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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 4.1977 -2.4107 -5.7202 -6.4503 -7.2522 2.4953 -1.5492 5.5456 2.2077 1.7202 0.7434 0.2293 -0.274 2.5337 2.0196 1.9552 3.9217 4.55 -2.5213 -3.767 6.3617 -4.5365 -4.1684 -5.3392 -5.7073 7.3168 6.2102 -6.1087 8.1205 7.0137 7.9688 -4.8774 -5.9698 -8.4589 2.8114 1.9719 0.4772 0.6677 -0.389 0.08 -0.4544 2.1879 3.6233 3.0288 1.34 0.9243 2.4978 4.4424 4.0734 -1.661 5.7229 -4.1775 -3.5737 7.445 5.4939 8.8641 6.8966 8.5944 -5.3261 -3.8796 -4.8442 -6.683 -5.9503 -5.0027 -8.6695 -8.3956 -9.2785 -0.3363 0.946 -0.1758 -2.0949 -1.7357 1.5466 0.9407 0.0876 0.944 2.7846 0.4603 2.4017 1.5366 1.8854 3.8291 3.2919 1.7193 0.3675 0.6937 0.0523 -1.0664 -0.7318 0.2363 -0.3637 -1.3317 -1.1832 -2.0875 -1.1477 -2.3211 -3.2255 -3.3421 0.6394 -2.2322 -0.9872 0.0372 3.2393 0.0407 -0.3762 3.3049 1.8554 2.1823 1.4419 1.9698 4.2282 4.6842 3.3108 3.972 2.2652 2.3025 0.5913 0.7754 -0.8485 0.8853 -0.3951 -2.071 -2.4122 -4.0216 -4.2282 0.6697 0.2024 1.6727 -2.8686 -1.2703 -2.7455 -0.7713 -0.0543 -1.5876 -2.0405 2.172 -2.6001 1.7267 -0.9 -0.5525 0.0192 -0.1654 0.7572 -0.7207 0.7448 -0.8129 0.3478 1.9321 0.3711 1.7986 -0.8077 -1.0993 0.9751 0.4808 -0.093 1.3404 -0.8423 -1.3058 0.8769 0.9169 -1.031 -0.4462 0.9887 -0.9592 0.0506 -3.4121 3.0623 -0.7728 0.8915 -1.6886 1.7234 0.0346 -0.8952 -1.7557 1.21 2.8739 2.0307 0.2039 0.2727 2.1616 2.467 -0.0153 -1.726 -0.9266 0.5631 2.3571 -1.4726 1.6545 -1.8401 1.7749 -1.6889 0.1065 -4.4106 -3.5278 -3.05 3.5966 3.5859 3.0932 0.2794 -1.3418 -1.1769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F78200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.9142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12031788071688042989 10670039 82 15792004554904243141 10930396 42 14836121036380951299 11410812 94 16153984631288495478 11475781 23 14129353922859398084 12013929 112 16660916674276335247 12218070 45 16199569356224634494 12616971 3 17202778115088805625 12975358 362 10735885014175813227 13782708 43 18335141998808158484 14617042 71 8430324554418800799 14664723 55 13334742293012689454 15064981 194 13695885731068073697 15320294 125 16988559130635469733 15326921 28 15911106876172599627 15510800 12 18338527356898954558 15519825 34 15913030049940914734 15530120 55 15287361810626767462 15803439 3 14490488473799792416 16096371 109 17914323843578782072 16993427 108 18272082744019227658 18603816 31 18060129977790848495 2026 5 18337106774321416886 21033650 10 16443344231098127589 21344244 78 16200157607783443048 23559900 14 18042689575457987129 23569943 247 18341898467923567883 32027 91 18341327885406247768 3383291 50 18412547608856788218 38570 142 12829491428578079324 3986486 107 12613045951255618298 406291 66 18339924806255641502 4112364 45 13686003337742917402 4169191 19 8502655900311789307 42767 23 17313104112790147586 4403749 210 11743832561139187413 44880168 125 18262234534291403727 44880568 143 17240202119169678268 474113 269 18202561761676110255 50009960 94 15840400744817492997 504579 68 14996279227843564175 5080951 261 16917065500527435825 5104073 3 16271651216864655177 5109719 28 10303815388637491882 5364581 5 12823002167075716211 5718773 13 18409167676190134982 6712543 237 15913332334255714014 9689198 14 10159690322843450974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.41 25.56 3.8 2.39 3.17 0.94 -0.3 -31.14 -3.13 6.61 0.99 -4.33 -0.22 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 19 43 17 6 18 46 1 14 38 7 15 5 16 20 11 34 29 22 37 23 26 31 10 45 12 42 24 21 41 13 28 40 33 25 44 3 39 36 35 8 4 32 30 27 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.27 13 0.3 17 0.33 18 0.57 19 0.54 2 -0.57 20 0.09 21 0.12 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.28 4 -0.36 5 -0.36 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.73 8 -0.55 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 6 20 22 23 24 25 28 rings 6 21 26 27 29 30 31 rings 6 6 9 10 11 12 13 rings 6 6 9 10 14 15 16 rings 34 2 0 2 0 0 0 0 1 4