6254293
  -OEChem-05072407383D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.1167   -1.6529    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -2.1810    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.6865   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    1.0861    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.6752    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.1410    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.6818    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.4205    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -1.3114    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    2.5680    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.5748    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -1.1551   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.1186   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.2462   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    0.5577   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -0.2270   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.3380    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.3569    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    2.8133    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.0453    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    3.0373   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    2.6496    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -2.2232   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    1.8445   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.3546   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -0.0724   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.0316   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    0.0817   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6254293

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.29
16 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 -0.17
5 0.03
6 -0.12
7 0.08
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 7 9 rings
6 5 7 11 12 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
005F6ED500000001

> <PUBCHEM_MMFF94_ENERGY>
45.6004

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410569617238283051
10980938 120 18409726227369149042
11132069 177 18411130359837217448
11458722 379 18410581669312186990
11471102 20 18338508733413772221
12011746 2 18410008840886499367
12032990 46 18343587356063289008
12119455 92 13912320213934049728
13140716 1 18049995885715696675
13221675 6 18411697716226520267
13380535 76 18334855030331101050
13862211 1 18411131454779740098
14115302 16 18187653564634190364
14144814 61 18411411796127437601
14576447 43 18199169854346757231
14911166 2 18410576218618854236
14993402 34 18260830418712683748
15196674 1 18410571743183803923
15536298 74 18200590431421610472
16945 1 18338506538606252419
1813 80 13901649432507656208
18186145 218 18343860021919917321
193761 8 17689714589894756544
200 152 17346600780866978861
20645476 183 17749395918274489490
20871999 31 18338528503459686724
21267235 1 18411707586003519603
21501502 16 18265612078722643683
21637258 2 16128651925315974022
2334 1 14734509028521457091
23402539 116 18413107239263693412
23402655 69 18339349778753301261
23463225 33 18335975355533605434
23493267 7 17821453469225283178
23559900 14 18342744036026572060
2748010 2 18267857290014266195
2871803 45 18410288116454864853
296302 2 14418136227102515996
3060560 45 17988921184700501238
3312278 4 18411139125780962145
4990 188 18059862744471334734
5104073 3 18337668616552013017
537710 114 18408041805841589756
53812653 166 18342166795704016416
57096353 35 18409724067158751015
7364860 26 18128815441995074192
8809292 202 18188491405727916027

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.46
2.03
0.77
0.79
0.32
-0.05
-0.83
-2.24
0.12
0.24
0.48
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.407

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$