5281811
  -OEChem-06042102443D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.5304    2.2877    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -1.3525   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.2698   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.6605   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    1.3523   -0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.6724    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.0158   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.3473    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.5754   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.4760   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.9292   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.2483    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.4691   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    1.8050    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    1.8450    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    0.8950   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -0.0362    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.2222   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -0.3453    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.0871   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450   -0.3709    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.8937    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    2.8673    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    2.6901    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -0.0213    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    0.4404   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -0.5656    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -0.1037   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -2.4715   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    0.5976   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -2.5511    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -1.0979    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -2.4830    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169   -0.6439   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.08
12 0.03
13 0.08
14 -0.15
15 -0.07
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 15 rings
6 12 17 18 19 20 21 rings
6 7 8 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0050981300000001

> <PUBCHEM_MMFF94_ENERGY>
79.0316

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17774705534264989978
10062212 137 18335135410296554559
11045977 3 17988633108343264784
11046707 91 18408603669115687057
11315181 36 18259704514468604316
11646440 116 17988651796162564849
11963148 33 18336823194990475515
12107183 9 17321532792280663880
12236239 1 17967251992776783284
12403259 415 17918269870492742864
12403814 3 17603866659313431709
13140716 1 18268992153913670161
13288520 33 18411419513919891733
13675066 3 17917989507501091864
13862211 1 18340484560267747247
14386348 63 17775568637359051710
15042514 8 18268429229925932863
15196674 1 18411418453163573105
15788980 27 17822293465938819188
17138139 8 17315066894762503619
17349148 13 18259708903819581910
17804303 29 18341893012987540721
17844677 252 18343304790307583160
1813 80 17531250526453721854
18681886 176 18334858338394590712
19141452 34 17561082561416146311
200 152 16588023485676333828
20028762 73 17987234624301198479
20645477 70 14779537938869374544
21033648 29 16988266608448511040
21267235 1 18409735092572031475
22182313 1 18058745610703727743
2297311 6 18343309154257820444
23175994 123 17132113541594507009
23402539 116 18342451538944974589
23522609 53 18047789076318322773
23557571 272 18202287991860191788
23559900 14 18272371980038836668
23569914 152 12762427799200334035
26918003 58 16630524038227324242
3004659 81 18259988176200782316
335352 9 18411416207549740493
34797466 226 17917162701613966212
4214541 1 18411136935136728876
465052 167 18336273456155061123
5104073 3 18340209686713793497
5385378 56 18126857001933487683
542803 24 17748828510144657716
559249 180 18334290942184822891
59755656 215 18342460288395263030
67856867 119 18262240044861240132
8863177 126 17753341056316267131

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.67
1.93
0.93
6.98
0.13
0.07
-3.8
0.87
-2.59
0.09
0.89
-0.12
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.782

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
