64850416
  -OEChem-04242423423D

 39 41  0     0  0  0  0  0  0999 V2000
    0.2105   -1.6858   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    1.0985   -1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.3060    0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    1.9825    0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    0.5298    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    2.0065    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    2.4932    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.3995    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    0.6822    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.9761   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.6313   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.4657    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.7918   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -1.8093   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.7634   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    0.2377   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -1.6640    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    0.3949   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -1.5069    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4773    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    2.1202   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    0.1859    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.3836    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    2.5854    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    2.2126    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    3.5888    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    2.2209   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.6487    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -2.5038   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.2798    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -2.7730   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -0.8981   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.4699    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.1697   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -2.1859    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.3559    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    2.7112   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.7007   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    2.8053   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64850416

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
40
17
10
26
36
22
25
41
47
44
33
13
37
9
27
14
15
18
45
30
39
42
3
34
24
28
12
11
29
21
31
32
19
16
4
43
1
23
20
38
5
35
8
48
46
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
28 0.4
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.87
5 0.3
7 0.37
8 0.12
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03DD89F000000006

> <PUBCHEM_MMFF94_ENERGY>
97.7748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410855469161214555
10759866 29 18262244416504191062
10906281 52 18272945907933616419
11132069 177 18131634456827677195
11578080 2 18118652557304059596
12107183 9 17545030512168751058
12236239 1 18408601457603149090
12403814 3 18261959548952072985
12553582 1 18202012040359129801
12788726 201 18271824414252315305
13009979 54 18266460910827363242
13134695 92 17095241402435696118
13140716 1 18130503154221131323
13224815 77 18273501156245843499
13583140 156 16915066566791872962
14251739 40 18040433261533108874
14790565 3 17769101138288199185
15375462 478 18411411787521795574
15848702 105 18264496263583758220
1601671 61 17918003767325212723
16945 1 17988933236547278777
17349148 13 18334575715954918898
17492 54 18194695983987001077
17492 89 18337391522121138595
1813 80 17897166828332007318
18186145 218 15719391745969515145
192875 21 18113338600547902832
200 152 18260544528356650947
20691752 17 18194379290446936779
20715895 44 17975125445167509701
21267235 1 18411987952826115363
23402539 116 18341320124759221999
23419403 2 18048557595911267244
23557571 272 17774728567035290184
23559900 14 17915744163334865926
2748010 2 17985533697155329961
312423 11 18262534627217710002
474 4 17677337246141644308
537710 114 18341617035674262501
633830 44 13623525783869756447
67856867 119 18261951959438879836
7097593 13 17975406919632381066
7164475 11 18337952277403345308
7471813 234 18339347669481078350
7495541 125 18265616666386428611
9981440 41 17393330227423391520

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.42
2.37
1.37
1.32
0.91
0.21
-2.14
0.43
0.18
0.13
-1.01
0.44
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.439

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$