6603912
  -OEChem-03252319463D

 42 45  0     1  0  0  0  0  0999 V2000
    3.8629   -0.7631    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.1805    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.4302    0.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2126   -0.1404   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1642    1.3488   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831   -1.9286    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.4490    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -1.0755   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0143    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.7187   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.8703   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.5416   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.9369    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.0113   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.5837    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3972   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.1864    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.7991   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.3075    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.3330    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.5715   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -2.1016    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -2.2112    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.3311    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.1111    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.9105   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.8647   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.8049   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.4643   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -3.9046    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -2.8136   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -3.1836   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -2.7654   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.4666    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    2.3903    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    1.9769    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -1.3423    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    2.1758   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.1543   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.7511    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.5243   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.8716    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
13 0.27
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.28
2 -0.9
3 0.14
36 0.36
37 0.15
38 0.15
39 0.15
5 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0064C48800000001

> <PUBCHEM_MMFF94_ENERGY>
57.6213

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.188

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17130425675450292141
10948715 1 17984141448751272577
11315181 36 18272362067470186178
11578080 2 18126557058297198217
12423570 1 16892816698877561643
12592029 89 18044376028842083017
12788726 201 18198920260690283613
13024252 1 15140682466675605721
141345 1 11269986913809736017
14142880 1 18337107852552737473
14289901 80 17846494868471091058
14617773 55 18264498445263646812
14817 1 16301517066373398889
15001771 113 18120373408922629351
15309172 13 18189903006621820464
15906896 17 18339941358737061019
16945 1 18272360988821484525
21339142 149 17917425402159172648
21452121 199 17689413297875969787
21524375 3 18264212400711024921
22112679 90 17623887864138142643
22802520 49 16883279973026165359
23402539 116 18343292670057118735
23419403 2 17555698313410307069
23557571 272 17988643042781721248
23559900 14 18200015365876916376
23728640 28 18335985289645332874
2748010 2 15596353817725146978
298252 57 17897706692334766989
427121 178 16623549771685047651
5706482 22 18339085878329013673
5845 1 16413811507425707211
69090 78 18261387802230246805
6992083 37 18261681393610347468
81228 2 17845670242876022115
90525 40 18334583416678319166

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
5.45
2.58
1.59
8.96
0.83
-0.26
1.04
0.12
-2.28
0.18
-0.83
-0.35
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.803

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$