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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -0.7543 -1.265 3.5829 9.8356 2.0587 -4.0103 4.2939 -4.6414 -5.647 0.8705 -1.1946 0.5333 -0.3311 -0.0496 -1.6963 -0.0364 -2.8107 3.3505 -4.5925 -5.6309 5.7023 -6.5592 6.4945 6.2991 -6.1623 -7.8623 7.8835 7.688 8.4802 -7.0687 -8.7686 -8.3718 10.38 1.0937 -2.0115 1.4162 -0.207 -1.173 -0.3963 0.7475 -2.0423 -0.8771 0.5455 0.495 1.9511 -2.5042 -3.1877 -1.0536 -4.2282 3.9326 6.0421 5.7529 -5.1513 -8.1946 8.4955 8.087 -6.7593 -9.7836 -9.0775 11.4693 10.0708 10.1489 0.6407 -1.9762 -1.1362 -0.2936 -0.052 1.8842 0.1664 2.4948 1.709 -0.499 1.5008 0.4673 -0.6419 1.7752 2.7919 -1.5208 2.5209 -0.412 0.6936 0.6017 0.0489 -0.4796 0.703 -0.7207 -1.7688 -0.2472 0.5875 -0.8363 -0.1822 -2.8258 -1.304 -2.5934 -1.0961 -1.4808 1.0064 0.6791 -0.0037 -1.0831 2.3957 2.331 3.4819 3.2875 -2.4023 -0.9682 0.6107 1.85 3.4527 -2.5356 0.0568 0.7426 1.306 -1.2555 -1.9863 0.7501 1.0994 -1.4492 -3.8303 -1.1233 -3.4163 -1.0738 -2.1427 -0.6809 -0.6627 -1.9336 1.4275 -0.1722 0.0695 -0.5955 -0.3914 0.4205 0.7894 0.7634 0.3929 1.9018 -0.1859 1.3689 -0.2389 -1.3964 -1.2493 0.4624 -0.9049 -0.0125 -0.336 0.0748 -1.2795 0.6626 -0.2801 0.5146 -1.2245 0.7177 -0.2258 -0.1954 0.5994 0.2443 0.8746 1.1993 0.9333 2.5163 2.5611 0.3659 2.203 0.8591 0.5396 -0.7746 -1.1096 -2.1779 -0.6924 -2.0581 -1.6843 -2.7004 -1.6992 -1.1474 -2.0627 1.4267 -0.6159 0.7931 -1.9621 1.5189 -0.4692 0.9411 0.3107 0.7657 0.7816 1.8615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CD5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18130791174079141490 10162869 55 17313104164423959722 10674148 151 11959723859844114038 11478447 183 18040992960855391383 11497681 19 18041275487297683934 12082328 90 18201158762926641269 12107183 9 11959726075388082665 12144603 126 17967814908761324185 13422730 43 18334289856296497688 1361 4 18337953381063013995 13673619 4 18202279221632555849 13690498 29 17967523576887397597 14279260 333 16128383635868067823 15461852 350 18335425643328760332 15728490 51 18334013895889100191 16992787 43 15554452881664038166 18335252 98 18272373053506308622 18608769 82 18273494580746053998 20105231 36 16917071053476343126 21150785 3 18113338617400425712 21781051 124 18272370897274308226 21792965 131 17095509695968788194 21927370 108 16917074339184749936 23569917 315 18339647720931017410 23729398 52 18045230581427711293 2747138 104 17917706903048586809 3178227 256 17203610397423380443 335507 130 18343301474629513806 3525247 94 18261949649706869922 395649 100 17603872242760536283 4339292 15 18342165692356389799 437795 160 18409438199253234736 5381727 24 18259701182660945738 54039377 194 18187930625492673147 58260988 521 17988646311262474479 999808 66 17632578249615289021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 32.64 2.57 1.31 36.83 0.56 -0.03 -17.16 1.69 -6.23 -0.28 0.77 0.02 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 43 31 54 21 42 25 24 34 44 55 53 48 36 32 50 40 33 18 52 41 8 30 9 5 49 38 39 4 37 29 10 46 28 27 35 7 47 45 22 16 15 51 11 12 13 17 20 26 23 2 14 6 19 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3