70556979 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 8 8 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 1 1 1 2 3 3 3 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 12 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 13 48 13 4 5 21 22 6 23 24 7 25 26 8 27 28 11 13 29 9 30 31 10 32 33 12 34 35 14 15 16 36 37 17 18 19 38 39 40 41 20 42 43 44 45 20 46 47 1 1 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 7 5 11 13 29 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 46 47 48 -1.4327 -2.699 0.5814 1.8233 -0.7366 3.106 -2.0146 4.3468 5.6619 6.9016 -3.2902 8.1858 -2.1037 -4.3864 -3.3536 9.4213 -5.5461 -4.3421 -4.5134 -5.6096 0.6514 0.5799 1.8305 1.7822 -0.7837 -0.6781 3.0896 3.158 -1.8951 4.3485 4.2933 5.6555 5.7208 6.8934 6.8717 8.1905 8.2282 -2.5316 9.4258 10.3273 9.4636 -6.4091 -3.6335 -4.07 -5.3201 -4.565 -6.5129 -1.4913 -2.8171 -1.809 -0.3788 0.4 0.272 -0.2961 -0.5253 0.5023 -0.1607 0.65 0.3007 -0.0904 -1.7534 -0.0022 1.3746 0.7237 0.7686 -1.1469 2.1456 1.8425 -1.39 -0.4822 0.4962 1.4143 1.2627 0.4354 -0.4146 -1.3015 -0.8734 0.6401 1.5035 -0.3169 -1.1541 0.8441 1.6234 -0.3048 -1.0528 1.6326 1.6792 0.1756 0.9299 0.5469 -0.9454 -2.0778 -1.3192 2.9791 2.4423 -3.604 0.2154 1.8009 -0.2709 0.1679 0.1708 -0.2962 -0.1682 0.1099 -0.3097 0.0745 -0.0986 -0.302 0.7327 -0.9061 0.7893 0.048 -0.8257 -1.8642 0.8698 0.0623 0.1438 -1.3629 1.2603 -0.2468 -0.3008 1.2551 -1.3863 0.1385 -1.2014 1.1984 -0.3355 -1.3956 0.1523 1.1539 -0.4296 -1.3771 0.2212 1.4489 -0.4861 -0.2287 1.1222 -1.4479 -2.674 -1.3572 -2.3278 1.5642 0.1256 0.7982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04349D3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.9814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978511168135132283 11089746 13 18341610434641974364 11315181 36 18413389860490327980 12091667 2 18272934933843723750 12166972 35 10231751198411109426 12616971 3 15936699246080532462 13885169 127 18202283585572107068 14251764 18 18408036304352409074 14251764 46 18114180835107803093 15183329 4 18335415756203249256 15461852 350 17775286105962947868 15716309 27 8574709105325377988 17093844 174 18334575776506149058 19489759 90 18202562882177439800 195137 175 18187090577129012876 200 152 13398628338508346437 21150785 3 14979954770865190476 21756936 100 18408326562700790137 23035841 295 7925909288270758180 23198884 109 18411980251959919784 23402539 116 18341608213980274381 23559900 14 17988351650314210744 300161 21 18259983765153396090 4073 2 18260833748203914442 57583515 80 18272089405323300492 58260988 114 15792592888230500171 59755656 520 18259982665694769147 6328613 192 18335144232777124324 636775 72 18413950586152662352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 22.54 1.89 1.1 62.81 0.51 -0.01 -8.6 3.39 -3.43 -0.55 -1.67 0.43 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.908 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 16 48 100 74 32 54 4 52 46 13 47 9 49 33 80 12 26 72 29 82 38 45 34 81 27 91 22 53 58 77 30 78 63 83 18 20 70 35 2 7 69 21 25 75 10 96 56 66 50 51 39 92 60 86 64 88 98 3 37 79 15 43 65 57 90 31 61 41 19 93 89 68 8 11 67 84 87 14 42 97 24 6 28 85 5 62 71 94 73 99 23 40 95 36 55 59 17 76 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 11 -0.14 13 0.66 14 -0.14 15 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 38 0.15 42 0.15 46 0.15 47 0.15 48 0.5 7 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 13 anion 6 11 14 15 17 19 20 rings 20 1 0 1 0 0 0 0 1 1