17131
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.1939    1.1791    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.1942   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.9558   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4363    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.4377    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    1.1443    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -1.6563   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.9592    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.1725   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.9189    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.5558   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.2306   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.7434   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.5182   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.7137    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    1.3403   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    2.1421    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.6094    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.4150    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17131

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 -0.14
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.15
3 0.03
4 0.08
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 9 11 12 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000042EB00000001

>  <PUBCHEM_MMFF94_ENERGY>
37.0951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853265447703584
11132069 177 18410849984461811784
12491281 212 18341906164034703761
12932764 1 17489020569262894546
13380535 21 18410867554803754478
13380535 76 18410570690954070914
13897977 150 18411133645244547165
14325111 11 18410575093311172192
14897335 6 18411694387505436183
15219456 202 18411706477907180038
15775835 57 18410859862475064368
16945 1 18266458904576618566
17844478 74 18187378661379539579
193761 8 16753250112642943751
20871998 184 18128542754579317647
21040471 1 18410855503310086246
21501502 16 18410568487620023810
23235685 24 18410568491941221964
23402539 116 18268137846311581239
23402655 69 18342444912601903141
23463225 33 18334570231582147778
23552423 10 18333732428990679590
23559900 14 18272656779668407044
2748010 2 18410580582279552030
528886 8 18411132550064621666
53812653 166 18343015623097017456
63268167 104 18412830157252406529
6333449 129 18340766039201347223
7364860 26 18270399374315849398

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.09
1.77
0.6
0.46
0.33
0
-1.86
0
-0.13
0
0.04
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.839

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
