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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 1.9968 -2.2348 -2.8721 -9.1124 -0.6948 -2.5442 -4.6089 -0.2557 1.0486 0.6258 -1.215 2.4123 0.6632 -1.9547 -3.0303 3.3153 2.7413 -3.3173 4.5474 3.9734 4.8765 8.5007 8.9687 8.4078 7.8934 8.2505 6.1388 -5.6159 7.2 -6.8836 -5.3393 -7.8748 -6.3305 -7.5983 -10.078 -0.1571 0.9705 1.042 -1.2588 -0.9343 0.3444 0.032 -3.6067 -3.68 3.0718 2.0508 1.9911 5.2409 4.2155 -4.9183 9.2357 9.4094 7.7664 8.7681 10.0511 6.8063 8.3368 8.8805 7.3369 -7.1067 -4.3835 -6.1145 -8.3204 -10.3071 -9.7739 -11.0032 4.9562 4.2667 -1.2794 -1.5259 2.6256 0.9189 -0.1527 1.3619 2.1072 3.2038 0.9619 1.4047 4.6311 3.1404 2.1611 1.3541 0.8219 -0.2633 0.7207 0.1885 0.1376 -1.7238 -2.3856 -2.9059 -4.0687 -3.733 -0.5107 -1.1494 -1.0557 -0.8434 -2.4363 -1.8241 -3.4169 -3.111 -2.5765 0.5984 2.4965 3.0978 1.6943 -0.0041 5.3247 4.784 1.9122 2.6637 1.8045 0.8513 5.8803 0.6896 -0.2612 0.7484 -0.9915 -3.1529 -2.7185 -1.79 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14908180846464047363 11607047 74 18189903205140571036 11672396 167 18269549607016633503 117089 54 18410579453036047098 12013929 27 18114462259078189454 12013929 94 18341614790535488534 12539747 164 18337113341384168601 13248334 5 18049723219945042612 13692115 27 18408037403432351732 13782708 43 18115580608437247823 13947947 140 18261109651727366206 14347424 109 17987239022626751241 14359421 15 17676763197676908506 14664723 55 8214145196377504238 15152005 304 18410866481353198198 15198563 99 16370992006809509919 15347591 1 18410573981274456148 15419008 145 18272379668563209577 15467298 65 17901658268812544090 15684393 108 18187368766139173014 15773216 30 18190465059708572188 15779827 34 17345205398308857310 16067689 68 17775014453165499715 19301679 30 18342462500255596910 19303781 99 18341037592787917158 19841028 212 18335701671870351274 2026 5 18261108556484708691 208703 8 18409443683319868058 20982279 24 17968674760528597691 21057603 238 18113610154867221623 21130935 74 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Diverse Conformer ID List 6 2012.05.21 1 48 42 56 71 68 47 64 19 91 82 15 55 75 6 60 54 88 83 94 18 22 89 69 38 45 51 52 90 39 84 77 41 26 29 79 92 13 33 27 50 53 66 25 17 67 62 93 30 81 85 21 23 80 70 78 31 58 72 76 16 74 49 59 34 10 24 65 28 9 7 12 20 5 57 44 61 35 86 43 63 73 32 37 46 11 14 3 36 87 40 8 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings 35 3 3 0 0 0 0 0 1 4