54683840
  -OEChem-05052408263D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.0724   -2.1225    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.5806   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.1618    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.2820   -0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.2523   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.0124   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.1285    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.4402   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.2705    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    1.4773   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.9514    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.1978   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.4032    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    0.4508    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    2.8558    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -1.4674   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -2.5707    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.2369   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676   -1.1759    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    2.2339   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    3.2866   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.6200   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -3.2915    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    3.1326    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    2.0752    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    3.7300    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -1.5915   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -3.5614    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.8042   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.7863   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.5338   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -1.9169    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -1.1687    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.8854    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -2.2023    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
4
15
14
10
12
6
2
9
11
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 0.05
12 -0.15
13 -0.15
14 0.62
16 -0.15
17 -0.15
18 0.3
2 -0.57
22 0.15
23 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
32 0.45
4 -0.48
5 -0.73
6 0.12
7 0.03
8 0.3
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 9 10 11 rings
6 6 7 12 13 16 17 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
034268C000000001

> <PUBCHEM_MMFF94_ENERGY>
47.7227

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194118517255459638
10967382 1 18409731798294945292
10989021 7 18411978027150951733
11471102 20 18408040710545834150
11680986 33 18263650726162235643
11806522 49 18409729530204222350
12236239 1 17988926661337307795
12403259 226 18335415708320337900
12553582 1 18265623091187796890
13140716 1 18337111293021638106
13862211 1 18335983052653628506
14251717 144 18410291419295310422
14576447 43 18341325665188159599
15042514 8 17617373983398344682
15196674 1 18337954484858292886
15536298 74 18343018921331135661
16945 1 18408609132503712320
17357779 13 18115294588715270933
18186145 218 17894342259994686357
200 152 18343579629928858927
20510252 161 17907860600955524722
20645477 70 18334852853146321375
21029758 11 18339357449258942956
21267235 1 18339370677357794774
21634736 98 18413385445053152863
221490 88 18262805184899653531
22182313 1 18048613786983880562
2255824 54 18411704304975351892
22959321 4 18411419510025837995
2334 1 18048886483131626358
23402539 116 18195240023399936286
23419403 2 14785391725073113354
23559900 14 18410849992745570456
2748010 2 18120105124012004654
3071541 37 18263085560100700164
3286 77 18335981991041754636
33824 294 18337668723752309504
42630746 31 18341044228507061877
5104073 3 18340485556457164779
58807428 26 18194382610847202976
7364860 26 18341330071929755720
84936 182 18130506460861230824

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
7.66
3.14
0.78
8.67
0.88
-0.03
-2.44
0.51
-3.19
-0.3
0.24
0.15
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.774

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$