51744988 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 33 35 35 35 14 21 31 19 34 35 7 14 47 13 16 19 8 9 36 10 37 38 11 39 40 12 41 42 12 43 44 45 46 14 15 48 17 18 21 49 50 20 24 22 51 25 23 52 26 23 53 27 54 55 56 28 29 30 57 58 59 60 32 61 33 62 31 63 64 34 65 34 66 67 68 69 2 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 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 13 6 15 14 48 2 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 0.3299 -4.2206 -0.3793 4.8376 1.6026 -0.8284 2.6366 3.987 2.2509 4.0411 2.3078 3.6644 -0.3798 0.5275 -1.5339 -2.1132 -2.1193 -2.013 -0.0718 -3.1839 -3.2587 -3.0774 -3.6628 -1.624 1.2133 -3.5622 -4.8005 2.3834 1.2611 -4.7891 -5.1482 3.6012 2.4789 3.6489 5.9942 2.7279 4.2096 4.7782 2.941 1.2454 5.0522 3.3692 2.1062 1.5185 3.6473 4.4326 1.6386 0.2305 -2.0801 -2.2617 -1.5988 -3.6427 -3.4414 -2.2764 -1.6008 -0.6249 -2.976 -5.3516 -5.5152 -4.4298 2.3571 0.3569 -5.3422 -5.9872 4.4709 2.5099 5.9262 6.1949 6.8489 -0.8855 0.5544 3.3856 2.3573 -1.3784 1.152 -2.1398 -1.9661 -3.6191 -2.6846 -4.3349 -4.1571 -0.0239 -0.8107 -0.8617 1.0425 -0.6099 -1.8994 2.3413 -1.3958 1.483 -2.6854 -2.4337 0.4963 2.3465 2.6693 -3.2744 1.976 2.7209 2.4558 1.1544 1.9796 2.7245 2.3538 1.9672 -1.7396 -0.9044 -2.369 -4.1185 -3.7258 -2.6023 -2.1953 -5.4026 -3.949 -4.6233 -4.6786 -1.3126 0.2613 1.748 0.0683 -2.1363 -1.2047 -3.4913 0.6434 1.4495 0.2646 3.5767 -3.7074 -2.6781 -4.0889 1.6846 3.0162 3.1617 0.5373 1.6822 3.0176 0.9262 2.6563 2.0286 -2.4552 -0.5961 -1.6031 1.7113 -0.5758 -1.0104 -1.2408 -0.5376 -1.345 0.8106 0.0045 0.6794 -0.306 -1.244 0.1933 -1.7049 1.4341 -0.6063 -1.0294 1.8753 -0.84 -0.165 1.0759 2.307 -0.3123 -0.2133 1.5479 -0.9751 1.0306 0.4592 0.1951 -0.2951 1.7106 1.0479 0.9725 -2.2582 -0.3906 -1.1827 -2.0371 -1.7694 1.2259 1.5255 -0.1385 0.6612 1.671 0.0951 0.4369 0.5539 -2.5462 -2.1736 -1.58 2.8426 -0.7967 3.1752 1.7733 2.6899 -0.2347 0.7062 2.1254 2.1781 -2.022 1.5558 1.0616 0.4813 -0.8709 2.7564 0.6386 0.1452 1.654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031590DC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17479178557294718008 11456790 92 17903371312106911769 11578080 2 18339935865358007449 12035758 1 18192724349596022571 12422481 6 18339624708263130648 12608794 3 17909284489608952329 12788726 201 17619638981715063678 13140716 1 18409449150402032711 13583140 156 17988361593364175289 14725015 67 17902225611962827989 15439362 3 18267011765710682893 15815584 197 18342465884336287972 17980427 23 17273142276103354705 19301679 30 18043545013153823475 19611394 137 18121772834661300178 20764821 26 18187091649799581022 20775438 99 18192966332591787031 21033648 29 17914321631401384592 22223350 30 18189912932829065177 23559900 14 18188498977776254078 3178227 256 17975713692810457857 3493558 16 16482467989596880721 35225 105 16544155471483505442 404807 14 17480588140223822303 4112364 45 17415578510452092497 45266715 3 18188188954600521015 460360 51 18410301306315261497 469060 322 17838607109218183399 563151 74 18131628997634269536 57527585 103 17169000048547128659 6004065 56 18054779595205953951 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.84 10.17 5.77 1.89 0.49 3.41 -0.21 -0.37 -3.89 3.95 -0.57 -0.08 -0.18 2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1474.385 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 378.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 13 48 101 89 22 73 88 99 3 72 69 84 93 2 16 81 8 62 54 96 59 102 91 29 53 76 103 63 26 79 55 104 78 32 7 17 74 83 94 11 85 87 90 52 42 4 39 97 71 40 34 5 92 86 66 35 9 47 31 95 14 10 25 23 77 37 46 60 44 15 45 70 36 64 51 33 28 75 19 49 61 67 38 24 82 98 57 27 56 12 68 41 65 21 100 43 105 58 20 50 18 6 80 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.48 17 -0.14 18 -0.15 19 0.54 2 -0.28 20 -0.15 21 -0.04 22 -0.15 23 -0.14 24 0.14 25 0.09 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 47 0.37 5 -0.73 51 0.15 52 0.15 53 0.15 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 21 26 30 31 rings 6 15 17 18 20 22 23 rings 6 25 28 29 32 33 34 rings 6 7 8 9 10 11 12 rings 35 1 1 0 0 0 0 0 1 2