32594
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.7149    1.5720   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -1.1927   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.6920    0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.8936   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.1624   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.5877    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.2740   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.0394   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    0.2994   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.1840    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.9382    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.7264    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.7943   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    1.3548   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    2.0824   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.3526    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.3926    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.5189    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.1522   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -1.2557   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.2913   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -3.1855    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -2.7354    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.3854    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.1999   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    2.7923   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32594

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.16
12 0.28
2 -0.62
22 0.15
23 0.15
3 -0.62
5 0.14
8 0.17
9 0.39

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 6 7 hydrophobe
6 2 3 8 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>
2

>  <PUBCHEM_CONFORMER_ID>
00007F5200000003

>  <PUBCHEM_MMFF94_ENERGY>
37.7491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 17764309835336972398
12716758 59 18341896302847723154
12932764 1 17417536942117473676
13380535 76 18337671915050108599
14325111 11 18410858767432581268
15076042 46 18263643038149481770
15775835 57 18186804660306648736
16945 1 18337390572832411598
193761 8 18337675200716375431
19973954 147 18267307706210365540
20510252 161 18270405017501696705
20645464 45 18130496535449668104
20715346 28 18060138794973038892
20871998 184 18126856120726804719
21040471 1 18410013217078378564
21524375 3 18340484444260977437
23235685 24 18337108964732937309
23402539 116 18269823376219913879
23552423 10 17608933427810591014
23559900 14 18270970055869403630
2748010 2 18337400327014351391
3071541 236 18188478168654442819
369184 2 16629690681090401358
5084963 1 18201168748846741706
528886 8 18336831883697414636
53812653 166 18268717116691833864
7364860 26 17911237213553675279
81228 2 18194115442016034731

>  <PUBCHEM_SHAPE_MULTIPOLES>
231.12
4.43
2.14
0.89
0.87
0.68
-0.24
-1.76
-0.23
-1.53
-0.03
0.69
-0.11
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.292

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
