11815386
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.0931    1.3239   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.9069    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -0.2843    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.3419    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.0057   -0.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4031    1.1217    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -1.3131   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.0570    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3620   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.4989    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -1.3437    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.3493    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.6677   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.2448    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.2982   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.9024    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -1.1065   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -1.3123   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.3211   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.9319   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -1.5911   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -2.1599    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -1.2821    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  6  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11815386

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
20 0.4
5 0.34
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00B449DA00000002

>  <PUBCHEM_MMFF94_ENERGY>
12.0229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187634864351942641
12897270 3 18260824891068700670
12932764 1 17894627011393250675
14325111 11 18342457053683008314
15310529 11 17775564273134202114
23235687 12 18411130312523881850
23552423 10 18408604747004817762
29004967 10 16588023506707928745
3248919 1 18272640242867651379
5084963 1 18341889671418315650

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.23
1.4
0.84
0.6
0.07
0.02
0.69
0.02
-0.14
-0.21
-0.12
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.183

>  <PUBCHEM_SHAPE_VOLUME>
110.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
