131751404
  -OEChem-09042105173D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.1804    2.5211    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -1.0429   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -2.5933   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.7038    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    2.6221    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -2.6950   -0.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -1.7811   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.5638    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -0.6369   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.8245   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    0.7515    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    1.4026    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -1.4757   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.1686    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.2417   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.3839    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.6082   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    1.5351    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -1.0015   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.4570   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.9283    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    1.0248    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.4198    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.1719   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -2.6901   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    2.6173    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7814    1.2878    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.9319   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225    0.3737   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    2.9662    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -3.0410   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -2.7137   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.5418    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -2.1517    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -1.8769    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    2.7673   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.8057   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.3310   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.09
11 0.09
12 0.4
13 0.4
14 0.08
15 0.08
16 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.08
22 0.14
23 0.28
24 0.28
25 0.15
26 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.36
5 -0.57
6 -0.57
7 -0.53
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 8 10 14 16 17 19 rings
6 8 9 10 11 12 13 rings
6 9 11 15 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
180

> <PUBCHEM_CONFORMER_ID>
07DA5DEC00000001

> <PUBCHEM_MMFF94_ENERGY>
97.7675

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341332197748773639
10759866 29 18260553368121850732
10967382 1 18411982429518803887
11578080 2 13899421782741221561
12107183 9 17761208821604329072
12236239 1 18040715870164680496
12403260 363 18409724032899258570
12788726 201 17988937651457771928
13140716 1 18339641131558622249
13224815 77 18412266142157664481
13862211 1 18411694396259492191
14178342 30 17981318994144984344
14787075 74 18336827588798742387
14790565 3 18339368551280294492
15196674 1 18411138051806918917
15536298 74 18343021090336963046
16945 1 18124309660360098218
17349148 13 18333730208471280786
17492 89 18339361864238182907
1813 80 17240482515682069284
18681886 176 18413669124297177752
19591789 44 18411980269182103891
200 152 18131348635581303315
20028762 73 18201994456305130535
20510252 161 18272374182760908833
20715895 44 18047744906573827629
21267235 1 18411426089488798859
21421861 104 18043243552892158338
2334 1 18412262852492271111
23366157 5 18115030697551226510
23402539 116 18343292665598978279
23559900 14 18127408952148830518
2748010 2 18411982455584026367
3004659 81 18335422357541544308
335352 9 18339360768867704030
34797466 226 16271649013024517336
34934 24 18412542145398800647
350125 39 18409728444316013660
3680242 22 18265053526800130562
4214541 1 18411136896714209737
4409770 3 16384509097549728894
474 4 17532096166901978172
5104073 3 18411138051822776585
67856867 119 18335978749090863416
9709674 26 18411706456374711094

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
10.89
2.79
0.72
0.68
0.05
-0.01
0.72
-0.22
-0.64
0.14
-0.54
0.03
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.393

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$