65717 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 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 8 8 8 8 8 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 34 34 34 11 13 14 21 16 19 16 22 20 29 21 22 24 33 29 33 12 13 14 15 16 35 36 37 17 38 17 18 39 40 19 20 41 42 43 23 25 24 44 45 27 28 26 46 47 30 31 48 49 50 51 52 53 54 32 55 56 57 58 59 60 61 62 63 34 64 65 66 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 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 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 11 1 13 12 14 2 1 12 11 16 15 35 2 1 14 2 17 11 38 2 1 16 3 4 12 39 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 55 56 57 58 59 60 61 62 63 64 65 66 -1.6612 1.6801 -2.7889 -3.5401 1.6457 2.8996 -5.1477 4.1987 2.7595 3.3871 -0.695 -1.1557 -1.2068 0.6269 -0.1835 -2.5693 0.8167 -0.4987 -1.7498 0.5589 2.7672 -4.8005 3.8175 4.8586 -5.6953 -7.1781 5.5831 5.8789 2.6906 -7.3988 -8.0207 3.7614 3.4973 2.8624 -1.0178 -1.8976 -0.554 0.5591 -2.7066 1.615 -2.0811 0.9059 0.1575 4.3165 3.3053 -5.5576 -5.3592 -7.5149 4.9132 6.3777 6.0373 5.4401 6.4382 6.5998 -8.4645 -6.8821 -7.0422 -9.0844 -7.8973 -7.7335 4.1627 4.5723 3.3537 2.1824 2.2863 3.6359 2.028 1.7187 -1.8426 0.3636 -3.2233 1.9116 -0.4416 0.6886 -5.042 2.2496 1.2967 -0.018 2.6438 1.0826 -1.0124 -0.4959 -0.4111 -2.4069 -2.7215 -3.4397 2.0854 0.2883 2.7263 1.7237 1.2824 0.8796 1.0691 2.3762 -4.1027 -0.471 1.9538 -3.7528 1.099 -0.0855 0.0123 2.6852 3.5023 1.439 -0.4929 -0.9156 -3.732 -3.3869 -4.447 3.4904 3.3055 2.2538 1.375 0.7931 0.4301 0.4053 1.8122 3.0662 1.6219 2.9697 -0.7245 -1.2825 -0.4523 1.695 2.922 2.0724 -2.7617 -4.4835 -3.7806 -0.5807 0.2499 -0.778 -1.317 -0.5361 0.1708 0.2958 0.2441 -2.4863 -1.1487 0.8496 -0.6442 2.3467 -0.5505 0.0345 -0.1044 -1.2464 -0.5635 -0.2995 -1.2255 -0.4044 -0.0276 -0.6381 -1.2816 -0.2304 -0.4022 0.1178 0.4789 0.4621 -1.0628 1.052 0.1369 1.148 1.1523 1.1253 1.9456 2.6089 1.124 0.7275 -0.1948 -2.2821 -1.3914 -1.7511 0.1715 -1.6779 -0.4699 -1.0145 0.3707 -0.0096 1.5192 -0.5786 -1.648 -0.7012 -1.7263 1.7772 1.6177 0.477 1.1652 0.6275 2.1837 1.119 0.6555 2.2026 0.899 1.0565 2.139 1.9114 3.4759 2.9499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000100B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.8177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18059010563099895321 10165383 225 18412544323696403568 10674148 151 18334299812484708012 11135926 11 18410571804162607807 11719270 70 18408606972562631789 12156800 1 15215028205063049242 12422481 6 17968924332535088661 12522641 24 18131069286170357849 12788726 201 17399517217901915830 13140716 1 18122911086387319781 13533116 47 18343018844269559971 13540713 4 17970620789062230013 14739800 52 17846212233642552209 14790565 3 18192714668291773044 14840074 17 17967808387898357372 15064986 96 18119507878987344440 15297060 5 18341890857340843448 15420108 30 18272082842439985479 15927050 60 18339647836256662511 20554085 129 18131069350900997721 21033648 29 18057878241963465456 22956985 138 18117276943750866326 23559900 14 18264200314377434190 249999 5 18411704248861611263 3411729 13 18409732850351358587 5265222 85 18118417365232242356 5385378 56 18410859845611595903 9896288 288 17831297573154841234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.01 15.54 4.97 1.71 28.71 6.96 0.59 -10.09 6.25 -6.77 -0.17 -1.9 -0.84 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1333.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 49 30 39 27 64 48 62 31 57 46 20 16 45 61 47 28 15 42 14 63 65 55 26 52 53 8 67 34 6 22 18 12 11 40 56 35 17 33 9 38 68 19 37 21 5 36 44 7 43 10 66 32 41 50 13 58 4 24 25 59 2 54 23 3 60 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.3 10 -0.57 11 -0.04 12 0.23 13 -0.05 14 0.51 15 -0.14 16 0.56 17 -0.29 18 -0.14 19 -0.07 2 -0.43 20 0.42 21 0.66 22 0.66 23 0.06 24 0.28 25 0.06 29 0.66 3 -0.36 32 0.06 33 0.66 34 0.06 36 0.1 37 0.1 4 -0.43 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.43 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 24 27 28 hydrophobe 3 26 30 31 hydrophobe 5 11 12 14 15 17 rings 6 3 12 15 16 18 19 rings 34 4 4 0 0 0 0 0 1 1