182249
  -OEChem-09042103083D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.3470   -0.5051   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.9163   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.9574    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.7408   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -3.8013    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    1.9229    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.6440   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.5990   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.6323   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -0.5398   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.8183   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    1.8584    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    2.1459   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    2.0215    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.7684   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.6944   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    1.7708    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.5823   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    3.0594    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -3.1449   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    2.8484    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    2.0603   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    3.1554   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.4559   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    3.0269    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.8486    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    1.3246    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.5118   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    2.8964    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    3.6032    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    3.6938   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -3.5276   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.4185   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -3.7024   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.08
11 0.09
12 0.47
15 0.08
16 0.47
17 -0.12
18 -0.14
19 0.14
2 -0.53
20 0.42
28 0.15
3 -0.57
32 0.06
33 0.45
34 0.45
4 -0.57
5 -0.57
6 0.14
7 -0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 13 14 hydrophobe
6 7 8 9 10 11 15 rings
6 8 9 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
266

> <PUBCHEM_CONFORMER_ID>
0002C7E900000001

> <PUBCHEM_MMFF94_ENERGY>
80.1021

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17623551453006071920
10411042 1 17257934793536270967
10967382 1 18411138051806925495
1100329 8 18339647716044069762
11578080 2 16042187207023514849
12553582 1 17547576972297553455
13140716 1 18411421683147583760
14178342 30 18341886355724675504
14420673 8 14299898681254544803
14790565 3 17908447774493652164
16945 1 18122626046154840276
18219364 16 18263930934287435881
193761 8 18411419543952968791
19591789 44 18410867541939951599
20510252 161 18126006215428809625
20739085 24 17902261093083273531
21501502 16 18412828005505712268
2334 1 18411419548496005340
23402539 116 17695060398228327863
23419403 2 15225067527138142049
23557571 272 17621615225212235404
23559900 14 18199759055709848134
238 59 17611988670108800725
2748010 2 18410858758874217228
335352 9 18339361993239377532
350125 39 18410300241258570952
589210 1 18339363066780676116
7364860 26 18195526991328244238
81228 2 17906180898679411808

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.8
4.46
0.8
0.09
1.98
0.05
-2.6
-0.03
-0.95
0.32
0.47
-0.25
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.727

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$