68862683 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 8 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 15 7 8 28 11 13 16 9 14 15 43 44 9 10 26 12 15 27 11 29 30 31 18 19 14 17 20 32 33 34 21 35 23 36 24 37 22 38 22 39 40 25 41 25 42 45 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 7 3 10 9 26 2 1 8 3 12 15 27 3 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 1.8496 -3.3635 -1.3056 3.1177 1.0927 -2.7047 -0.1698 -1.885 1.0063 0.1283 2.0404 -2.7118 3.2111 2.1912 -2.7316 4.1615 4.2829 -3.377 -2.8079 2.2563 4.3366 3.3234 -4.1381 -3.569 -4.2342 -0.3728 -1.0847 -2.0121 -0.7176 1.0027 0.3475 4.2173 5.1193 3.9481 5.0955 -3.3395 -2.2952 1.4685 5.1711 3.363 -4.6593 -3.644 -2.1788 -3.2245 -4.8276 2.9182 2.5897 0.9832 0.9556 -0.1772 2.195 1.8849 0.7113 1.0602 2.545 1.7403 -0.5577 -0.4072 -0.9378 1.9183 1.54 -1.2316 -0.9759 -1.308 -2.2778 -2.5641 -3.0879 -2.1447 -2.4767 -2.8951 2.6833 0.5814 1.3782 3.1532 3.201 1.8051 0.9982 1.4925 2.5899 -0.8635 -0.41 -0.9942 -2.6975 -3.1913 -4.124 -2.4688 -3.061 1.6342 2.9788 -3.8046 -0.5634 0.2501 1.1262 -0.6823 0.935 -1.9139 1.0172 -0.1832 0.5737 2.3503 -0.286 -0.204 -0.2832 0.5179 -0.5632 -1.5156 -0.6623 0.9486 -1.3757 0.9263 -0.2492 0.5451 0.9293 -1.3951 -0.2426 0.2953 -0.9242 1.7466 2.6889 2.2744 3.1291 -2.4648 -0.9881 -1.7366 -1.2821 1.8746 -2.281 1.5478 -0.5493 0.8673 1.8254 -2.3076 -2.5763 -2.2945 -0.2579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AC2DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 11863208140716029049 10928967 22 18059575827387016902 11578080 2 17916852604194493321 12363563 72 17130966699300443472 12553582 1 18129659832681219847 12596599 1 18126299553616920686 12633257 1 17560817562561541835 12714826 92 18413387635850015641 13004483 165 17467339029435152794 13009979 54 18200320909919029378 13533116 47 18055351594872609331 13692114 37 15607071500975361979 13726171 33 17773622518689414288 14787075 74 17914335938316995320 15537594 2 18199483223354923207 15664445 248 17607231341230938429 17492 89 18410577266802676398 18603816 31 16911976840069941558 20291156 8 18342739611065655426 20626108 58 18115004352279570066 20775530 9 18410851062145506407 21033648 29 13685756986750439715 21634736 98 18337397037338635770 221490 88 18335145297437987490 22393880 68 18409739439342582228 23379529 103 18127422155052846422 235170 7 17313657269384541431 23559900 14 18336532889665258533 23598288 3 18130795525192352405 238 59 18116154561490356442 339767 52 18195797480338131706 340366 18 18116715101824999029 3737641 26 18265906924180914819 4280585 95 18045492024850272874 44062 13 18263926548867143231 46194498 28 17027955899601083199 57527585 21 16662365933227018965 70251023 43 18340192099023454931 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.83 9.21 4.11 1.55 0.04 0.36 -0.09 6.45 2.47 -0.34 -0.21 -0.41 -0.69 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.067 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 29 21 32 72 60 75 64 59 67 65 43 52 51 37 28 10 63 66 41 54 24 8 68 53 34 74 45 58 70 40 71 33 69 73 56 39 48 36 49 26 30 61 44 6 25 16 27 15 20 22 17 62 19 35 38 3 31 11 46 57 47 9 7 4 42 14 12 23 18 5 13 55 2 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 11 0.63 12 -0.14 13 0.12 14 0.18 15 0.57 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.36 3 -0.9 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 5 -0.63 6 -0.8 7 0.33 8 0.47 9 0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 donor 6 12 18 19 23 24 25 rings 6 13 14 17 20 21 22 rings 6 4 5 9 11 13 14 rings 25 2 1 1 0 0 0 0 1 23