2788
  -OEChem-09272320583D

 18 19  0     0  0  0  0  0  0999 V2000
   -4.0284    0.4021   -0.0011 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -3.3240   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.3236   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.7479   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -0.6123    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.7388    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.0132    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.6405    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.0088    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.3374    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.1485   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    1.4380   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.9036    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.1391    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.0469   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    2.2895   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3482    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2788

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.08
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.18
3 -0.53
4 -0.62
6 0.31
7 0.08
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000AE400000001

> <PUBCHEM_MMFF94_ENERGY>
37.5459

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855443111959335
11132069 177 18343295994040078209
11471102 20 18410288078311920589
12423570 1 15970717787334190999
13140716 1 18410572928864056707
13380535 76 18409165506772831563
14251717 144 18411976949705030231
14325111 11 18410856598600658209
15309172 13 18411146848147926227
15442244 35 17692251833741557033
15775835 57 18409171038405696740
16945 1 18338797814709057255
18186145 218 18412826884803980957
193761 8 17834395618526688069
20510252 161 18272651220978646904
20645476 183 17896617260699699366
20645477 70 18265043653466797735
21501502 16 18194398025041469182
2334 1 18194683893780480963
23402539 116 18271232910949517638
23402655 69 18341037533650261893
23419403 2 15665264798531473865
23463225 33 18263077721769469618
23526114 1 17834678197341928303
23552423 10 18122065299588207175
23559900 14 18198913694387557772
241688 4 17257934788766361939
25 1 18335978688649727703
2748010 2 18265902526023386967
5084963 1 18131069307571282648
528886 8 18411414042295041571
53812653 166 18341890818095475497
7364860 26 18196652887035389903
81228 2 17760918945914615307

> <PUBCHEM_SHAPE_MULTIPOLES>
270.49
4.92
2.74
0.63
2.99
1.78
0
-1.73
0
-0.53
0
0.1
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.132

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$