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1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 7 17 24 51 1 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 83 84 85 -1.0136 1.3457 6.3549 -5.6404 -5.9027 3.6422 -1.7457 0.1456 1.5281 0.7529 2.6958 0.245 -1.1689 1.1022 0.8385 0.1227 0.5277 -0.9398 0.1406 -0.541 2.5106 2.7443 -3.1404 -1.3198 3.6187 1.3869 4.0207 0.7853 -4.0665 4.9007 5.0972 -4.5616 -4.4287 -5.2862 -5.4189 1.715 -5.7813 6.4909 3.0462 1.5527 3.9142 0.3202 -5.0983 -5.492 -1.8401 -1.0897 0.8011 1.8973 1.1261 -0.427 -1.1348 -0.9006 0.6481 -0.524 -1.5929 -3.5193 -3.2423 -0.8222 -2.3875 3.4963 1.3126 0.5203 2.2623 4.1188 5.7464 -1.2758 -0.1175 -4.2509 -4.0138 -6.4495 7.5555 6.1895 5.9671 3.6381 4.9599 3.8562 -0.0572 0.4842 -0.4579 -5.4385 -4.0065 -5.484 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-3.04 -1.9664 0.6926 1.1201 -1.1595 -2.7082 -3.2201 0.8401 -0.3213 -0.2615 -1.8019 1.1032 1.0269 -0.5275 1.1975 -0.4323 -0.2954 0.5085 -0.0706 2.9033 0.5593 -2.2366 1.7458 0.8743 0.9494 -0.0724 1.7006 -0.6725 -0.3506 -1.6933 2.7958 2.7922 1.4316 3.4403 3.7429 4.6854 -3.1656 -3.4679 -3.6352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.8519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.375 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 16298112007843071750 11049842 53 17539140849401835196 12128747 34 17048528934261266092 12422481 6 17679561587850234884 12788726 201 18192164706699529774 12988421 55 17836932574579356145 14340393 34 17762614397124146440 14394314 77 17908421356170751041 14705955 166 17037212279372225451 14790565 3 17907011034696519940 14955137 171 18188223030359707947 15131766 46 16125518408216106394 15200665 1 17332516282050492789 15439362 3 18338225085558598125 15950262 2 15328501189162210051 18393751 57 17328876899042154443 21796203 349 18120971384313458923 376196 1 17483423067161541636 4408954 87 16974785243674689593 56638632 10 18409740547465541947 6009941 240 17096373813624469743 6371380 46 17908987948330682684 79837 15 17328587726708660452 9896288 288 17619066132205104578 9981440 41 17688025736225101395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 845.38 12.44 11.43 2.35 4.31 25.2 -0.63 -12.75 -2.5 -14.74 -6.23 4.27 1.12 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1833.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 464.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 85 5 102 75 19 30 96 82 66 53 105 90 42 36 95 100 97 29 51 74 76 34 20 14 43 68 26 52 104 89 84 17 67 41 35 94 87 71 22 48 15 59 23 38 72 44 6 70 101 7 40 24 83 8 37 79 65 21 54 47 39 91 50 92 61 10 86 4 28 31 106 27 77 9 98 107 13 46 2 55 11 69 88 32 73 81 80 93 25 78 62 18 49 16 103 60 99 12 63 33 3 58 64 57 56 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.68 10 -0.49 11 -0.41 12 0.18 13 0.27 14 -0.18 17 -0.33 18 0.45 19 0.3 2 -0.57 20 0.3 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 0.69 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.06 37 -0.15 38 0.28 39 -0.04 4 -0.36 40 0.11 41 0.18 42 0.18 43 0.28 44 0.28 5 -0.36 6 -0.02 60 0.15 64 0.15 65 0.15 66 0.4 67 0.37 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 cation 5 6 11 36 39 40 rings 5 9 14 17 21 22 rings 6 21 22 25 27 30 31 rings 6 29 32 33 34 35 37 rings 6 7 12 13 14 17 18 rings 6 8 12 15 16 19 20 rings 44 1 1 0 0 0 0 0 1 2