6803807
  -OEChem-05092402563D

 37 39  0     0  0  0  0  0  0999 V2000
    2.1317    0.8010   -2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -1.5507    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.9937    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -1.3539   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.4920   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9004   -0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.5016   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.2045    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.3150   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.8574    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193    1.2243   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.2201    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.4707   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.1837    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    1.2207   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    0.5064    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    0.4215    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    0.1515    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -1.6765   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.0824   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -1.9790   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.9723    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    2.8632    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.7670   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    1.7737   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.7680    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    0.7197    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.7765   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.5228    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.3184    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -2.3580   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -2.8753   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    2.5877   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    1.4971   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036    3.6339   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359    2.2741    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    3.3498    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  3  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6803807

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
11
15
16
5
9
8
10
2
17
13
14
3
4
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
14 -0.05
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 0.54
21 -0.14
22 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0067D15F00000001

> <PUBCHEM_MMFF94_ENERGY>
65.3539

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410864235838403737
10498660 4 17846503616681156681
10688039 33 15719663312709915094
10912923 1 18187078489993639770
12107183 9 17831008036049619466
12236239 1 18335417976337474194
12596602 18 18408323293555412336
12616971 3 17894633664371425948
12730499 353 15913335718969504798
13073987 5 18410856551620074003
13167372 99 18335420149596389096
14251764 18 18186523207321700229
14341114 176 15791733010002618508
14341114 328 18260264174588022018
14849402 71 17750805530994799444
15238133 3 18409172108248426220
15348495 7 15068633720217923813
15788980 27 14634864275526197066
16079462 125 17203323416356534232
17980427 23 18334860532595482597
19489759 90 18202282537188727663
200 152 17749379403655738198
20281389 69 18343864420050506273
20511986 3 18334846221448057353
21033648 29 15985097509508295099
21033650 10 18198088943947747316
21065198 48 18335134284952144395
21623969 137 16153425051908487418
221357 26 14189578516043787970
23081809 10 18334290985414012306
23557571 272 17703801348175698924
23559900 14 17703243822818798510
23569914 152 14686977583288028269
26918003 58 16298102111747920554
300161 21 18412543189392338651
312425 54 16009041553400604105
3472631 163 18272371975015973093
34797466 226 17345482650957154860
3633792 109 17604412051978863839
465052 167 14273449276586318296
5104073 3 17313386798514612648
542803 24 18408041831490119686
5758199 1 17968376849307467720
6327066 14 18267863883871201981
9849439 229 17697330512632487425

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
17.22
1.99
1.33
3.74
0.69
0.11
8.86
-2.38
4.22
0.01
-1.57
-0.01
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.692

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$