76652
  -OEChem-06191311513D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.5312    1.6863   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1095   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.6400    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9073   -0.7571   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.3579   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    0.7845    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    0.9623   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.3203    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.3305   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.9521    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.3733    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -1.2923    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.7903   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.1467   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    0.7912    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.1634    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.4970   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -1.0383    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.7154   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.3543    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.3621   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -1.6972    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.6601    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.5602    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76652

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
2
6
4
3
11
9
12
7
13
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
17 0.36
18 0.36
19 0.15
2 -0.99
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
3 0.27
4 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00012B6C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18334866021262992852
12932764 1 18336841809229581633
14144814 61 18410011039582791410
14325111 11 18411982468331830064
15775835 57 18272380796820588537
16945 1 18336835310954703246
17834069 15 18263362499417684232
19973954 147 18411423886307466225
20653091 64 18187645825451249842
21028194 46 18059859484343392818
29004967 10 17603584132132640290
3248919 1 17240490225068970846
5084963 1 18272091620919815890
8030462 33 18334584576203184871

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.91
1.57
0.83
0.99
0.26
-0.02
0.16
-0.76
0.17
0.03
0.1
0.01
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.058

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$