5143
  -OEChem-04162407223D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.6163   -0.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.3702    1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.3733   -1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    2.8682    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.8846   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.6319    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    0.7092   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.6544   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.6693    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.0531   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.3292    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    0.0190   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.3151    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.7066    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.0885   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -2.1132    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.2582   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
3 -0.65
4 -0.57
5 -0.79
6 -0.01
7 0.09
8 0.72
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000141700000001

> <PUBCHEM_MMFF94_ENERGY>
20.9446

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18267867361723326217
11206711 2 18409733945831341276
12423570 1 18058455309110462626
12524768 44 18268996392629601279
16945 1 18266740169147164134
18185500 45 18269552895810783006
193761 8 18194682570946196162
19973954 147 18337395929030916194
20645476 183 17032792251213140310
20871998 184 18271529671751829335
21040471 1 17906171750673293280
2334 1 18338517559555851648
23552423 10 18333453127530950510
23559900 14 17622730813615263726
241688 4 18340762723460279648
2748010 2 18339077193783945084
5084963 1 17989201594530505770
81228 2 18336823091720395057

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
3.3
2.33
0.8
1.06
1.15
0
-0.93
0
-0.62
0
-0.4
-0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.691

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$