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1 1 1 1 1 1 1 1 1 1 18 6 17 27 49 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 67 68 69 70 71 72 73 74 75 76 77 1.7979 -2.7115 7.3329 -4.8278 -0.9609 -0.4556 3.2268 -1.6851 -3.9795 0.6704 0.886 0.1368 -0.3708 1.9471 -1.0454 0.4013 1.955 0.7928 -1.5729 -3.0867 3.2757 -3.7716 -3.5843 4.0526 -5.0496 -5.1725 0.929 -1.704 3.8993 5.4159 5.2615 6.0078 -2.7675 -4.0944 -2.7544 8.043 -4.8444 -1.5931 -0.1485 0.9461 1.9358 0.3519 -1.3562 -0.0793 -1.1122 -1.9739 0.4332 1.0802 0.7995 -1.2356 -1.2578 -3.4769 -3.2607 -3.7948 -3.4756 -3.0421 3.5151 -5.3632 -5.6927 -5.8632 -5.5657 -0.0392 1.325 3.337 5.9393 5.7339 -0.7973 1.8665 8.0624 7.6586 9.0809 -5.065 -5.8043 -4.3049 -0.9186 -1.8914 -1.0329 -3.6567 -0.9673 0.6246 -4.5877 3.3993 -1.1725 -1.5784 -3.0271 -5.399 1.0682 2.4319 1.3067 0.2446 0.2484 2.2825 3.6405 -1.1096 -1.9767 4.6071 4.5512 0.6024 5.8241 4.4438 -0.558 4.8605 5.7393 -2.5404 -1.6772 1.79 -0.5832 1.7796 0.6095 -3.8093 -3.6449 -4.9148 -0.6055 -2.6988 -5.5472 0.3601 1.7127 2.5931 2.4373 0.7198 0.225 2.6304 1.7349 4.5125 3.8527 -2.7952 5.4833 4.795 3.7044 6.7161 5.894 3.4352 5.1354 -2.539 5.391 3.9789 5.2753 6.7327 -2.8915 -1.8026 2.7139 -1.5268 2.6997 -3.4703 -4.0033 -0.9555 -1.3657 -0.4102 -1.7785 -3.1323 -2.4589 -5.97 -6.3558 -4.8119 2.3749 0.3848 -1.0076 -0.7438 -0.1033 0.8727 0.4614 0.0779 -1.4876 0.4525 1.1751 -0.9828 1.2872 0.3732 -1.0514 0.3643 0.636 1.0053 -0.6469 -0.5397 -0.0296 -1.0267 0.8984 0.0502 0.8161 -0.4299 2.4189 0.4308 -0.4699 -0.267 -0.7915 -0.6879 -0.3965 -0.0987 -1.2644 -0.881 0.7392 -1.9127 -1.4597 -1.6065 1.4441 2.1356 1.2529 2.3463 -2.0906 -0.8511 1.0295 -0.471 0.2824 -0.076 -1.6816 -1.121 -0.6436 -2.1186 1.3096 1.5552 0.5873 1.7209 0.713 -1.1435 -0.1915 2.7918 3.1254 -0.5659 -0.1754 -1.1268 -0.1156 3.2808 0.1568 -1.5696 -1.1703 0.1909 1.0414 1.6601 -1.1609 -2.5882 -2.4996 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.5892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18334572421599153556 10462674 296 18052820536132006443 10930396 42 17615376571221058744 11062273 19 17183908506881212668 11331351 85 18196096766311733789 11386260 185 17764570403236508455 11621639 336 18409166611064970411 12522641 68 18194401091669627404 12788726 201 18260826025404063642 13540713 5 18040990697492386242 13590594 115 18265060317517666401 13692114 37 18123448515650141657 13757389 114 18412549803847690141 14068700 675 17842848986191770786 14114211 80 18126009252467112353 14294032 229 18337680732781751184 14556957 393 18044117841505372756 14790565 3 18121499059938348037 15361156 5 18191330315355917214 15400415 2 17978226063151667621 15444296 8 18271246139638726701 15705408 1 17618222153545013837 15927050 60 18263646169502478480 15979999 66 17907857658196259796 16090146 7 17697319517193533754 16988056 13 17689705781275743261 18365409 1 18336271154063400580 20505436 4 17896607172502087544 21344244 181 17838627656236174100 21365058 27 18124321510544990669 23559900 14 17544472415270118690 24771293 8 17694782218024543296 283562 15 18260265287364113234 3103668 31 18410577301225010629 3388396 114 17686365443713880340 4015057 19 17613722939079589602 4046055 25 18195530526065464100 4353968 344 18339369690781134524 4461854 278 18267041492191688825 6700243 42 17841188646498212692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 733.64 13.25 10.6 1.5 18.07 6.81 -0.39 -11.21 4.1 -24.39 4.08 0.08 1.4 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1587.329 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 36 88 48 92 46 68 67 94 44 81 57 60 31 29 70 91 69 51 90 16 15 63 71 38 42 39 53 96 49 20 41 74 21 86 79 87 19 17 77 30 62 47 35 10 83 93 32 85 45 78 56 22 66 34 73 58 72 5 64 55 26 12 61 11 14 24 18 76 59 13 97 80 50 6 9 75 95 27 8 40 89 23 65 28 52 84 25 3 4 1 54 33 43 37 82 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 24 -0.15 27 0.28 28 0.69 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.06 34 -0.04 35 0.11 36 0.28 37 0.18 38 0.18 4 -0.02 5 -0.81 57 0.27 6 -0.66 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 20 22 23 25 26 rings 5 4 9 33 34 35 rings 5 7 14 17 21 24 rings 6 21 24 29 30 31 32 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings 38 1 1 0 0 0 0 0 1 2