5281701
  -OEChem-09042102143D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.5055   -0.7404    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.8451   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    2.9183   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -2.8382    0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -2.5245   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    1.8867    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -0.5535    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.6071   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.3948   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.6132    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.1463   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.8149   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.6250   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.6774   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.7734    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.1407    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.0843   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -1.7076    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.4848    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -1.3189   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.9062    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -0.3236    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.5088   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -2.7271    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    2.0994    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.8711   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -0.4322    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.5799   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -2.6101    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -2.5125   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.6671    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    0.2452    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  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  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281701

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.47
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.08
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 16 17 20 21 22 rings
6 8 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
195

> <PUBCHEM_CONFORMER_ID>
005097A500000001

> <PUBCHEM_MMFF94_ENERGY>
65.1895

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270104826070334352
10319926 262 18338217290398113178
10411042 1 18191871339448810867
105312 117 17460017501970690133
10616163 171 18410013212947389743
10835480 77 18412535526812798457
11370993 144 18058742303404771217
11405975 8 18341333284185361890
11552529 35 17631730607633631823
12107183 9 17613146374332359192
12236239 1 17167864141012986364
12507560 40 18342175591612227068
13544653 18 18340772640845643033
13583140 156 17988916794953605020
14341114 176 18411985749840156400
14866123 147 17191798078108477402
15042514 8 18335147488461996209
15196674 1 18410855477308030984
15352361 1 18337111271504830539
15961568 22 17967816115368047436
17349148 13 16443061686436800176
17492 89 18410012122178969658
17844677 252 18412833498811179472
1813 80 17386007294849728477
19141452 34 18343305898852211391
200 152 17632571626358915557
20510252 161 18341048532381206649
20645477 70 17917712362357961206
21033648 29 17845920888324443752
21065198 57 18340487772718343380
21065199 12 18413670223001729418
21065201 7 18260544498402500378
21267235 1 18334864947937958651
22122407 14 16415207805783784091
221490 88 18341897359979539574
2297311 6 18410866468298270164
23402539 116 18333445452113156295
23557571 272 18409171025499559414
23559900 14 18411979127042517556
239999 70 18202289104700125718
26918003 58 18343862195405159320
335352 9 18408323272851079341
350125 39 18412265052048601476
3545911 37 18411138013426766756
4073 2 18334299773006900954
4214541 1 18410856533901842217
5104073 3 18413107247178297826
5283173 99 18261101938145450925
67856867 119 18114750442472017516
77779 3 18412263930376075136
9709674 26 18411702062664975646

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.77
2.62
0.72
5.01
0.09
-0.01
3.08
-0.95
-1.62
0.14
0.24
0.01
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.454

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$