69742962
  -OEChem-04262418363D

 32 34  0     0  0  0  0  0  0999 V2000
    0.8271    1.8938   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -2.4345   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.7075   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -0.5859    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.6283   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.2389    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    1.2569   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.0560    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.7953    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    0.6682   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    3.0908   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -0.5827    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -1.7691    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.5488    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.3572    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.3618   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    0.0894    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.0848   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.3104    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -2.7573    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    1.6034   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    3.2938    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    3.2905   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    3.7438   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -2.7029    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.5543    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.5251    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.5332   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -2.6532   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    0.2652    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.2571   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    0.6583    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69742962

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.3
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.48
30 0.15
31 0.15
32 0.15
4 0.03
5 0.12
6 -0.01
7 0.62
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
5 3 4 5 6 7 rings
6 12 15 16 17 18 19 rings
6 4 5 9 10 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0428317200000001

> <PUBCHEM_MMFF94_ENERGY>
69.8379

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260829332228408535
10319926 262 18197476486417794546
10498660 4 18410292484526516012
10646746 165 18341609270631841256
10906281 52 18337405876518032625
11132069 177 18411982459562514923
12107183 9 17540521428200102186
12173636 292 18122904218613352813
12236239 1 17749106691118906986
12390115 104 17985842427889785865
12403814 3 17458060448334486413
12553582 1 18409451401481684963
13140716 1 18338238296782522553
13224815 77 18411138004789268418
13862211 1 18410569630503564551
14081887 123 18342447115276417721
14178342 30 18265890259602207496
14739800 52 18264199396362806384
14790565 3 18339095804220818561
15196674 1 18410856538302187590
15536298 74 18270962482639611856
16945 1 18410573946913606789
17349148 13 17822010900098476754
17492 89 18189331281982415162
17804303 29 18341893026004168609
19141452 34 17775287218122431831
200 152 16298380262593958998
20028762 73 17913776286951887199
20510252 161 18271807873995375481
20715895 44 17390207244959324941
21033648 29 17060328613639527971
21267235 1 18338525235074035163
2297311 6 18341906194236572750
2334 1 18122343751208478793
23402539 116 18412538843001791750
23557571 272 18201164260832978796
23559900 14 18269559351679561022
2748010 2 18194957663796735745
296302 2 16660366999607466918
34934 24 18337946806132169667
4340502 62 16371017239758112753
43471831 8 18335416820796645034
474 4 16951982862967798780
5104073 3 18340207375620377227
7097593 13 17537700111117166450
7364860 26 18055072322364555121
7495541 125 17096379491317371259
77492 1 17676207953363338982
81228 2 18337687303896896249

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
8.74
2.24
0.92
2.9
1.04
0
-0.99
0.01
-2.15
-0.01
1.11
-0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.089

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$