20400541
  -OEChem-04262408383D

 44 44  0     0  0  0  0  0  0999 V2000
   -0.9953   -0.1977   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.0935    2.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.0021   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.2435   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0636    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.2760   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.0263   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.6058   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    0.1559    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.6183   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.1257   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.0473    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    3.7266   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.2946    2.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -3.7809   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.0214    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.1514   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -0.0780    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.1357   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    1.2711   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.9485    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.8011    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.3104   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -1.2119   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    2.6204   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    2.8129    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.0225    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.7383    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -2.7602   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.6534    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.1221    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    4.6910   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    3.5801   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    3.7747   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.5651    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.3525    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.2024    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -3.6957   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -4.7294   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -3.8155   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -0.2283   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.0984    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.2616   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.1583    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20400541

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
11
15
16
5
6
8
3
9
4
12
7
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
11 0.08
12 -0.15
16 0.08
17 -0.15
18 -0.15
2 -0.53
3 0.14
31 0.15
41 0.15
42 0.15
43 0.45
44 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 2 donor
5 3 4 5 8 9 hydrophobe
5 3 4 6 8 10 hydrophobe
5 3 5 6 9 10 hydrophobe
6 7 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0137499D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5251

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18042393656105457084
11578080 2 17842831132086567848
12326174 3 18114473330680431900
12423570 1 13683190966670209013
12507560 18 17097747129053258173
12759256 9 18335139833859824324
13134695 92 17895735396629598100
13965767 371 17057834844100862641
14178342 30 18343024410610907955
14943834 7 17543332213622612492
16945 1 18337968843250409639
17804303 29 16009016255457174153
20511035 2 17532079677994910908
20600515 1 17168698614308838308
21524375 3 17396162573127995844
22344851 262 18197186253375194725
229495 10 17268867396137620892
23175994 123 17822836615977136952
232386 152 16226045561382018003
23419403 2 17552071801812702256
2748010 2 18121214277482631951
31174 14 17604722212398306441
3250762 1 17619887488801871588
3286 77 17603855745943677613
430814 3 17836395973770176445
576247 118 17900003550302233655
5845 1 10915068309406070485
68419 9 17545593917572963940
6992083 37 18122315108129578208
81228 2 17755576040858104356
9999458 23 17703798007102541248

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
4.93
3.2
2.33
1.07
0.06
0.99
0.14
3.58
-2.92
-2.77
0.02
-0.25
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.124

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$