56951832 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 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 11 12 16 19 7 8 9 13 14 44 15 22 45 10 30 31 11 32 33 12 34 35 13 36 37 38 39 40 41 42 43 15 16 19 17 18 20 19 21 23 46 24 47 25 26 24 48 49 27 50 28 51 29 52 29 53 54 1 1 2 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 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 54 7.349 -2.3453 -3.4843 4.5826 -0.2521 -0.8703 3.2826 5.035 5.5826 2.1613 6.3984 6.9324 0.7759 -1.5178 -1.8051 -2.6021 -3.9983 -4.2953 -3.2175 -5.0328 -5.6282 0.0626 -6.3594 -6.6567 0.9427 0.1141 1.8744 1.0457 1.9259 3.2259 3.1131 4.3351 5.1155 5.2814 5.6799 2.2176 2.2841 6.7642 6.3457 6.8974 7.6916 0.6201 0.7397 -0.2117 -1.085 -4.8269 -5.8861 -7.1606 -7.6897 0.9142 -0.5734 2.56 1.0804 2.6503 0.7679 2.5738 -1.8818 1.4309 1.0399 -1.3778 1.4795 0.042 2.2027 1.2241 0.0171 2.1273 1.2816 0.6345 -0.4894 1.5499 1.2004 0.0386 -0.8571 2.0452 -0.2833 -2.1102 1.7225 0.5596 -2.975 -1.9766 -3.7062 -2.7077 -3.5725 0.7768 2.4804 -0.5374 -0.4484 3.2542 1.8066 1.9654 0.2434 -1.0126 0.4152 2.5979 2.6518 2.2766 0.5736 1.6506 -1.7819 2.9581 -1.1847 2.3785 0.3087 -3.0872 -1.3514 -4.3792 -2.6109 -4.1429 0.0945 -1.2559 1.4533 0.1839 -0.4944 0.9773 0.8499 0.0234 0.9348 -0.1593 -0.6618 0.2272 0.4806 -0.1658 0.5177 -0.6302 -0.3223 0.3836 0.8332 -0.7445 0.67 0.2393 -0.4579 0.2486 0.8899 -1.1481 0.1529 -1.8851 -1.2346 1.6911 1.2688 -0.5871 1.0025 1.0048 1.9541 -0.9677 -0.6325 -0.7266 -1.6825 -0.763 0.8162 0.9156 1.3143 -1.3073 1.8848 -1.297 1.2196 -0.7859 0.4715 1.9707 -1.708 0.6593 -2.9664 -1.8086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0365041800000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.3983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123469372169963117 10190206 1 18127391561509582886 10369192 42 18335698364381939612 107951 10 18114180865447297018 11524674 6 18201998871741435214 11578080 2 16806991153249097799 12597179 24 18408604755631747147 13402501 40 18409450280078710116 13540713 4 18116433631823594429 15849732 13 18186802504607846836 15927050 60 18412258467094285550 15961568 22 18187645773822491501 20197701 30 18342458175139074922 20567600 254 18409727361271936356 22182313 1 18188791487051566147 23559900 14 17970363533174064055 249057 3 18411136953598752668 3298306 158 18411980252450439366 3411729 13 18337106774267773010 38695281 34 18202283606292933670 4093350 32 17560244609423397503 5104073 3 18189907414133882217 5265222 85 18193565682493092796 5385378 56 18340211799399398067 59755656 215 18408605829341721277 59755656 520 18131346453163086461 6669772 16 18131355198323481238 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 564.26 16.55 3.88 1.18 9.54 3.57 0.18 -13.85 -0.94 3.07 0.65 -0.19 0.55 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1218.296 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 307.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 8 56 20 19 85 87 28 44 21 73 43 18 38 25 68 67 52 71 15 78 4 57 12 80 79 63 48 6 24 34 26 64 30 42 86 37 74 2 54 82 81 76 17 14 46 13 61 66 16 23 60 89 9 27 40 45 35 88 10 69 62 5 31 36 51 50 53 83 65 77 7 58 75 59 11 84 72 70 41 3 49 32 39 33 55 1 47 22 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.56 11 0.28 12 0.28 13 0.37 14 0.11 15 0.11 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 1 4 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 29 0 0 0 0 0 0 0 1 22