 1 18408326570604961362
13898156 1 17915766312233038193
141345 1 16399103490462450181
14181834 199 18116144644115334596
144361 1 17899121995279302124
14817 1 13296970160019848700
15001771 113 18270406121176351127
15219459 52 18411701027688607623
15557651 10 15012064534068267805
15881359 60 18336818693620642524
16945 1 18410015471909802599
19010151 120 18336249198216293987
20511035 2 17749972044997579957
22344851 262 18196382411791463633
22344851 341 17474382951350796344
22802520 49 16660357073816707172
23419403 2 16328996331410224526
2748010 2 18048029680021370892
369184 2 16916778540048702290
5084963 1 18129945555232581350
528886 8 18261944262614573905
54276843 12 17917701396931725927
63268167 104 18188493604418718888
81228 2 17826509964203797044

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.46
2.09
1.64
0.61
0.4
0.24
-0.84
0.22
0.53
-0.62
-0.39
0.06
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
687.812

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
