8256816
  -OEChem-04192403583D

 44 47  0     0  0  0  0  0  0999 V2000
    0.2714   -0.7783    2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -3.4719   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -0.1556   -1.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.4389    1.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.5916   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -1.7198   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.2865    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    2.3864    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.9492   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.0926    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.3957   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -2.2895   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.8154   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.4028   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    3.7415    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.8967   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    4.6757    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    4.2541   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.2569   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.7863    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -1.2560    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.7477   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -0.6901   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -1.2196    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.6715    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.4210    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.0872   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    0.2506   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.7586    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.4529   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    4.0776    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    2.5829   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    5.7318    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    4.9825   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -1.2683   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -2.2124    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.7770    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.8702   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -1.2056    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -0.2315    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -0.2938    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.6108   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    0.9009   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -0.2530   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 26  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256816

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
18
12
32
15
26
7
27
6
10
23
19
4
29
13
17
11
31
3
24
9
25
20
8
14
30
2
22
5
16
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.63
11 -0.18
12 0.47
13 0.03
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.37
3 -0.53
30 0.15
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 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
5 -0.63
6 0.03
7 0.44
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 13 19 20 23 24 25 rings
6 14 21 22 26 27 28 rings
6 4 5 7 8 9 10 rings
6 8 9 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
007DFD3000000001

> <PUBCHEM_MMFF94_ENERGY>
95.6956

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18272098219530460307
10764073 3 14474747774261372624
10871710 139 18121535472850035772
10930396 42 17978472569247167728
11578080 2 17558532639263653842
11582403 64 15507713513797820365
12553582 1 18412554218483577271
12788726 201 18262232227561130266
13004483 165 18410294666343593618
133893 2 17691388025186194558
13681431 1 18268718375138467529
13911987 19 18263379121210490158
14251757 17 16660651820253113340
14363568 33 18191313886483777169
14955137 171 18196115418986039162
15210252 30 18407758148821312404
15840311 113 17702970096369109531
1601671 61 18413393145940128763
17357779 13 18272643541624080727
1813 80 18343027721692589002
18365409 1 16629110169469863039
18769570 83 18334010571262419433
18785283 64 17976557309764147931
20567600 347 8862673412252683849
20600515 1 17986409960414419782
20715895 44 17751065934439170359
21285901 2 18129938975385070991
21304303 282 17608626346033516352
21304303 64 18337121166803479993
21330990 113 18343302543928599384
21641784 216 18337124371065510748
23419403 2 17559932429372514808
23558518 356 17832419800263401559
23559900 14 17387128879222267079
3493558 16 17675926469232517309
350125 39 18126015871201586798
469060 322 18337969916871051120
7164475 11 18266457594975772246
7495541 125 17969795261693015235
81228 2 18192162502905935426
9981440 41 17266044933210819546

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
7.9
4.79
1.78
0.35
7.1
0.33
-5.15
-1.55
-0.41
-0.45
-0.42
0.28
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.827

> <PUBCHEM_SHAPE_VOLUME>
288.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$