70624889 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 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 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 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 26 27 27 27 8 37 9 38 17 49 25 27 25 7 8 11 28 9 12 29 10 30 10 31 32 33 13 34 35 14 36 16 39 15 40 17 41 42 18 43 20 44 19 45 46 21 47 48 22 23 25 50 51 52 53 54 24 55 26 56 57 58 59 60 61 62 63 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 6 7 11 8 28 2 1 7 6 12 9 29 2 1 8 1 10 6 30 2 1 9 2 7 10 31 1 1 17 3 15 20 44 3 1 12 7 36 14 40 15 2 1 13 11 39 16 18 43 1 1 20 17 22 23 55 24 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 -4.5482 -5.1895 1.5108 4.0746 3.9991 -2.4649 -2.975 -3.7548 -4.0777 -4.5084 -1.6862 -1.9131 -1.2578 -1.6023 -0.5338 -0.1089 0.6282 0.8886 1.1344 1.432 2.1006 2.0334 1.6364 2.4126 3.4868 3.8715 5.4117 -1.8259 -3.4356 -3.5657 -3.7344 -5.5933 -4.173 -2.3094 -0.8397 -1.367 -5.3581 -5.8668 -1.9275 -2.1424 -0.9917 -0.1543 0.1231 0.2294 1.8277 0.617 0.1769 1.5096 2.2204 2.1909 1.6978 1.2739 2.4334 2.8688 1.2001 2.3691 1.9554 4.3604 4.4188 3.9621 5.7516 6.074 5.4352 -1.4541 1.0299 4.6595 -0.9189 -2.8323 -0.9286 0.4659 -1.7539 0.167 -1.2913 -0.9336 1.3617 -2.3214 2.5554 3.4563 -2.8798 3.6856 -2.1808 -2.9063 2.4372 -2.1908 1.7095 1.9552 0.7387 -2.0426 1.0825 -0.6699 -1.32 0.9472 -2.8319 0.3034 -1.4016 -1.8891 -0.5478 -0.2413 1.0097 -1.9891 0.7939 -2.904 2.9152 4.426 3.0875 -3.8933 4.1242 -2.145 -1.1486 -3.0314 -3.9174 4.8251 -2.75 -1.1994 1.1019 2.4232 1.0632 2.5126 -0.0349 0.3131 1.4848 0.1858 1.8247 0.2656 -1.4785 -0.5616 1.3205 -1.0915 -0.4168 -1.6623 -0.3758 0.1415 -0.2619 0.178 -1.2953 -1.0687 1.452 -0.8082 1.8201 -0.2827 -0.8316 1.4115 0.1501 0.5343 -0.7951 0.4691 -1.7416 -0.7103 1.7122 2.1308 -1.1578 2.3965 -1.2169 -0.6642 0.6133 0.1611 -2.3276 -0.9713 -1.9248 2.2694 1.4124 -1.6804 1.2629 -1.7482 2.4474 0.5894 -1.0678 -1.7932 1.7277 1.0735 1.097 0.3066 -1.317 -0.5898 0.2276 -2.679 -1.9755 -1.2103 -1.4385 -0.4388 2.5404 1.3652 3.031 1.5031 2.7045 3.1969 -1.6691 -1.54 -0.1284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435A67900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 18046912575864684980 13402501 40 18411420631086116470 13617811 41 17611744505418895404 14790565 3 17259912814628222485 14931854 50 18190464852631517079 17921350 177 17973156520215046960 19319366 153 17466235136909047539 20600515 1 17749939055058432436 20642791 35 18195513810812351021 20764821 26 18335710420470605230 20775438 99 17982146101615031319 20905425 154 18049411808733847809 23559900 14 18410008862293283893 238 59 18198631114548775438 238918 7 18127101230705647648 508706 21 18334569191915647855 6287921 2 18129950095293042799 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 8.97 5.11 2.04 2.04 3.57 -0.8 -3.72 2.82 -2.7 0.47 -1.44 -0.54 2.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.39 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.9 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 66 114 115 117 123 124 121 34 46 10 80 77 52 90 19 92 102 32 97 85 118 55 109 63 105 35 40 99 69 74 126 21 31 104 70 108 7 17 95 127 27 41 23 100 119 37 103 101 110 113 79 3 107 45 22 73 12 72 125 8 111 120 58 116 91 43 71 39 9 59 89 53 88 48 106 76 78 4 84 75 49 87 96 64 82 20 25 50 42 65 33 68 54 86 81 16 44 14 112 30 67 18 60 62 11 26 51 94 5 56 24 122 98 13 29 83 15 61 93 2 57 28 47 36 38 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.14 16 -0.29 17 0.42 18 0.14 2 -0.68 20 -0.28 21 0.06 22 0.14 23 -0.29 24 0.14 25 0.66 27 0.28 3 -0.68 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.43 40 0.15 43 0.15 49 0.4 5 -0.57 55 0.15 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 4 16 18 19 21 hydrophobe 5 6 7 8 9 10 rings 27 5 4 1 3 3 0 0 1 1