71872
  -OEChem-05112410033D

 28 28  0     1  0  0  0  0  0999 V2000
    0.7326   -1.2854   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.2605    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.5469    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4612   -0.3649   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    1.6924   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -0.1327   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.3702    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    0.5663    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    1.1507    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -1.2111   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    1.3675    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.9942    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    0.2952    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.9439    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.1211   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    2.5101   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.3576   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -2.0984    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -1.0215    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -1.9426    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -0.0577    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.1125    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    1.2788   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    2.0091    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -2.2205   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    2.3710    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -1.8293    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    0.4640    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71872

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.81
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.33
4 0.42
6 0.09
7 0.27
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000118C000000002

> <PUBCHEM_MMFF94_ENERGY>
40.4986

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18130227051689624193
11132069 177 18343867731723531241
12162725 195 18409732884810979333
12251169 10 18407478872851733825
12382932 28 18272373027440936921
12696612 119 18335426759202748724
12932764 1 17822015298012852847
13380535 76 18272371958168257463
13581323 91 18186524297726175427
14144814 61 18335700520381084051
14325111 11 18343021081667939632
15219456 202 17988933214698012791
15375462 478 18410006650078807164
15669948 3 18200032979179068647
15775835 57 18130505318378213616
16945 1 18333731320841345791
17834069 15 18262512581187431456
17846911 113 18060137622483949073
200 152 18338220665999996119
20361792 2 15357698582544828703
20525323 117 18131066030933202943
20559304 39 18335988639894013948
20645464 45 16774081790839710647
21501502 16 18337960085865028893
21501925 9 18335419097207718395
22445834 79 18187361017200349907
230 275 16988847146424903544
23402539 116 18342727542898280111
23463225 33 18408887334372640469
23552423 10 18188213216274319597
23557571 272 16487256595133479145
2748010 2 17762910865984096517
3248919 1 18272939297609689309
369184 2 17967816063505691661
57812782 119 17530962488497840017
7364860 26 17916312623372677470

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.17
1.6
0.98
0.34
0.14
-0.09
0.25
1.88
0.08
-0.07
0.42
-0.12
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.473

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$