23354392
  -OEChem-05092401263D

 27 29  0     0  0  0  0  0  0999 V2000
    1.8341   -2.7601    0.1993 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.3048    0.0462 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.5843   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.9159   -0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.7154    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.8643   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.4400    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.2584   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.0613    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    1.7054   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    1.1258   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.4953    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    0.0659    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -1.2437    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    0.4788    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.9019   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.1784    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2023   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.6621    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    2.8638   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    2.1432   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -2.0694    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.1309    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.3267   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    0.5979    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.8562   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.8961    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23354392

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.63
11 -0.15
12 0.19
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 5 6 7 8 10 rings
6 6 7 11 12 13 14 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01645C1800000001

> <PUBCHEM_MMFF94_ENERGY>
52.6001

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18114181951799475334
11471102 20 18335420196555900364
11578080 2 17772722001792449417
11806522 49 18409446994570841732
12107183 9 17552651253104341355
12236239 1 18059859489176300371
12251169 10 18202285801321395169
12553582 1 18410847767857584927
12670546 56 17775280586661005217
13140716 1 18192713569064670112
13167823 11 18202283619451881935
13544653 18 18259988154140357285
13583140 156 13830125088175100333
13760787 5 18260552263592835660
13862211 1 18408599271375176618
14251717 144 18410009965862196326
14252887 29 18130798836485641054
14386348 63 17603590742066340155
14576447 43 18270108145257367791
14787075 74 18341612659429785104
15196674 1 18337671914965640996
15375462 189 18343021090426601553
16945 1 18335701663085237628
17357779 13 18041265630648381709
1813 80 18187941555218902565
200 152 18412821395862007277
20281475 54 18343297041970088615
20645477 70 18187361086251953837
21267235 1 18411990169029038678
21421861 104 18043247929379449898
21641784 216 17895209770142667348
2255824 54 18266463281037672980
23175994 123 17676210191141897581
23402539 116 18334289859842332932
26918003 58 17822013120480290553
2748010 2 18193550061174492484
2871803 45 18334573516915721998
33824 294 18407477760830062578
34797466 226 16128102276855591136
34934 24 18337669703268577681
474229 33 18335982047546398034
5104073 3 18265890264266239168
602551 16 15625649630768970391
7495541 125 16515979171233959053
83771 10 18410854347858421077
9709674 26 18335427815859915362

> <PUBCHEM_SHAPE_MULTIPOLES>
360.63
9.8
2.01
0.82
1.09
0.15
-0.03
-2.28
-0.69
-0.73
0.17
0.79
-0.04
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.331

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$