4127918 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 53 8 7 7 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 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 17 13 11 13 40 19 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 14 15 19 16 41 17 18 20 21 42 22 43 22 44 45 1 2 1 1 1 3 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 2 2 1 1 1 1 2 1 1 14 13 19 15 16 41 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 2.1181 0.6946 -0.4802 1.331 -4.5582 -5.1923 -3.3497 -6.3522 -2.7094 -7.0048 -1.5457 -8.1373 0.578 1.5904 2.6433 3.7433 3.7243 4.8399 1.4492 4.8018 5.9175 5.8985 -4.2504 -5.3252 -5.5451 -4.4221 -3.6639 -2.6063 -7.1012 -5.9845 -3.4662 -2.3629 -7.3959 -6.2563 -1.8831 -1.1554 -7.7721 -8.9187 -8.59 -0.53 2.7485 4.8741 4.8117 6.7715 6.7376 2.5057 -2.4221 -2.1979 0.1105 -0.6388 0.5078 -1.318 1.1869 -2.3974 2.2593 -3.1006 2.9607 -1.9217 -0.943 -0.664 0.2555 1.6107 -0.2829 -0.3605 2.4273 0.5338 1.8887 -0.2516 -1.3986 0.1157 1.2553 -1.761 -0.5478 0.4356 1.6366 -3.1448 -1.9424 1.8052 3.0024 -3.57 -3.8912 3.4542 2.2497 3.7224 -1.7538 -1.1215 -1.3372 3.4863 0.1146 2.5242 -1.6906 -1.542 0.4356 2.4646 -0.3689 0.4246 0.284 -0.3062 -0.5947 0.5672 0.0978 -0.1654 -0.4243 0.1149 -0.6781 -0.3481 -0.6781 0.3252 1.4106 -0.3348 0.6683 0.3383 -1.3488 -0.5654 1.3865 0.6515 1.2369 0.5222 -0.5842 -1.2363 -0.8608 -1.5308 1.4851 0.8659 1.0281 -0.5523 -1.0717 -0.4521 0.4772 1.3466 -1.6596 0.5905 -0.5803 1.1924 0.6056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EFCAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.7879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11273773 38 18410856556052392713 11578080 2 17771049782282795944 12107183 9 18334847295633435178 12633257 1 14707217647114383683 13167372 99 18408884066129225594 13885169 86 18409738361427428049 13944108 23 18055635015173865969 14123256 34 8502370040668977777 14931854 50 17489309634111560001 15238133 3 17968664933990706694 15510800 12 11458418021528468961 17134984 74 13183013008558263461 18608769 82 18270403910402837387 18769570 83 18262513809917363056 20715895 44 18411985762534887804 21298829 104 18411984637844845741 21304253 335 18192433189631901596 23522609 53 17387703936693420740 270888 7 18411418397903614983 2748736 6 18411695470570768621 2838139 119 18271239529858351367 4144715 1 18116725195103983786 465052 167 11746929893820568842 5104073 3 17750786847881137354 5718773 13 8934994863796887705 57724786 102 18335413531036188963 59682541 52 16630251294708130583 6327066 14 18413386519554307223 7808743 9 18410290337596820835 7970288 3 9367334930524442685 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.85 18.48 3.75 1.35 31.24 0.1 -0.25 20.16 -2.78 3.48 1.06 -0.89 0.13 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 875.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 64 62 56 48 4 28 96 50 60 89 26 19 94 88 45 42 100 37 54 102 104 74 39 68 10 97 86 52 30 87 20 9 46 84 71 17 105 40 11 82 16 36 70 8 15 95 18 98 92 13 91 66 59 3 79 27 77 103 81 61 23 24 35 72 31 85 83 93 44 21 43 73 34 33 107 67 12 29 7 75 32 76 99 2 69 38 22 58 41 57 47 6 51 78 80 25 65 5 53 63 106 14 101 55 90 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.08 11 0.3 13 0.62 14 0.08 15 -0.18 16 0.03 17 0.08 18 -0.15 19 0.49 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.73 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 16 17 18 20 21 22 rings 22 0 0 0 1 0 1 0 1 2