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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 2.8756 -4.2877 -4.172 0.4464 0.6825 -0.8138 -0.0203 1.3184 2.8572 0.9785 -1.4665 3.5115 1.6377 3.1475 3.2624 -2.7584 2.8752 4.0214 -3.8177 3.2469 4.3933 4.0059 -5.16 -4.5486 -3.5147 -2.9135 -1.8707 -2.2174 -0.537 -1.2338 0.0713 1.234 -1.4006 -0.0931 0.085 0.8789 3.2647 -0.1066 1.2955 -1.6885 -0.7943 4.603 3.205 1.2223 1.4058 3.5889 3.5768 -2.5302 -3.1899 2.2864 4.3304 4.9841 -3.721 4.2951 -5.6486 -5.9183 -5.3512 -4.0741 -3.9869 -2.711 -2.4624 -3.7033 -3.2499 -0.2063 -1.4809 0.8757 2.8688 -3.2099 -1.2494 3.5518 -2.3186 -2.3475 -1.3711 -1.7788 -1.6177 -2.7099 -3.4948 -1.1997 -2.2643 -2.1468 -0.6452 -3.0888 0.6927 -1.0923 -2.5523 1.5838 -0.2012 1.1368 -0.495 0.2927 1.32 2.0813 3.0737 4.381 2.7123 5.2741 4.8142 -3.1465 -1.9498 -0.3241 -1.5442 -0.7985 -2.6062 -2.7518 -3.7347 -4.2624 -3.9583 -1.1741 -0.1846 -1.2976 -2.9819 -1.785 -3.1373 -2.3616 -3.965 1.0618 -2.1315 -0.549 -0.7822 1.8308 0.1812 -1.1848 0.8053 -0.4015 2.0235 0.818 1.378 2.6054 4.7134 1.7058 6.2977 5.4708 1.2253 0.0122 1.255 -0.4047 0.3806 0.4906 1.3081 -0.882 -0.7335 -2.0618 1.1678 -2.0655 -3.3614 -3.2037 0.3657 1.8827 0.2909 1.4474 0.9365 1.2977 2.454 2.3794 0.5181 -0.636 -0.1652 -1.3492 -0.9023 -0.5793 -0.7994 -0.1691 -0.099 0.8109 -0.3285 1.0397 2.3725 -1.1132 -0.4746 -2.2131 -1.8267 0.4166 1.9004 -1.9548 -2.3479 -3.6714 -4.1565 -4.1392 -3.0095 2.6702 2.3812 -0.5431 1.5205 3.2964 2.0358 3.1631 1.2276 0.132 -1.1795 -1.3407 0.5321 0.3876 -2.0609 -1.9022 -0.6419 -1.0363 0.0882 0.2158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043255FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18339355250098576370 10864689 126 18048878499236089093 11059048 146 17471591927378737053 11285246 1 16326569236849248710 11828532 37 17968373572163415115 12128747 34 18192135020186513538 12788726 201 18116739342794334879 13617811 41 17681840609831709565 14081887 123 18262515884444511047 14114207 22 16966021594681545135 15420108 30 17190667195675964068 15961568 22 18194405712763884148 16120349 306 16682048566307287233 161222 619 18340196513885637501 17818456 19 17968652705481233210 19319366 153 16752984035034390141 20531524 4 18266180539208854444 20764821 26 18261121772325113245 21133410 32 17475565652533107990 21591340 35 17043437649509824416 21860390 5 17976827806519639190 22121540 332 18343582941649318524 238918 7 18271512144233062946 24941158 1 17131560444496139310 469060 322 17986088924415162591 508706 21 18266459806424714417 550186 7 18339350895276018982 6004065 56 18338221770386573559 86090 222 18050853221624300537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.86 9.09 6.86 2.67 2.71 6.94 1.45 -1.9 -1.95 6.51 -0.17 -3.84 -1.86 4.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.97 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349 Conformer RMSD 7 2012.05.21 1.8 Diverse Conformer ID List 6 2012.05.21 1 19 76 43 63 109 33 59 4 65 30 62 24 70 27 96 7 61 58 34 51 95 22 105 5 101 78 89 14 12 69 23 75 40 42 83 10 99 85 3 57 84 18 55 11 37 9 20 46 102 2 47 41 26 71 97 88 80 48 103 6 79 25 17 90 108 98 31 53 104 39 67 74 50 38 77 93 15 16 21 13 54 81 45 8 73 36 56 52 64 44 28 92 94 29 66 107 100 91 35 72 82 68 106 86 60 49 32 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 11 0.09 15 -0.14 16 0.06 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 0.3 26 0.14 27 -0.14 28 -0.15 29 0.16 3 -0.73 30 -0.15 31 0.16 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.62 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 6 -0.19 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.2 8 0.09 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 donor 1 4 acceptor 6 15 17 18 20 21 22 rings 6 4 27 28 29 30 31 rings 6 8 9 10 12 13 14 rings 31 4 1 3 0 0 0 0 1 2