11434978
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.1098   -0.7909    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.2432    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.2787    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.2665    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.0941   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    1.4482    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.2522   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.1023    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.0848   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -0.2614   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.7591   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.4448    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -0.7516   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.8383    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.9408   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    0.1281    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.1201   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.4103   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11434978

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.5
11 0.15
12 0.15
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.04
4 0.09
5 -0.15
6 -0.15
7 0.18
8 -0.11
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00AE7BE200000007

>  <PUBCHEM_MMFF94_ENERGY>
15.8294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18059856164296581059
10219947 1 18272931622081138238
11062470 55 12895070721590251163
12032990 46 18334579018531444818
12932764 1 17385711517863991179
14252887 29 18201722812882527986
14325111 11 18410291453987312597
15477762 27 18410854378007588342
18186145 218 17749103383598541189
19422 9 18201720699673904183
20201158 50 18334295344547556331
20645477 70 18410847750999898263
20871998 22 18057328288713002238
21293036 1 17894355471097901934

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.17
1.19
0.73
3.74
0.19
0.03
-1.86
-0.05
-1.08
0.02
0.31
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.753

>  <PUBCHEM_SHAPE_VOLUME>
112.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
