53316194 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 17 9 9 9 9 9 9 8 8 7 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 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 32 33 35 35 36 36 37 37 37 38 39 40 40 40 34 29 29 29 41 41 41 22 40 22 14 16 17 13 17 17 21 48 15 18 42 15 20 22 19 43 44 24 25 23 26 45 46 47 27 49 50 28 29 30 51 31 52 32 53 35 36 33 54 34 55 34 56 33 57 58 38 59 39 60 38 39 41 61 62 63 64 65 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 18 42 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 2.1433 -3.0394 -1.7164 -0.8981 -5.5706 -3.7957 -4.9232 5.0229 5.5816 1.3924 1.251 -0.5016 2.5845 2.7705 3.363 0.6512 0.7483 2.4732 -0.4971 3.5198 -1.246 4.7918 -1.6717 1.3986 3.4455 -0.375 -2.0821 -2.7243 -1.826 1.2961 3.3432 -1.4277 -2.6024 2.2684 -3.2552 -1.6846 -3.6333 -4.0309 -2.4603 6.3775 -4.4611 3.1378 1.255 0.3514 3.2834 4.6062 3.271 -0.8983 -0.6103 -1.917 0.6165 4.2871 0.5452 -3.6487 0.4504 4.1082 -1.3277 -3.4211 -3.5735 -0.7755 -4.9397 -2.1419 7.0422 6.6788 6.436 5.4762 -5.1779 -4.5019 -5.5301 2.6836 3.8385 4.3015 -0.3688 -0.0524 -1.9073 0.1437 -1.3448 0.5409 -1.7317 -0.5699 -3.0402 -0.9901 1.7866 -2.5485 -2.888 -0.5126 -0.2961 -3.292 1.9312 2.7833 -1.3303 0.4683 -2.8171 -4.5989 3.0728 3.9249 -0.8554 -1.5987 4.0695 0.0441 1.802 2.2872 0.9535 2.7114 -0.1249 3.2587 0.816 -3.6633 -3.6948 -3.8259 -2.7847 -2.9822 -2.2567 -0.0042 -1.1405 1.1867 2.6859 -0.758 -3.3784 3.174 4.6934 0.087 -1.2295 -0.9931 2.1486 0.6021 3.7482 -0.8693 0.8869 -0.2126 2.152 0.526 -1.0617 0.6636 0.8085 1.3019 -0.492 0.9566 -1.2677 -0.5245 -1.7777 -1.8366 -1.2887 -0.2606 -0.6135 0.0505 -1.3785 -0.4216 0.8872 0.3615 -2.7239 -0.3758 1.0015 0.456 -0.5038 1.5555 -1.9496 1.7839 0.2954 1.251 0.2911 2.3379 2.452 1.1685 -1.3252 -1.8548 -0.5118 -0.6064 -1.136 1.35 0.2595 -2.1975 0.7171 -0.7718 -0.1533 0.2849 1.4234 -1.6417 -3.4595 -3.3244 0.5275 -1.1842 1.5434 1.8876 1.9264 0.2165 2.8686 3.0627 -1.3901 -2.3384 -0.126 -1.0671 0.9013 1.0623 2.4382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8A6200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.5009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17980187905364299607 10439779 11 18337376189530237242 11421498 54 17619623579909170289 11445158 3 16195139496374051276 11578080 2 18121216751463214223 12156800 1 16961490412953384843 12422481 6 17315377846521317499 13642711 20 17909859573140117337 13692114 37 18408316692876506211 14020679 6 18411419466775991617 14705955 166 17974269213308328392 15444296 121 18409443692395560668 15968369 153 17913757586014218924 17974551 9 18408040719130825620 19319366 153 18122058711013540477 20764821 26 18189897689594693852 35225 105 17605248848445054597 392239 28 18335991921813134169 469060 322 16976162385633507877 563151 40 16683743390652488150 9981440 41 17548940766385623304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 775.31 9.63 7.74 2.23 6.61 1.54 0.08 4.03 1.51 -5.66 3.32 -0.9 0.3 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1678.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.7 Conformer RMSD 7 2011.06.29 1.2 Diverse Conformer ID List 6 2012.02.08 1 69 19 55 21 17 2 80 7 103 50 53 104 121 45 67 83 100 41 44 22 114 129 77 61 99 49 128 65 82 79 47 52 48 88 73 113 13 122 112 84 70 124 6 94 74 63 66 111 108 98 72 35 34 117 106 57 39 31 54 40 62 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33 rings 6 27 35 36 37 38 39 rings 41 1 0 1 0 0 0 0 1 2