20775106
  -OEChem-04172421573D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.9448    1.1310   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -0.5002    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -1.9018    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.2680   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.0508   -0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.2250    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -2.3560    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.3012    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.0126   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.6899   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -0.2808    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -3.7719    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.0828   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    2.4966   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.5261    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -1.0530   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    1.3518   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    1.9147    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    0.3488   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.9201   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.4848   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    0.4874   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    1.5002    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.2317   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255   -1.3588    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -3.9556    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -3.9870   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -4.4314    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.8117   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    3.5781   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    0.0735    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -2.0563   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    2.2447   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    2.5428    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869   -1.8158   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    2.4890   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -0.3066   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585    2.3126    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    1.5326    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20775106

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
9
4
3
8
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.11
20 -0.15
21 -0.15
22 -0.18
23 -0.3
24 0.15
25 0.15
29 0.4
3 -0.51
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.49
5 -0.46
6 0.45
7 0.39
8 0.12
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 6 7 9 rings
6 13 16 17 19 20 21 rings
6 8 10 11 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
013D00C200000001

> <PUBCHEM_MMFF94_ENERGY>
91.6967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259707804302829017
10411042 1 17834114530810314347
10835480 77 18201717397266449696
12107183 9 18263072224718162106
12236239 1 18040715857279869770
12788726 201 17774725251315471704
12838862 33 18336809944841456012
13402501 40 18413388722044854924
13533116 47 17846216597350520678
13785724 45 17616809938408247994
14251764 18 18260264157650596484
14790565 3 18410577241185496185
14933364 13 18411703175114330604
15131766 46 15432311583645611302
15183329 4 18343584014626407208
15927050 60 18410573980894764795
18608769 82 18339927129679701803
20281389 69 18333730200266695276
20554085 129 17845919772287496762
20621476 66 18411421713207099196
20645477 56 18409166627458342543
20681677 155 18335137618168474226
21033648 29 18341323461701106001
21150785 3 12175619603861719368
21236236 1 18412262874510965807
21279426 13 18268996384055367804
21421861 104 17750220440848424946
21756936 100 18412257359287446847
22950370 63 9223223057820071191
23035841 295 9655576313996657285
23402539 116 18343297072071562487
23559900 14 18201151156893183144
2838139 119 18341889710099693973
293599 30 18410575067857743163
300161 21 18342174479875184314
3004659 81 18337393743383387306
335352 9 18410576163428072278
3545911 37 18412265047510768180
4073 2 18114466764488125346
4214541 1 18410293657405892134
465052 167 10953748785200725424
5104073 3 18186799188697733978
59682541 35 18334587850076138297
5969126 39 18127404777789259575
59755656 215 18341620278933682182
59755656 520 18335134302026635575
6327066 14 18336823100927313445
6328613 192 18335426807144130572
636775 72 18342735247880647176
6669772 16 18059582343210919487
7226269 152 18131071519632869457
77188 2 17329149586253085239
9981440 41 18334021562664381883

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
18.17
2.81
0.61
14.46
1.99
0
-12.37
-0.64
-2.54
-0.07
0.09
-0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.695

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$