66654
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.6587    2.0992   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.4851    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.6374    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    0.0063    0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.2672   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.8882   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -1.4960    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.4136    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.8150   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.5691    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.1908   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.3522   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    2.8682    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.7344   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.7468   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -2.5264    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.5614   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.5264   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -1.2089   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -2.4443    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.2991    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    3.1950    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    3.7533    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.4453    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.4918   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    1.1664   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  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
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
7
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.42
12 0.06
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
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>
9

>  <PUBCHEM_CONFORMER_ID>
0001045E00000002

>  <PUBCHEM_MMFF94_ENERGY>
61.2388

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186514397694715522
10967382 1 18410009905901257803
10980938 120 18336545998037353651
12423570 1 11150328265638617142
13140716 1 18265334091607511259
13380535 76 17836637896334717496
13380536 305 18337396044620649293
13922767 16 18411410735381557929
14648413 74 18124036981592688304
14911166 2 18410299111761111863
14993402 34 18410300211082763951
16945 1 18410011039767453151
193761 8 17833551580001285378
20233049 118 18260548909286635556
20511035 2 18046070620604142823
20588541 1 18261396620051326015
20645476 183 17531825661002904430
21501502 16 18051125096973791229
2334 1 17976822313419692447
23402539 116 18271796926624735406
23402655 69 18265598902770782517
23463225 33 18187922824903564330
23559900 14 18339934779422098950
25 1 18333452019508503007
2748010 2 18047192135607877999
3060560 45 18060132107624797583
528886 8 18408884040153888475
53812653 166 18411130329666814921
63268167 104 18337112250888937723
7364860 26 18057329606893525844
81228 2 18197513822020326432

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.82
2.43
0.86
3.06
0.83
0.09
0.09
0.68
-0.7
-0.56
-0.6
0.07
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.713

>  <PUBCHEM_SHAPE_VOLUME>
152.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
