5281254
  -OEChem-09042105123D

 29 31  0     0  0  0  0  0  0999 V2000
    0.4825    0.4013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -2.9871   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    2.6054    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    1.5673    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.7860   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.4684    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.9531   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -1.7823   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.9466   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.4448   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    1.6247    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.6529   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.4899    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.2172    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.3131    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2650   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.4365    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.4847   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    0.8355    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -2.5213   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.9257   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    2.6017    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    0.1290    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6182    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -0.5323   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.7034    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.7927   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.3340    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    1.7184    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.18
11 -0.15
12 0.03
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.53
5 0.09
6 0.08
7 0.09
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
005095E600000001

> <PUBCHEM_MMFF94_ENERGY>
56.6152

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410290337396029421
10411042 1 17690280409256668398
11089746 13 17917986174859820896
11471102 20 18411418384628524342
11543360 7 15554448556484141104
11796584 16 14404913457517728252
12236239 1 17775001255015276447
12403259 415 18335150824849868410
12730499 353 18335146367016998923
13583140 156 15864891257770946612
13675066 3 17822014219865440970
1420 369 8214148459993226688
14848178 96 18199744911528285760
15188451 53 14852171801348521897
15196674 1 18410855494493187910
15342168 16 18410295817758540133
15375358 24 18186802469857308707
1601671 61 18113622335020471996
17870717 6 14045745937206502301
1813 80 17483969176875704166
18186145 218 18340493347891868302
19784866 34 18412260670543396290
19784866 9 18410854343679498714
19862831 5 17418094321234684723
20157964 124 18339078182301422525
204376 136 18410013277308426698
20612939 158 18342461417760112774
20645477 56 18040436560410818727
20645477 70 18341612568755690438
21033648 29 17313094221042050117
22950370 63 8574444152934724904
231179 274 18260264140149025910
23402655 69 18201435913177025700
23559900 14 18341049632199049106
25 1 18410009948845961346
2838139 119 18047742699609614221
293599 30 18337676429424818004
335352 9 18410856556294661342
34797466 226 14764341690907705912
3545911 37 18409171000283773555
4072396 5 18337659829291992170
474 4 18412545418095418939
5104073 3 18260826029261428170
602551 16 16009043812025354899
633830 44 18342739637162364366
76465 3 9943541690929989004
8272917 22 18341895130237749246
9971528 1 17988360374089094710

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.24
2.14
0.92
4.77
0.27
0
-6.86
0.05
-2.24
0
1.13
-0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.067

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$