69707402 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 8 7 7 7 7 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 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 15 8 9 32 10 17 15 18 38 24 7 8 25 26 10 11 27 28 11 29 30 12 31 13 14 15 33 34 16 35 17 36 37 19 20 21 24 22 39 23 40 23 41 42 2 1 1 1 1 2 1 1 1 3 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 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 -0.075 -0.8817 -4.1273 1.2956 3.5141 -2.2176 -2.0987 -1.0744 -0.4927 -2.8916 -1.2913 -2.374 -1.0043 -3.1762 0.1114 -4.4534 -4.878 2.5416 3.6517 2.6464 4.8667 3.8614 4.9715 3.5757 -2.2276 -3.1788 -1.3206 -0.1457 0.5685 -0.6082 -1.1879 -0.1587 -0.8481 -0.9009 -2.8204 -5.096 -5.8656 1.274 1.8414 5.742 3.9447 5.9174 1.9782 -3.6989 0.0562 0.6976 -1.2557 -2.3225 -1.1736 -3.3359 -2.531 0.0526 -1.2893 1.0943 1.0566 2.2118 1.3118 2.2527 1.1591 0.7072 0.0435 1.3987 0.0713 1.4266 0.7629 -0.6742 -1.9477 -2.8253 -4.234 -2.9288 -2.3071 -2.7885 -0.4663 -4.4137 0.1016 1.824 3.059 3.1136 1.1416 0.1841 1.9378 -0.4406 1.9644 0.7846 0.7304 0.8633 0.5957 -0.6822 -2.7733 -0.6737 0.3031 -0.5385 1.6581 0.0472 1.3745 -0.7057 -1.2934 -0.9086 -0.2828 -0.3603 0.377 -0.0113 -0.5336 1.1955 0.1511 1.8802 1.358 -1.7708 -1.7041 -0.5053 -1.1155 -0.9588 1.4946 2.7165 2.0769 0.9381 -1.8088 -2.072 -1.4885 -0.5049 0.8259 -1.5594 1.672 -0.2418 2.8203 1.8912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A68A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17775573035458700120 11112241 14 17489009552666538632 11370993 70 17703791474325915038 11720765 8 16690735760824836135 12156800 1 14566527381455062066 12166972 35 13542171810107028480 12236239 1 16515686623969151220 12422481 6 17460860800838648761 12592029 89 17968102958720821209 12596602 18 13686002203918782748 12633257 1 18336254738946048232 12788726 201 17973168614748000427 13004483 165 17693926802104282479 13402501 40 18271533013711327950 13544592 145 18271815579440725198 13583140 156 16845006947761695536 13726171 33 17608975084767590836 140371 6 18202568397391079192 14251757 17 18202568341075546459 15375358 24 18273490178647213948 16752209 62 18114180864829728235 20600515 1 18408321103191513932 20832881 197 17770793316182575238 21033648 29 18269818874730996313 22956985 138 17171513278382854323 23559900 14 18341899576288289540 23728640 28 18261108633962295331 3298306 158 18189614943397139743 338550 245 17894911772553011234 3411729 13 17899411992310378905 3729539 64 18053396396140220830 469060 322 15901747115046225048 508706 21 18339647835887105078 5265222 85 18261688034231219614 5309563 4 16750443677890798778 5364581 5 17978772834585524672 5385378 56 18192714432801937761 5924683 9 18128522954806105999 59755656 215 18335704915155968839 602551 16 18334288808134560192 81228 2 17973996551572729777 9709674 26 18271806877742024892 9862522 239 17823677712629355133 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.12 9.75 3.31 1.76 4.67 3.18 0.46 -4.93 -0.51 -2.97 -0.38 2.04 0.47 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 68 8 41 59 2 43 63 67 52 15 4 38 42 70 11 45 30 35 16 66 27 49 46 55 28 60 47 64 20 51 44 54 58 18 31 61 21 22 12 69 56 26 3 17 39 7 62 24 29 34 19 53 36 50 6 40 23 65 48 9 32 14 10 5 13 33 25 57 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.57 10 0.34 11 -0.29 12 -0.14 13 0.2 14 -0.15 15 0.57 16 -0.15 17 0.16 18 0.12 19 0.07 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.48 3 -0.62 31 0.15 32 0.36 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.14 7 -0.17 8 0.27 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 18 19 20 21 22 23 rings 6 2 6 7 8 9 11 rings 6 3 10 12 14 16 17 rings 24 0 0 0 0 0 0 0 1 5