6828
  -OEChem-04192423553D

 40 41  0     0  0  0  0  0  0999 V2000
    3.1851   -0.0030   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    1.1405   -0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.1428    0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.0019   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    2.0969   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -2.1003    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    1.3615    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.3612   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    3.1885   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -3.1939    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    0.8926    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.8924   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    2.0283   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -2.0258    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.1060    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.1033   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    2.2418    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -2.2368   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    1.7806    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -1.7755   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.5394   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    2.5217   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -1.5441    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -2.5231    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    3.7826    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    2.7733   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.8616   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -3.7868   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.7808    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -3.8677    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    0.4410    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -0.4425   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    2.3740   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -2.3713    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    0.7631    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.7602   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.7594   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -2.7525    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.9482    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.9411   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6828

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.15
3 -0.48
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.69
40 0.15
5 0.3
6 0.3
7 0.12
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 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>
1

> <PUBCHEM_CONFORMER_ID>
00001AAC00000002

> <PUBCHEM_MMFF94_ENERGY>
100.2684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17985845945340763637
10863032 1 18189336779924623105
12035759 4 18410291440791337084
12293681 160 17910957173027865985
12423570 1 11783094080703435088
13027679 85 16825605188963842765
13140716 1 18337965583465846768
13172582 1 17837488548872398858
14617773 55 18200040688524103788
14817 1 14439138956419036365
15309172 13 17335049066998241970
15881359 60 17688290314351855859
16945 1 18335139790920447366
20600515 1 17251960261740871755
21330990 113 13868992196983334369
23419403 2 16686743145375525568
23558518 356 18266755751584264012
23559900 14 17329716934553912756
2748010 2 16322861649269917366
3060560 45 17909846335513035413
353137 74 18050006893712003972
394222 165 17244395806588526472
5845 1 13731172262721942519
6992083 37 18052811455869314850
81228 2 17979321232419210291

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
3.9
3.9
1.73
1.11
0.82
0
-0.26
1.11
0.84
-1.11
-0.73
-0.21
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.457

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$