441478
  -OEChem-05102418573D

 23 23  0     1  0  0  0  0  0999 V2000
    0.1982   -1.3365    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    2.2881    0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.1892   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.0151   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.4515    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.4880   -0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.4571    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.2233   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3944    1.0799    0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8565   -0.0656    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9377   -0.2043   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1688   -1.2825   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3223   -0.4861    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.5150   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.1089    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.1799    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.1831   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -1.2776   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.0879    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.1756   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.8079    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -2.3191    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    0.3221   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441478

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006BC8600000001

> <PUBCHEM_MMFF94_ENERGY>
25.6317

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.11

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8378649693344099087
14128692 85 18267308809979790548
14993402 34 18409449150401870397
16945 1 18412549807562388887
193761 8 18050849124119244557
20871998 184 18130792286539299479
21040471 1 18197222434037043644
21501502 16 18194403531311024431
2334 1 17979635963469481927
23402539 116 18199168629863976103
23463225 33 18191866717267129506
23552423 10 18118403083879874444
2748010 2 18124594446909555549
3312278 4 18336267958739009242
5084963 1 18059856116988637153
54338 74 18337099073438754017
66348 1 18411138064723508324
75552 356 18412545388246789106

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.93
2.29
0.69
1.1
0.19
0.02
-0.61
0.07
-0.73
0.19
0.05
0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.939

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$