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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 45 1 1 11 1 13 10 46 2 1 14 6 20 19 51 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 70 71 72 73 74 75 76 77 78 79 80 81 82 0.5424 1.6101 -1.2078 0.1606 -0.9882 -0.2013 0.1662 0.2617 0.2871 -1.2801 -0.7086 -1.4505 -0.3984 0.0944 -2.6299 0.6572 0.3835 0.4322 0.074 1.4405 -0.0254 1.5916 0.2479 0.3384 0.0242 0.1367 0.1807 0.9691 -0.8747 -0.3356 1.0146 -0.8292 0.1155 -0.1186 -1.0497 1.0153 0.0794 -0.8026 1.17 0.8307 -0.7535 0.7492 -0.8351 -0.0837 -0.5945 -1.4459 -2.1915 -1.8503 0.2504 -1.3554 -0.6786 -2.5677 -3.0024 -3.3784 0.2402 0.8304 2.2877 1.4764 1.6051 -1.0198 0.6908 2.0384 2.1612 1.7603 0.386 0.0669 0.1112 0.6179 -1.1935 1.6764 -1.6241 1.7532 -1.5576 -1.9496 1.7898 -1.4986 2.04 1.5042 -1.3411 1.3379 -1.4836 -0.1464 0.8337 4.4336 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0.1819 0.7499 1.2762 2.3683 0.6196 0.4535 1.2671 -0.4246 0.0214 -3.9175 -6.3588 -6.1303 -3.5793 0.4329 2.513 2.5747 4.9744 5.0098 -6.3549 -4.2643 -6.1604 -4.1557 5.8216 8.6271 6.9273 9.7408 8.892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6E6A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.9465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 15033346870130081300 10462674 296 14589449111293727758 117089 54 15667222156820328863 12522641 126 15230935986036990550 12857493 111 15666941777128641839 14294032 229 15315655560270801802 14659021 117 15740406668873335175 15361156 5 14961558884042634668 18393751 57 15826832586294442829 18608769 82 15601353675111906515 19304144 158 15316216225095503458 19611394 137 15953207266178392531 20028762 73 15085995215037058262 21779490 94 14452937076556842577 22956985 138 15664973668468269766 3552219 110 16038218352810970523 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-0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2