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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 8.3653 -1.846 -4.5902 3.5439 -2.3643 0.729 3.1938 -2.4038 -1.0572 -1.0387 -0.2778 -2.6292 -0.5255 1.0076 -3.4907 -1.5668 -1.2632 1.4589 -4.3991 -2.4416 -3.1542 -5.2794 -6.5635 -3.3031 -6.1613 -0.7971 -4.8937 2.8004 -2.6881 -1.5095 4.4852 5.5004 6.4812 5.4626 7.4241 6.4053 7.3863 -3.209 -1.1409 -0.5969 -2.6541 -3.614 1.6124 -1.5672 -0.5641 -2.7881 -4.8286 -5.484 -7.0423 -7.2853 -2.4802 -3.1066 -4.2158 -6.9303 -5.9758 0.117 -4.4321 -3.2268 -1.1483 -1.1558 2.5436 4.3539 4.8194 6.5219 4.7029 6.3757 8.1203 0.7962 2.4144 3.7653 1.3209 3.2889 -0.1934 -0.8628 1.8836 1.364 3.661 2.3784 1.7802 0.0998 2.1282 4.0985 2.5377 -1.025 0.8247 -2.9598 -1.4366 -2.5243 -2.017 -2.822 5.4601 -4.2857 -1.7014 -4.2067 0.4694 -3.2006 -2.7893 -1.3751 -1.2561 -0.2661 -2.1354 -0.1551 -2.0244 -1.0344 1.3839 4.0481 4.4133 0.7383 2.1825 2.9177 3.6048 2.1339 -0.9188 -1.7699 -1.0903 -2.6105 -2.5621 5.9918 5.3587 6.049 -4.8602 -4.7464 -1.3922 -5.0803 -4.0442 -3.3135 2.9072 -1.5096 -2.4275 -0.8471 0.4268 -2.9105 -2.7087 -0.9477 -0.3085 -3.8647 -0.1672 1.9939 0.2615 0.5109 1.2968 -0.1977 0.2009 0.786 0.7571 -1.7033 0.0974 1.1902 0.2779 -2.477 -0.4242 1.0427 0.3508 0.1984 -0.3064 1.1217 1.3165 0.8985 1.1822 -1.5517 0.3978 1.4737 -1.4339 -2.0563 1.6952 0.5955 0.6558 -0.4868 -0.3662 -1.5089 -1.4485 0.3514 1.8035 0.1261 -2.0401 -1.9708 1.6195 -2.2361 -2.3113 1.0902 2.0894 0.5758 2.2779 0.5309 0.4139 1.969 0.7668 0.6578 2.1578 -2.0531 -0.0413 -1.8576 -2.9364 -4.3405 0.8591 1.9714 2.5957 1.4919 -0.5447 -2.3518 -2.2441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396583A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.5644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.908 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17988368062086655318 10764073 3 17560815341857662783 11331351 85 18268995461360208811 11991303 11 18117270359644603517 12160290 23 17832378174073105041 12422481 6 17846500387035301867 12633046 712 18193258729712242814 13673619 4 18339360880690178842 13690498 29 18412543228348049510 13692115 46 18272099253308875391 13757389 114 18265902350009511980 13785724 45 18268152144331484723 14675019 173 18041278876743915941 14955137 171 18193560197561561803 15064981 194 18198924543311566624 15347591 1 18339083684482173994 15361156 5 18271518775578263118 15721738 202 18042125509139876166 16992752 21 18337401542690419662 19301679 30 18339355395927173850 19319366 153 17753610144643680354 21133410 230 18128559097204302543 21716022 299 17608104366031218637 22440779 20 18336276711908700801 25269216 80 18260270780949180978 3380486 145 17839146917866623917 3552219 110 18115036310556271148 4058900 60 17621883089131759961 44880168 125 17489868246027323238 504843 32 18119238468458164925 513202 73 18412830204645292123 5265222 85 18200027310044492056 56633871 153 17986670570314087639 57816373 69 18052256486340631063 5912855 24 18261388884952811978 6898599 12 18339925918588568948 7237137 82 18334571326851471350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.62 17.38 6.62 2.11 33.99 4.89 -1.69 -16.07 1.85 -15.07 0.37 -0.22 0.49 2.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1579.987 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 76 16 66 8 84 91 69 70 24 44 82 81 90 88 29 38 46 62 71 59 63 4 60 49 28 53 77 58 64 9 54 55 68 89 43 83 42 86 36 79 75 78 13 35 73 87 21 31 10 26 85 50 80 18 57 14 37 27 39 5 19 12 61 67 41 34 25 7 17 40 56 11 65 45 22 33 30 47 48 74 15 6 51 72 20 32 52 2 3 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 0.44 11 -0.14 13 0.31 14 -0.15 15 0.57 16 0.28 18 0.4 19 -0.17 2 -0.68 20 -0.15 21 0.03 22 0.14 24 0.06 25 0.14 26 -0.15 27 -0.29 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 0.44 32 -0.14 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 43 0.15 46 0.15 5 -0.66 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.37 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.73 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 19 22 23 25 27 rings 5 5 8 9 10 11 rings 6 17 20 21 26 29 30 rings 6 32 33 34 35 36 37 rings 6 6 9 11 13 14 18 rings 37 1 1 0 0 0 0 0 1 2