5351166
  -OEChem-04262405403D

 23 23  0     0  0  0  0  0  0999 V2000
    3.4930   -1.1776   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -0.5850   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    0.3255   -0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.2898   -0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    1.8694    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    1.2372    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -2.2289    0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.5234   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.1462    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.0370    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.1291   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -1.1485   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.2360    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.1293    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   -0.2051    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.6260    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -1.6994    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.0046    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.5366   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    0.4647   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    3.2792    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -3.1714    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.1330    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5351166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
7
16
12
20
8
21
15
11
14
19
18
17
22
5
9
13
6
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.27
11 0.27
12 0.63
13 0.6
14 0.36
2 -0.54
21 0.06
22 0.37
23 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.8
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 6 acceptor
1 7 donor
3 4 5 8 cation
3 5 6 13 cation
5 5 6 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0051A6FE00000002

> <PUBCHEM_MMFF94_ENERGY>
32.3999

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131633382753492015
11471102 20 18411132554349156421
12346645 6 18272929466086800396
12932764 1 18199758101519888469
14251717 144 18340480149125188247
14252887 29 18060424581991718734
15219456 202 18261675977709165779
15442244 35 18270401573180849505
161256 15 18411412900002896596
20201158 50 18334013865370823939
20279233 1 18114459054520369899
20645477 70 18343015601706544751
20708731 107 18262244429357678268
20715346 28 18114463482726506587
20871998 184 17699559256654642422
20871998 22 18129667374770210550
2748010 2 18268696243530986380
581208 293 18339916133887683789
7364860 26 18272647999821512360
81228 2 17908142071141668656
8809292 202 18186806876541428723

> <PUBCHEM_SHAPE_MULTIPOLES>
231.78
6.06
2.04
0.77
5.52
0.28
-0.13
-1.83
0.43
-1.71
-0.3
0.42
-0.11
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.389

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$