54680435 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 8 8 8 7 7 7 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 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 16 16 16 17 17 17 18 18 19 19 20 20 21 13 40 14 15 8 16 17 9 14 28 12 15 29 8 9 22 23 24 25 26 27 13 14 15 12 13 18 19 30 31 32 33 34 35 20 36 21 37 21 38 39 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 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 -0.0278 -0.8714 1.4732 -4.5185 -1.7038 2.9355 -3.8664 -3.9014 -3.0973 0.618 2.2228 3.2248 0.8791 -0.721 1.6996 -5.9782 -4.0717 2.5432 4.5148 3.831 4.8154 -4.8848 -3.4044 -4.4102 -2.8686 -3.5273 -3.1578 -1.4559 3.6817 -6.4359 -6.3561 -6.3386 -4.3311 -4.5203 -2.9861 1.8016 5.2885 4.0638 5.8152 -0.853 1.0926 -2.6289 -3.128 1.2694 -1.0089 -1.3754 -0.6723 0.8522 -1.3909 -1.0851 0.7719 -0.0423 0.2014 -1.6662 -1.9536 1.2315 2.6128 2.1024 0.4485 2.5975 1.7715 -1.0748 -0.9112 1.2946 1.2146 -1.1816 -2.4729 -0.2227 -1.9447 1.5273 1.9015 0.2191 3.3597 2.9174 2.6311 2.7775 -0.1898 3.6298 2.1583 0.6162 -0.9878 -1.0967 0.728 0.602 0.3592 0.6218 -0.7922 -0.6511 0.3147 -0.1397 -0.2361 0.302 -0.4539 -0.3528 0.4379 0.4958 0.9749 -0.5464 0.528 -0.322 0.2145 -0.8358 -1.7589 -1.5177 -0.7 1.2992 0.152 0.9534 1.0112 1.4468 -0.2853 0.2878 0.2158 1.927 1.1233 -0.9666 0.9463 -0.5672 0.3879 -1.174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425B7300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.9935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967524666985897858 10411042 1 17688587161107235466 10465860 228 18408322181333111374 12107183 9 18265890250843578594 12390115 104 18264783232050857780 12596602 18 17821728373108045233 12633257 1 17967803934053948098 12644460 14 18040707040049673410 12788726 201 17614297979307835839 13140716 1 18334008428226784418 14466204 15 18410565223872504480 14739800 52 17987496234926707312 14790565 3 18116157851762989740 15188451 53 15575289800095485297 15196674 1 18409447015813628103 15475509 35 16299226800442520331 15475509 8 18269283379030794606 1601671 61 18333449846423901852 16760501 71 18408893936534057169 17810953 82 18339084778881124353 19784866 170 18113617897880898292 19784866 9 18409728465094433776 20157964 124 18336262345897157493 20739085 24 17967535679419383436 21304253 335 18335704974615858052 21421861 104 17968364646872701322 23559900 14 17845940619604940678 245318 6 18042703847550137045 335352 9 18408882945765383854 350125 39 18334855009726520500 474 4 18335420162380746019 5104073 3 18260542363867116874 543358 83 18410009918955010298 6034566 193 17680167444816931276 6328613 192 18263086681852536236 633830 44 18412262865430096558 636775 72 17692811906474247912 6786 2 12545259005501382958 79837 15 18115590507388040322 8272917 22 18410293584207046198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.62 11.05 3.19 0.92 8.52 0.49 -0.04 -8.48 1.95 -0.4 0.28 0.34 -0.02 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 838.711 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 225.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 11 21 38 45 3 34 10 43 28 16 35 33 4 15 41 12 6 39 27 44 25 23 14 42 18 7 24 8 9 36 37 19 22 17 5 31 13 1 40 30 32 29 26 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.53 10 0.03 11 0.03 12 0.12 13 0.05 14 0.62 15 0.62 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 28 0.37 29 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.45 5 -0.73 6 -0.55 8 0.27 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 11 12 18 19 20 21 rings 6 6 10 11 12 13 15 rings 21 0 0 0 0 0 0 0 1 36