18554
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.1277    0.9540    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -0.6448    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.3544    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4701   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.1487   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.2719   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.9956    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.8005    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.5783   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    0.6666   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.1776   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4037    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.2251   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -0.5312   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    1.9797    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18554

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
13 0.15
14 0.15
15 0.15
2 0.18
3 -0.04
5 -0.15
6 -0.15
7 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
5 1 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000487A00000004

>  <PUBCHEM_MMFF94_ENERGY>
0.3637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18412823612086471400
16714656 1 18342177782056175519
20096714 4 18335984147273553426
21040471 1 18268987587967619993
23552423 10 18263082128353440478
24536 1 18340194190223511558
29004967 10 15719396109519144328
369184 2 14923940180340587820
5460574 1 9439405730832113442

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.03
1.17
0.64
1.43
0.01
-0.01
0.31
-0.27
-0.23
0.01
0.04
-0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.388

>  <PUBCHEM_SHAPE_VOLUME>
83.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
