56674545
  -OEChem-04252400483D

 37 41  0     1  0  0  0  0  0999 V2000
   -1.3107    2.2758    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    3.0515   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -3.3410   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.8642   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -0.4164    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.8054    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -0.4476    0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8627    0.5427   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0837   -0.4208    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    1.9392   -0.2296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6147   -1.8075    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.6697   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.2898   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.9335   -0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    0.6668   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.0627   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -2.1885   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.3227   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -1.3671    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.9876   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.3150    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    0.9679    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.3056    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.3018   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.7207   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -1.9684    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -2.0271   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -3.5583    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -2.9901   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    2.0419   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.6240   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    2.3587   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -2.3850    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.3467    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    3.0465   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    1.2488    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    1.0804   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56674545

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.28
11 0.14
12 0.3
13 -0.14
14 0.42
15 -0.29
16 0.09
17 0.54
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 0.56
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.36
5 -0.36
6 -0.66
7 0.44
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0360C8F100000001

> <PUBCHEM_MMFF94_ENERGY>
60.4419

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.296

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269253799738454408
10411042 1 17689436409206395950
10493431 412 18340213973439430889
10608611 8 18410572877181913556
10616163 171 18409167718375001342
10646746 165 18410012126541794268
10759866 29 18187086170070060330
10863032 1 18336543832898855474
10948715 1 18337106757314614055
10967382 1 18265896865261564255
11370993 70 18337666421401990509
11680986 33 18193845838213184407
12107183 9 17973432214392403810
12173636 292 18410851083635680348
12390115 104 18341911687748151152
12403259 226 18197775716082372345
12403259 415 18201438116775167784
12403260 363 18409440418786033598
13027679 85 18270118053999867161
13140716 1 18191305983348131987
138480 1 17257369640079997495
14223421 5 18410862018596282191
14420673 8 18191300469533874890
14790565 3 18052544275019305249
15042514 8 18120660385579158827
15196674 1 18409166632154281934
15442244 35 18336261237468865858
16087824 20 18411134767634446623
16752209 62 18338506534316774070
16945 1 18339651014484345255
17492 89 18407759231317244410
19591789 44 18267303312258140730
200 152 18272643576094569701
20510252 161 18342180002548915048
20715895 44 18190732038642865085
21267235 1 18264216966039792306
22182313 1 18268728154847981959
2334 1 18194687188068012743
23366157 5 17897170117802299602
23402539 116 18199183073886822583
23557571 272 18342468079133154166
23558518 356 18259992556508592699
23559900 14 18198339568512097854
238 59 17177955295466104989
2748010 2 18338246967889190743
283562 15 18337951294077841963
3091708 16 9268684543339762395
335352 9 18121497951693906582
350125 39 18337677511012979368
4214541 1 18408885135734565220
4340502 62 18266464205226028173
474 4 18195807362540928177
5104073 3 18408319986842194336
7097593 13 17607788527006088834
7364860 26 18052256189586038462
9709674 26 18341615884475470902
9981440 41 18408880711659970123

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
7.95
3.25
0.7
6.45
0.52
-0.04
-2.54
-0.44
-2.52
0.05
-0.16
-0.12
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.864

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$