132317587
  -OEChem-06192423303D

 26 27  0     0  0  0  0  0  0999 V2000
    2.0149    1.7519    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    1.0591   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.5056   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.6274    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.7796   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.4286    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -0.7694    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7713   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.4492   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.9756   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    0.6478    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.3194   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.0628   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.1097    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    0.7970    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    1.4162   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -2.9350    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -2.9239   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -1.7063   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.5842   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.5553   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -0.5547    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -1.1683    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868    0.4737    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619    1.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
6
3
8
2
7
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 -0.15
12 0.44
13 0.62
14 0.28
15 -0.14
16 -0.3
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.37
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 -0.55
6 0.04
7 0.23
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 3 acceptor
1 5 donor
5 1 4 6 7 12 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E3019300000001

> <PUBCHEM_MMFF94_ENERGY>
38.665

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335425681150048628
11401426 45 18201718474759349978
11471102 20 18411699867941845103
12236239 1 17846779598637360021
12644460 14 18187363186369928770
13380535 76 18410295825916269538
13533116 47 17560520608670629606
14251764 18 18333725849875949994
14911166 2 18343024406383998996
15099037 51 18411420635301923492
15196674 1 18338516322716033701
17834072 8 18343027688097677078
187816 3 17561367291887980506
200 152 17561365088622504937
20645477 70 17917437462902587686
21267235 1 18410864260526713802
212847 35 18408605885635361900
21524375 3 18410294730810248911
21709351 56 18336258029196543213
231179 274 17967808328011102919
23402539 116 18201432610262844077
23402655 69 18272083864921061829
23536379 177 15841558452666540332
23559900 14 18130506444546206272
25 1 18410852165888460199
293599 30 18411419522483387542
335352 9 18410856577621427990
351380 180 18411980282225280809
3545911 37 18410294714041563523
366044 4 18410574002342214210
4047638 21 18408888429631485938
4072396 5 18338223900147286754
42630746 31 18343021056273059182
4325135 7 18342172298432887391
4340502 62 16660364774909210954
474 4 18335142011846015233
474229 33 18410293618592943891
4990 188 17846505836999972175
5104073 3 18262795310806276856
58051976 378 18342177756681926333
59755656 215 18411140199317096990
6430166 295 18409445912455419364
69090 78 18271804652827828111
7364860 26 18269557147834096542
83771 10 9295292737658762067
9999458 23 17821729468356080876

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
11
1.75
0.6
4.5
0.4
0
-4
0
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.54

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
