28906
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.1853   -1.0283    0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    1.7415   -0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -0.3314    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.1078    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.3158    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.0290    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.0526    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    1.0447   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.6321   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.7874    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -0.1347   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.9670    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.5288    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.5498    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.8290   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    1.6674   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.8175   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -2.2158   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.2808   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    1.7550    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    2.8421   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.4002   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    0.3464   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.7323   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    0.6284    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  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
M  END
>  <PUBCHEM_COMPOUND_CID>
28906

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
10
6
2
4
12
7
11
9
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
16 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
6 0.17
7 0.14
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
6 1 2 3 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
000070EA0000000A

>  <PUBCHEM_MMFF94_ENERGY>
24.831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334294275084459871
12138202 97 18267018349910332997
12932764 1 18131070428932572602
14128692 85 18341615970247910630
14325111 11 18337112276642930056
16945 1 18120661493695856824
20871998 184 18271812289327068775
21040471 1 18048879597919548137
21501502 16 18410016563016547348
23552423 10 18187369852127282604
23559900 14 18198058085288317950
241688 4 18407758140289374017
2748010 2 18410289237494401316
5084963 1 18201159939747615506
6333449 129 18341047415356990712

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.85
1.9
0.71
2.87
0.44
-0.03
-1.5
-0.52
-1.31
-0.14
-0.21
-0.13
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.569

>  <PUBCHEM_SHAPE_VOLUME>
127.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
