61400
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.3091    1.6699    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.8578    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.5834    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.6857    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.3587    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.7469    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.7913    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -1.6277   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.1879   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.3679   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7593   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.9003   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    1.7448    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -2.7828   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.5004   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.0378    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    2.1924   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.0653   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    3.4380   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -1.7659   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.1658   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.2926   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    0.9090   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.7814   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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 12  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 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61400

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
6
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 0.28
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.36
23 0.15
24 0.15
3 0.08
4 0.08
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
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>
0000EFD800000004

>  <PUBCHEM_MMFF94_ENERGY>
55.1925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18412544305709477820
12423570 1 8309964494700033473
12897270 3 18411698807063849910
13380535 21 18198354948093327881
13380535 76 18193833747679435322
13380536 55 18119241770833932149
14325111 11 18411141303651088952
14614273 12 18335420114956907077
16945 1 18411135874406472402
193761 8 18123190099820060602
21040471 1 18051131393474936128
21501502 16 18266455408351822978
2334 1 17619628420379634178
23402539 116 18341322383795910390
23402655 69 18269540673293948309
23552423 10 18192995919898646050
23559900 14 18057893442733862662
2748010 2 18268718199203213414
353137 74 18335699450923658203
5084963 1 18131354119943388650
528886 8 18341046419040915131
53812653 8 18409165523894561538

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.89
2.08
0.77
2.35
0.66
-0.06
0.62
-1.23
-1.02
-0.14
-0.19
0.07
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.05

>  <PUBCHEM_SHAPE_VOLUME>
137.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
