14539884
-OEChem-03252301043D
42 45 0 1 0 0 0 0 0999 V2000
-3.7422 -1.2738 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 0.6418 -1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -0.7384 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 -2.7422 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 1.9392 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -0.6985 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1845 0.7146 -0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0649 1.6464 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 0.9502 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -0.4472 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 -0.7067 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -1.6536 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 1.7267 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 1.0876 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -1.1022 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -0.2974 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 1.5050 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 0.3608 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 0.1011 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 1.1585 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 -1.2109 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 -1.4630 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 0.9064 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9708 -0.4044 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 1.1452 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 1.9784 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 2.5317 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 -1.7250 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 -0.1168 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -0.3143 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.7806 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 -2.6559 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 -1.2955 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 2.8092 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -2.1814 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 0.2042 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 2.5211 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 2.1895 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -2.0593 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0400 -0.6009 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -2.7314 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2929 1.5833 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
24 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14539884
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
13 -0.15
15 -0.15
16 0.14
17 -0.15
18 0.09
19 0.05
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
3 -0.28
34 0.15
35 0.15
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.45
42 0.45
5 -0.53
6 0.28
7 0.28
8 0.14
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
3 6 11 12 hydrophobe
5 3 14 16 17 18 rings
6 1 6 7 8 9 10 rings
6 19 20 21 22 23 24 rings
6 9 10 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
5
> <PUBCHEM_CONFORMER_ID>
00DDDC6C00000002
> <PUBCHEM_MMFF94_ENERGY>
65.0188
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.953
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335976580369951120
10595046 47 18412546513792263624
10835480 77 18408878538311871124
10968037 39 18410294739326233109
11315181 36 18412263952473761225
11524674 6 16128657474804396879
11578080 2 16663447659733039847
12107183 9 17691691082705643456
12166972 35 18408327704476957484
12236239 1 18187082853859611032
12516196 113 18131349730534473328
13073987 5 18413673495840948008
13167823 11 18411135801692637154
13288520 33 18412545418881285405
13533116 47 18272933808968714634
13685833 64 18409452509588665163
13862211 1 18412825780834030751
14251732 16 18411982502797083032
14251764 18 18060142059401326651
14341114 176 18410580586806316008
14461889 52 18337105782963687106
14856354 85 15697999678263686861
15183329 4 18411982438335689250
15196674 1 18411419488371633992
15716309 27 18273216404673342027
15788980 27 18187087256164094725
17349148 13 17846785104479679809
17844677 252 18411989043863833536
1813 80 17168146732765668676
18222031 100 16805327682524288652
18335252 98 18336551611327501170
18927931 339 18412551990160143023
19489759 90 17022901255358034969
200 152 18060418010733661433
20567600 75 18334856099777685103
20645477 70 18341614772780600030
21130935 74 18201722846725529250
21236236 1 18343022143116153809
21267235 1 18411145735492972434
21279426 13 18336826377327710839
21623969 137 18343309170963345222
21682296 61 18269562653976908263
220451 1 17775568662754452038
23081809 10 17703789206245104745
23402539 116 18272930514486127453
23522609 53 17985859070392341817
23536379 177 18411419496808555512
23559900 14 18339634629189645857
239999 70 18343024355477907566
3004659 81 18334296432060252034
314194 84 18201997729048162030
335352 9 18411698782328125261
34797466 226 16733278910159451542
350125 39 18413109476346062137
3545911 37 18411139152162792868
4073 2 18114186388690772106
4214541 1 18411419470975824784
4325135 7 18409731794337783308
4463277 17 18411419518220302672
465052 167 18202567250897794974
5104073 3 18341332193691106032
5283173 99 18188766145906158909
542803 24 16630530634933081176
7495541 125 17846491539523485144
9996256 80 18272370892879295735
> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
16.96
2
0.86
6.86
0.31
-0.07
3.41
0.25
1.23
0.04
-1.31
0.04
0.58
> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.279
> <PUBCHEM_SHAPE_VOLUME>
248.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$