68627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 14 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 23 24 24 24 25 25 25 2 23 24 25 10 22 5 6 12 26 9 10 16 7 13 27 8 11 28 15 18 19 11 29 30 14 31 32 33 14 34 35 17 36 37 38 39 17 21 40 41 42 43 44 20 45 46 47 48 49 22 50 51 22 52 53 54 55 56 57 58 59 60 61 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 12 6 26 2 1 5 4 10 9 16 2 1 6 4 7 13 27 1 1 7 6 8 11 28 1 1 8 7 18 15 19 2 1 10 2 14 5 31 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -5.6334 -4.0719 6.66 -0.815 -1.6402 0.6105 1.3351 2.8327 -0.9634 -2.9874 0.5026 -1.7285 1.3935 -3.1442 3.546 -1.8113 2.8206 3.5297 2.9312 5.0473 4.7642 5.5675 -5.7424 -6.1256 -6.8777 -0.7232 0.5668 1.372 -0.984 -1.5096 -2.9156 0.5251 0.9495 -1.5055 -1.6303 0.901 1.4083 -3.7535 -3.5512 -2.337 -2.3932 -0.8573 2.8063 3.3486 3.2501 3.1846 2.3397 2.5832 3.9651 5.4622 5.4019 5.2317 -5.4405 -6.7673 -5.0895 -5.9077 -5.6739 -7.2097 -7.8894 -6.6387 -6.8654 0.4203 0.6996 0.2286 -0.8913 0.3094 -0.9038 0.4073 0.4737 1.592 -0.013 1.6738 -2.0858 -2.1284 -1.5347 -0.8383 0.3795 -2.118 1.6669 0.6811 1.6269 -0.9034 0.3162 0.8161 -1.3798 1.5048 -0.8168 -0.9533 0.3726 1.6266 2.4777 0.217 1.861 2.5548 -2.9264 -2.4448 -3.0496 -2.154 -1.8101 -1.9996 -0.492 1.2645 0.4456 -2.2369 -2.9941 1.6686 2.6224 -0.0519 1.6765 0.5879 2.4365 1.7591 -1.851 1.8508 0.6851 0.1556 -1.7282 -2.0492 -1.4653 1.3263 2.5627 1.2907 0.343 -0.2125 1.2813 0.1769 -0.3244 -0.3835 0.0568 -0.4346 0.1749 0.3502 -0.2876 -0.0865 0.106 0.1625 -0.0829 -1.8633 -0.4263 0.2821 -1.9629 0.1973 0.4803 0.7247 2.1819 0.106 -0.5593 1.2737 -1.477 1.1582 1.272 -0.1713 1.4235 -1.3656 0.1862 0.5786 -1.1173 -0.2266 1.2033 -0.7008 1.0656 -2.2661 -2.1463 -2.3928 -1.5167 -0.0297 1.3451 -0.1305 -2.5203 -2.2583 -2.3158 0.8079 -0.8296 0.7265 2.3688 2.5413 2.7596 -0.9071 0.8401 0.2422 -0.1836 -0.4168 -1.632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C1300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113898277815379072 10411042 1 17691406313532389990 10906281 52 18337126642965910126 11089746 13 17489864951396399641 12107183 9 17623301463779362811 12107698 1 16225765207507699780 12236239 1 17894629279167780857 12422481 6 17894351077372699861 12516196 113 18130787871365634129 12596602 18 17704359857502429083 12616971 3 17458064905988436511 12788726 201 17131841923609659705 12838862 33 18339341020930070432 13140716 1 18266179620012168984 13533116 47 17916870118933780374 13668630 136 13623527935716424376 13782708 43 16443071607858805091 14251764 18 18408603698990300769 14341114 176 18334575716371591786 14790565 3 18411985779930989345 15142383 8 17458621185984358101 15183329 4 18341900675620510417 15196674 1 18410293639793629703 15788980 27 17167864175209168469 17980427 23 18262795306616785084 1813 80 17095248025000966735 18222031 100 7997689757606020327 19141452 34 18335983150973263047 20511986 3 18271513256714098843 21130935 74 18341612598731148090 21150785 3 16702293564846220701 21236236 1 18341048614555316727 21267235 1 18409451354585288714 21279426 13 18338237055747938101 21421861 104 18114736032772226530 21623969 137 18334019388962244507 21792934 111 18265040349856180001 21859007 373 17605542267831642565 22149856 69 18267890349322004283 22182313 1 17968933076814002247 22224240 67 18342167891411092346 23402539 116 18271516589624317686 23559900 14 18341047505815334016 300161 21 18343862208506384423 3004659 81 18186807971868534222 335352 9 18411136927079512166 34797466 226 15554170366909784441 34934 24 18341609330334265031 350125 39 18334295366412529676 3545911 37 18410293605845153166 3633792 109 18270113505872249645 3680242 22 18335700512187035610 4073 2 17968099779975751315 4093350 32 17060345085351038102 42630746 31 18341613698595430494 4340502 62 18411139134175808758 465052 167 16732989730064048696 5104073 3 18336548325429516051 542803 24 17275389794130064105 59755656 215 18408890603418045230 7495541 125 15574726814927834557 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.96 15.74 2.07 1.25 6.97 0.57 -0.08 -3.8 4.71 -0.25 -0.03 0.41 -0.34 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 0.54 10 0.28 15 -0.28 17 0.14 2 -0.58 20 0.06 21 -0.14 22 0.49 23 -0.08 24 -0.08 25 -0.08 3 -0.57 52 0.15 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings 25 6 6 0 0 0 0 0 1 5