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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 -2.6681 -3.0441 5.6734 -6.512 1.8492 -1.4706 1.0662 -3.6026 -5.8213 0.7268 0.5536 1.7639 3.2751 -0.4955 1.2602 1.8943 3.7204 4.2894 0.388 -1.0495 2.5173 2.3649 -1.2945 -2.7417 3.7741 0.5065 3.4031 4.8203 4.6357 -4.6235 -5.7887 -4.6967 5.4212 -6.3823 -3.7124 2.7024 1.3752 -0.3124 0.5205 3.6156 -0.2167 -0.9417 1.2084 1.561 3.0393 5.3152 3.989 4.3651 -1.6395 -0.7334 -1.033 3.9534 0.8753 -0.5821 0.8226 3.2083 5.786 -3.6314 -2.8071 4.6624 5.1759 6.351 -6.0952 -7.4751 -6.0473 -2.6875 -3.8259 -3.8396 -2.6021 1.7251 -3.0444 -0.1554 2.6894 0.0229 -2.4726 -0.3405 0.9506 1.0696 2.0938 2.073 4.6334 0.8974 -0.3192 4.0942 5.8097 4.4479 -1.3822 -1.3858 -0.7571 -2.1229 -2.2666 0.5612 -0.167 -3.7922 -2.9152 -0.9492 -2.303 -0.0474 -0.7415 0.9949 -4.4257 -1.934 2.0608 1.6544 2.7484 2.7591 1.6803 4.5812 0.4197 1.8659 4.6362 4.3043 6.2264 4.2615 3.9502 6.5391 -1.7533 -3.2037 -1.7552 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11763715 3 16625418043397991438 12422481 6 17912078357060604490 12633257 1 18262532415985058883 12788726 201 18121501255325499990 12988421 55 17979057616196526492 13140716 1 18337955717688168847 13257819 101 14117222906999192419 13540713 4 17895738656800043645 13540713 5 18057874939065069111 13782708 43 17167864114906235563 14114211 68 17824003267567406300 14739800 52 17844527918872412553 14849402 71 18411144662231462952 14955137 171 18338804407605306166 15081414 286 18341612569203661102 15347590 135 18041831811118940642 15475509 8 18059033700204153598 15927050 60 18051415364313105030 18393751 57 17831299772083917281 19319366 153 18124881419482094797 20642791 268 18201999897964533215 20739085 24 17984718717946239519 21796203 349 18264788583458516634 21987483 16 18192443081416780091 23559900 14 17675925391934086805 244849 19 17604691340426304941 25147074 1 17986663973301609895 392239 28 18044661897133040171 4149490 64 18188499081884637163 44802255 64 11094439063771648602 563151 40 17902249028504522756 563151 74 18193284206804083089 58083652 198 18263628607360476242 6009941 240 17169827761110736647 6058803 2 18057027215289129262 79837 15 17471566007562640592 9896288 288 17401754234702094410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.9 13.2 6.7 1.86 14.88 6.03 0.21 -3.41 -9.58 -14.31 -1.82 1.8 -0.36 -3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1459.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 74 76 17 44 25 59 71 58 67 77 79 52 68 70 20 14 51 63 13 69 64 60 41 12 80 40 36 45 28 72 15 27 53 38 55 54 9 50 33 18 62 19 7 10 43 73 30 24 47 32 21 26 42 49 29 46 31 56 23 61 5 81 39 78 48 34 35 57 8 66 2 82 22 11 75 16 37 65 6 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.16 11 0.21 12 0.21 13 -0.19 14 0.3 15 -0.16 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.02 40 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.69 52 0.15 56 0.15 57 0.15 58 0.37 59 0.4 6 -0.66 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 30 31 32 rings 5 7 15 19 21 22 rings 6 21 22 25 27 28 29 rings 6 6 10 14 15 19 20 rings 35 1 1 0 0 0 0 0 1 2