6431144
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.1546    1.0452   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.5788    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    1.7889   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    0.6979   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -0.5910    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.7792    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.0576   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.2313    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.4046   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.9737    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.3985   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    2.7562   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    1.7103   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    1.1770    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    2.7982    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.4948    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.0309    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.2044    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.1811   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    1.4652   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9915    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.7024   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -1.4441   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431144

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.18
11 -0.3
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
3 0.14
4 0.17
5 0.34
7 0.17
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
6 1 2 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
006221A800000008

>  <PUBCHEM_MMFF94_ENERGY>
36.4358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18407760356492265028
12423570 1 8471090544838477502
12897270 3 18337667615418697142
13380535 21 18268442238948491670
14325111 11 18410013217611245324
14614273 12 18187354398729469973
15775835 57 18338525122792929936
16945 1 18338240482615089666
193761 8 18193272992517917522
20871998 184 18273220789639668751
21040471 1 18121499051052403696
21501502 16 18338232657306054106
23402539 116 18269262620646692510
23402655 69 18265313085407705117
23552423 10 18188209793212070170
241688 4 18408320012269281505
2748010 2 18337112237656090510
353137 74 18261663839984011039
5084963 1 18201442523020885370
6333449 129 18341610395364737548
68250623 7 18339924788331597062

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.22
1.98
0.74
1.92
0.31
-0.01
-0.04
-0.28
-1.26
0.05
-0.24
0.01
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.481

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
