520567
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.1139    0.8407    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -1.4898   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.4431   -0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6126    0.9354   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.3723   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.3915    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.8683   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -1.5183   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.8694    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.2753   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    2.2065    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.2298    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.8580   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.4070    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.5999   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.3880    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.5452    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -1.0014    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.8808   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    0.4006    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.3156   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -2.4976   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.9909    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    2.4484   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    2.2368    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.3832   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.2344   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    0.1714    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  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 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520567

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007F17700000008

>  <PUBCHEM_MMFF94_ENERGY>
28.4814

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342738516234058224
12346645 44 18335701676376132976
12932764 1 17060326410205207934
13024252 1 11602811419878434039
13380535 76 18410575106539251350
14144814 61 18409729534688944312
14325111 11 18410856512479727252
15669948 3 18271517684524765822
15775835 57 18409735045147971728
16945 1 18342448279122857803
20510252 161 18201443545144299081
20871998 184 18130231574453853927
21501502 16 18338796697880293424
22445834 79 18042678416995698282
23402539 116 18271517680377160533
23402655 69 18198044908439541197
23463225 33 18336261219893162842
23552423 10 18118682359865023524
2748010 2 17981332196674011479
3312278 4 18261957469554834107
369184 2 18040431075194197731
53812653 8 18412263925949258515
7364860 26 18341332193860235062

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.92
1.83
0.69
2.26
0.33
0.05
1.25
0.05
-0.4
0.13
0.17
-0.08
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.077

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
