28500
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.0732   -1.1781    0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.8834   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.5937    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    0.2181    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.5902   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.0299    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.5538    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    1.8072    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.7029    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -0.6364   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.7942   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.5799   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    0.4142   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.1077    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.4063    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.2677    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    2.7500    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -1.5757   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    2.7326   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.5904   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    0.0902   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -0.3266   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.3679   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  3  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28500

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 -0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.03
4 0.05
5 0.09
6 -0.29
7 0.14
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 4 5 9 rings
6 3 5 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00006F5400000001

>  <PUBCHEM_MMFF94_ENERGY>
29.6128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410013212762357774
10219947 1 18335141968479682289
10967382 1 18410858745799255304
10980938 120 18338235964209170073
11471102 20 18410290268508014053
13380535 76 18410856585488935562
13380536 305 18411143536696615636
14251717 144 18411695457226586605
14325111 11 18410858788986584441
14897335 6 18340483482077786592
14911166 2 18411992351431458132
14993402 34 18410298008044323748
15442244 35 17692254032638394009
16945 1 18338525131371977176
18186145 218 18341900692373176781
19021347 11 18339079289717377475
193761 8 17762903564265483864
20645476 183 17824000006985556134
20645477 70 18269551646740106711
21040471 1 18339367490871356032
21499 59 18410008870845918133
21501502 16 18194401323734692508
21524375 3 18408321111617105930
21639500 275 18337941338280106021
2334 1 18194687187745863137
23402539 116 18201431476286288060
23402655 69 18342452613267482469
23559900 14 18199485419106858180
25 1 18408323263601469053
257057 1 17326323334024911843
2748010 2 18265908019101727850
3060560 45 18410851045028402079
3071541 37 18334582295575641543
528886 8 18411135853026464560
53812653 166 18341331171330717888
7364860 26 18269558230218349175
81228 2 17617090747505791131
81539 233 18186801353055106855

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.4
2.15
0.71
4.3
1.17
-0.05
-2.06
-0.9
-1
0.04
0.33
-0.07
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.963

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
