57825479 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 9 8 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 17 17 18 19 19 20 21 22 22 23 23 23 24 25 25 26 26 26 27 27 28 28 29 30 30 30 24 15 23 15 20 30 9 10 13 11 12 15 13 18 16 18 11 31 32 12 33 34 35 36 37 38 14 16 17 19 20 39 22 21 40 21 41 24 25 26 42 43 27 28 44 45 46 47 29 48 29 49 50 51 52 53 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 -1.4064 5.4978 5.4922 -0.3601 0.954 3.7545 -1.1026 -3.1613 1.5833 1.6939 3.025 3.1372 -0.4427 -1.0679 4.9602 -2.4712 -0.3567 -2.4396 -3.1324 -1.0429 -2.4324 -3.1856 6.7379 -2.6339 -4.4634 7.1823 -3.3599 -5.1897 -4.638 -1.1317 1.0332 1.5598 1.6767 1.2185 3.0488 3.5188 3.7023 3.1631 0.7296 -4.2198 -3.0363 6.5998 7.4948 -4.918 7.3064 6.4264 8.1289 -2.9301 -6.1838 -5.2031 -0.4273 -1.6999 -1.7702 -3.1213 -1.2401 -0.5243 5.1864 0.2931 0.0636 -0.8182 0.4238 0.3453 -0.445 0.8345 0.0511 0.3543 1.5937 -0.5645 1.5768 2.8052 -0.7109 2.7982 4.0111 4.0073 -1.9411 -1.9145 -3.1176 -1.9544 -2.6024 -4.3074 -3.1443 -4.3208 6.3825 1.0171 -0.6575 -1.5154 -0.3143 1.8833 0.7749 -0.5659 1.0821 2.8306 2.821 4.9048 -2.6576 -1.1857 -1.0574 -1.8741 -3.3212 -3.129 -5.2232 -3.1556 -5.2473 7.2204 6.4126 6.5284 0.9598 0.4249 -1.7463 0.2581 -0.1079 -0.3218 -0.0966 0.0631 -1.4377 0.925 -1.3232 1.0042 -0.0476 0.0559 -0.6383 0.1096 0.1057 -0.0373 0.2131 0.2095 0.2632 -0.0877 0.1824 0.4193 -0.6467 1.4557 0.3675 -0.6986 -0.1915 0.3644 -2.1077 -1.8823 0.6847 1.9045 -1.0036 -2.2982 1.708 1.3775 0.0698 0.2568 0.344 -0.6108 -0.128 -1.0601 2.2638 1.7891 1.306 0.7622 -1.136 -0.2324 0.3905 1.3003 -0.5135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037258C700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.1561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198606780192108394 10411042 1 18339641264892785031 10595046 47 18334862736567514262 10622 236 18113896061828791782 10940486 97 18118132381419653420 1100329 8 18339366361922971177 11056379 131 18339653222076293772 11763715 3 18191891082732943516 12107183 9 17614278863220252018 12553582 1 18337115691210879195 12788726 201 18334009476067274123 12969540 37 17688027934826227567 13009979 54 18260555532368617084 13140716 1 18270406130552431953 13782708 43 17703791444419549246 138480 1 15888561119166375757 14068700 675 18334856138891378518 14347332 77 18409729564944223510 14508225 48 18341045332936305445 14790565 3 17402330369503123946 14844126 61 18335988566879453577 14866123 147 18411705374855017747 15042514 8 18411704274926411369 15250474 111 18261109626596073714 15420108 30 17757546353036491152 15876981 60 18334866017163471420 15927050 60 17979916008370373759 15968369 26 17396969631947504433 16087824 20 18339360740111876653 16990350 14 16683171636011114368 17980427 26 16899602828303985317 20775438 99 17185580863629651563 21133410 58 17908691079933077935 21639891 77 18131345281138194432 21703447 108 18340481292282522656 23536364 44 18336529587210104511 23559900 14 18122617525551875627 23929065 36 18339625764519032760 255183 313 18126868022719473033 3004659 81 17968368073814199286 3178227 256 18337691745885182393 32027 91 18122618620811143543 3504750 166 18044644305864646370 3610482 184 17898037701564740302 397830 11 18201705264284298386 4409770 3 18335135333546598469 463206 1 18120093037584877819 5104073 3 18202285831539121786 6058803 2 18115326492455519364 6700243 42 17842595965636913852 70251023 43 18048039854989020371 77188 2 18267301117641083501 7970288 3 18266456688379730094 9709674 26 17399795399055636467 9896288 288 18049170972959562905 9981440 41 17832715569107954329 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 572.58 12.76 7.71 1.05 25.02 9.58 -0.19 -18.66 0.13 -10.51 1.65 1.33 -0.32 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1244.589 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 8 17 23 9 7 20 22 19 6 10 21 14 3 15 13 11 5 12 16 2 4 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.19 10 0.37 11 0.3 12 0.3 13 0.41 15 0.78 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.43 20 0.08 21 -0.15 23 0.28 24 0.19 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 6 -0.66 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 3 5 7 13 cation 3 7 8 18 cation 6 14 16 17 19 20 21 rings 6 22 24 25 27 28 29 rings 6 5 6 9 10 11 12 rings 6 7 8 13 14 16 18 rings 30 0 0 0 0 0 0 0 1 1