8554
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.1518    0.6119   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    1.4766   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    0.4605    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.8920    0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.7759    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.3135    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -2.1400   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -1.2153   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -3.0418   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -2.5793   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.1408    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.1051    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    1.5190   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.8600   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -2.5125   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.8873   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -4.1041   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -3.2821   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    2.4175   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    1.0300   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.8068   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    3.1390    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    3.4830   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    3.0068   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8554

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000216A00000002

>  <PUBCHEM_MMFF94_ENERGY>
47.5926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409165502198036220
11206711 2 17764871685852606268
12423570 1 11378695705536399115
12759256 9 18267590108673087410
13380536 55 18192136303742703462
14614273 12 18049723219648311925
14648413 74 18262236608317112561
14817 1 10111088966199478969
15490181 7 18264214780011857646
16945 1 18266748973714323338
17134986 127 18335418010380987628
17775402 16 18048045073121129326
193761 8 18339079418577446018
20711985 344 17473811205367643386
21524375 3 18116138038419086445
2334 1 18268151048893004962
23402539 116 17262156338255323078
23526113 38 17754175280577166579
23557571 272 16827579903643009844
241688 4 17329991296293439634
2748010 2 18339652238402279530
3071541 158 18118402847735820588
5255222 1 17980767352233759250
81228 2 17257660443693565632
84936 182 18130211697303341441
90316 7 16394330549193832313

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
3.64
3.57
0.87
0.85
4.44
-0.09
-2.73
0.76
0.27
0.41
0.48
-0.13
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.818

>  <PUBCHEM_SHAPE_VOLUME>
150.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
