71300926 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 17 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 20 22 22 24 24 24 25 25 26 27 27 28 28 28 29 29 29 31 31 32 32 33 33 34 34 36 37 37 38 39 39 40 41 41 41 42 42 42 35 19 24 21 23 27 72 30 73 30 36 41 38 42 15 16 21 22 23 25 13 14 17 43 15 44 45 16 46 47 48 49 50 51 30 52 53 22 27 28 29 20 23 54 21 57 58 55 56 26 31 59 26 32 33 60 61 62 63 64 65 66 67 36 37 34 68 35 69 35 70 38 39 71 40 40 74 75 76 77 78 79 80 81 1 1 1 2 2 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 19 2 23 20 54 2 1 24 2 26 31 59 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -4.293 -0.3877 1.6953 -1.052 -4.7704 9.4888 8.7788 0.368 0.5184 3.4329 -2.6465 6.1767 5.582 5.067 4.4482 3.9418 7.2583 -4.6095 -0.3026 1.1081 2.098 -3.6048 -1.3603 -1.7069 -3.0654 -2.5744 -3.8589 -5.5446 -5.4712 8.5595 -1.6025 -3.9877 -2.9528 -4.3678 -3.8396 -0.5677 -2.5573 -0.4875 -2.4771 -1.4422 0.482 0.5263 6.6151 6.3515 5.1923 4.6554 5.4781 4.8296 4.0078 3.1585 4.3117 7.4574 6.9433 -0.44 -4.1165 -3.0343 1.1676 1.384 -2.1642 -3.259 -3.1991 -6.074 -6.3015 -4.9802 -5.9412 -6.2891 -4.9046 -4.3948 -2.5809 -5.0635 -3.3709 -4.2407 10.3519 -3.2216 -1.4438 0.6483 -0.4202 1.3487 1.3924 -0.3616 0.6651 -2.5789 -0.0059 0.2352 3.176 2.6769 -0.0322 0.8719 -2.3431 -4.9257 1.4781 2.1206 1.3105 0.2743 1.9291 0.8763 2.4965 0.6807 2.9962 1.2769 1.7917 1.0953 3.2128 2.2713 -0.529 0.9642 -0.3297 2.8518 4.2213 1.7462 0.537 -1.9545 1.1118 -1.4098 0.0214 -1.2349 -2.7931 -2.4189 -4.0963 -3.7222 -4.5609 -3.0473 -6.2419 2.123 -0.1149 -0.5797 1.165 2.7267 1.6671 0.1046 2.8943 3.3304 1.3265 -0.3029 1.1863 3.454 4.127 2.8663 1.6023 0.0376 3.7442 1.9798 4.3589 4.1162 5.1385 1.7794 1.6829 0.8171 2.0712 -2.4111 0.1739 -1.7778 2.5966 -0.1407 -4.0831 -5.5596 -2.3151 -3.618 -3.7135 -6.7619 -6.8095 -6.225 -3.6432 0.2857 -1.7183 0.9762 3.3882 1.0639 -0.9006 -0.3225 0.6578 -0.8058 -0.3514 0.1204 -0.8452 0.9841 -1.6717 0.1204 0.9949 0.9671 -0.3051 -0.0316 -0.9309 -0.188 0.1964 0.4519 -1.0964 -0.7871 2.3098 1.0256 0.7048 0.2537 0.9758 -2.1491 -1.6062 -2.9299 -2.668 0.562 1.8804 1.0526 2.3712 1.9573 -1.5568 1.2075 -0.4756 -1.5209 -0.2758 1.6562 1.614 -2.3286 -2.3109 0.7675 -0.4881 1.8588 1.3608 -1.3908 -1.122 0.0287 -0.2392 1.0122 1.2747 2.5185 2.3075 0.0758 1.8105 1.2285 -0.283 1.4333 0.8088 -2.4475 -1.4101 -3.7511 2.2095 4.1997 0.6105 3.075 2.38 -2.352 -1.8026 -1.5199 0.7849 0.9087 2.2939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FF73E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 149.2935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.221 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11443803 9 17916871219141857545 12643181 29 18041828602762116386 13560911 23 18341600569445494168 14856354 85 14201401568782870936 15064981 113 17242981684490531230 15064986 266 18339086007342218656 15274700 242 18411974741532885359 15297060 5 18412543185398065632 15361156 5 18201736058815240892 15392192 29 18337966636402799156 15439362 3 18044927970345997060 15927050 60 18338245851878279619 16112460 7 18339360752099324032 16114785 44 18198637699398363361 19319366 153 18266468620378444949 23523788 1 17243616072946444225 23559900 14 18191577769633535884 3380486 145 17335334326030940293 3383291 50 18264762328165602650 4015057 19 17985818461671508928 4409770 3 18042400416679509527 44802255 64 16588568873266142358 45266715 3 18336812144392395486 484985 159 18115593780569168931 49967989 163 18263657307070089278 5080951 261 17604707922810160225 57527293 21 15576438750855058109 6376802 137 17915454124209028661 6669772 16 18192722150219449199 6691757 9 18335140895249580944 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 809.29 16.93 6.76 2.79 52.09 9.31 0.95 -14.4 0 -7.44 -4.98 -5.23 1.28 -2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1706.049 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 41 45 28 30 19 26 36 27 24 25 50 29 52 49 44 16 42 18 40 13 46 9 34 48 51 12 23 32 20 4 21 5 35 43 38 15 37 22 10 47 33 17 7 31 3 11 39 14 8 6 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 -0.66 11 -0.48 15 0.3 16 0.3 17 0.06 19 0.34 2 -0.56 20 0.06 21 0.57 22 0.3 23 0.57 24 0.57 25 0.12 26 -0.14 27 0.28 3 -0.57 30 0.66 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.68 6 -0.65 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.4 73 0.5 74 0.15 75 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 28 29 hydrophobe 3 6 7 30 anion 6 10 12 13 14 15 16 rings 6 25 26 32 33 34 35 rings 6 31 36 37 38 39 40 rings 7 2 11 19 23 24 25 26 rings 42 2 1 1 0 0 0 0 1 2