4086205
  -OEChem-06201306123D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.7655   -2.7982   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.3914    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.4360    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.7071   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.4301   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.4606   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.5101   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.8507   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    1.1123    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.2485   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.0627   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.2696   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.2189   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.7632    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -3.5372    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    2.5870    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    1.7141    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.6825   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -2.0618   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.1944   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.1379    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.0412   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.4399   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    2.2231   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.0393    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    2.2306    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -3.6583    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -3.0430    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -4.5274    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    2.2812   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    3.6622    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    2.0989    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4086205

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.3
13 0.69
15 0.28
16 0.28
17 0.15
18 0.37
19 0.15
2 -0.36
20 0.15
23 0.37
3 -0.57
4 -0.55
5 -0.73
6 0.12
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
003E59BD00000001

> <PUBCHEM_MMFF94_ENERGY>
67.3928

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618222144887168838
10608611 8 18271241720392035400
11357001 24 18190748724295177107
12173636 292 18410853274069059780
12390115 104 18271263645836273121
12500047 106 18413384345952734584
12532896 13 18410578348917644151
12644460 14 17831874443001985499
13380535 76 18413951689446963182
14123255 52 18266458715645777161
14178342 30 18263067977031916266
15042514 8 18192719058054700795
15442244 35 18410007707347422754
15475509 35 16230857969827735457
16945 1 18338521970471388567
1741750 31 18413388713639121088
17834072 32 18412547578564741104
204376 136 18338802204382165009
20510252 161 18343024414805213233
20645477 56 18411986857825622204
20645477 70 16773250530633149252
20671657 1 17907303148159406383
212916 134 18198320910799364968
21499 59 18266452118892431005
21524375 3 18270678658611007541
23402539 116 18270674393898562415
23419403 2 13180445760581603559
23557571 272 18200043957574698996
23558518 356 18334862744150536142
23559900 14 18130224849183596254
2748010 2 18267035976625148015
305870 269 18263925432270461595
3071541 12 17836087771338271415
3091708 16 9196626940791021235
4214541 1 18411981373611236652
43471831 8 18334856065708564531
5104073 3 18409727361752134376
54173680 148 18120938566362997402
559249 180 18339358575015407478
5939293 188 16970829187593339461
633830 44 18200029512892580141
7364860 26 17907579125546537511
81228 2 18122613109908432763
8809292 202 18265897045740192794
9709674 26 18342744061211028006

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.54
3.32
0.66
8.3
1.88
-0.04
-5.75
-0.13
-2.81
-0.62
-0.07
0.17
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.475

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$