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2.0783 3.0066 2.3122 3.1367 1.2495 2.3473 1.8333 1.4446 -0.068 -0.9738 -1.6467 -0.3532 1.0354 -0.0776 -1.3564 1.5904 -3.0089 -1.6078 -4.3037 -3.715 -4.4557 -2.0292 -3.1185 -3.6957 -0.0342 -2.4356 -2.3276 -1.274 -0.5691 1.4324 0.7384 3.658 2.4158 3.88 1.9479 -2.673 -3.0228 -1.8112 2.9165 2.3381 1.126 -2.6265 2.2341 0.2542 0.494 -0.0206 -0.9317 -0.5065 0.4275 1.2218 1.6343 -1.9398 0.1846 1.1247 -0.2019 -0.2755 0.035 1.1608 0.6907 0.411 0.3176 2.5747 -0.6776 1.4354 -0.4486 -1.3077 1.0407 -0.8431 -0.0985 0.2521 -2.036 -2.061 1.8367 -0.1765 -2.4646 -1.535 -1.4385 0.013 -1.3872 0.7586 -0.1037 2.1285 0.7975 2.2812 2.2257 -2.6847 -1.4695 -0.4126 0.6563 -3.2686 0.5281 -0.7649 0.6227 3.2951 2.626 2.94 2.3111 -1.0409 -1.5399 -2.1304 -1.2767 -0.4064 -2.7803 0.5347 -3.5226 -1.8686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB7ADC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.2466 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18263910077635830083 10165383 225 18408045117920816386 10290309 65 17822849767795303803 10581848 31 18041005063757129301 10673678 19 17024050278809773742 10675989 125 18270395134698508009 11093857 51 18114474417956524526 11112241 14 17556840722776018305 12107698 1 17561089073071661856 12156800 1 12581384555807805392 12422481 6 17969763328468569329 12741549 16 16701457841567381586 12788726 201 17095520660856503932 13617811 41 18040154011033466868 13782708 43 13829838154790802711 14020679 6 17167865305239339915 14040222 383 17313395565181128795 14114211 68 17822589226288415186 14840074 17 18410570665907025799 15183329 4 12319739176577256739 15264996 19 17983316840938226352 15324884 4 18122925367454441554 15328829 1 18273219695087815329 15439362 3 17608392433831104620 15840311 113 18131355220009203265 16728300 4 13828183213391606932 20642791 35 18411136948037299331 21033648 29 18339079423172743514 23559900 14 18336836376027367847 24771293 8 18337379564873735281 24771750 20 17388283361629491869 2818148 4 17910966738315212154 394071 54 18411132558929168481 4093350 32 17775567545915164373 57527306 92 17022913371835155380 77296 10 17488453251865654565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 795.89 17.27 3.54 2.66 25.59 0.19 -0.21 -1.15 -2.56 -3.38 0.82 -3.21 -0.75 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1712.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.4 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 53 70 32 3 56 9 39 61 73 67 37 22 78 75 31 63 41 6 72 38 25 19 8 65 71 59 20 17 26 55 64 77 76 43 62 66 45 54 34 52 47 24 12 35 30 46 58 48 69 15 74 10 44 50 42 28 36 49 16 60 68 13 51 11 29 18 27 5 33 14 7 57 23 2 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 18 0.28 19 0.41 2 -0.34 20 0.2 21 -0.15 23 0.12 24 0.57 25 -0.14 26 0.16 3 -0.34 30 -0.15 31 -0.15 32 0.3 33 -0.14 34 -0.14 35 -0.15 36 0.18 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 54 0.15 55 0.15 56 0.4 6 -0.34 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 8 -0.68 9 -0.57 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 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 19 cation 3 20 27 28 hydrophobe 6 10 13 14 15 16 17 rings 6 11 19 21 22 23 26 rings 6 25 30 31 33 34 35 rings 6 29 36 37 40 41 42 rings 42 1 1 0 0 0 0 0 1 1