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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 -6.4252 3.4467 4.2493 1.9894 -0.4166 -3.2544 2.8229 0.2078 -1.6504 -5.6442 5.0865 4.7997 4.1898 7.1189 5.7787 6.227 5.1826 4.8969 6.5124 7.1898 3.9789 1.828 0.4714 -0.6661 -1.0785 -2.9873 -1.8136 -3.7837 -3.5194 -1.455 -2.8804 -5.1251 -3.2746 -4.8419 -2.1631 -3.5886 -3.2297 -5.916 -4.0878 -5.4101 -0.1314 -2.6336 4.6837 4.2154 8.1264 5.8338 5.8137 3.8994 5.3219 4.198 6.6544 6.2364 6.4951 7.1454 7.6384 7.8381 2.5796 3.3026 -0.8404 -2.9347 -2.2613 -5.3111 -1.9462 -4.4216 -3.7821 -6.9542 -3.6797 0.1806 -0.9632 0.7206 -2.8636 -1.5498 -3.0317 -4.6837 -1.8055 -3.1836 -2.1583 3.56 0.736 -0.3223 0.7588 -0.0872 -0.3932 0.2072 -1.0546 -0.7887 -0.6359 1.2786 -1.6259 1.5325 0.2748 -0.3703 0.6878 -2.0644 -1.0598 -0.4545 -0.9986 0.9503 -0.2194 2.1133 -1.2869 0.7527 3.3829 1.9644 -1.3353 -2.2877 0.6204 4.5039 3.0853 4.3551 -2.3959 -3.3373 -3.391 4.8978 0.2783 0.419 -1.768 -1.0527 2.2214 2.2435 0.7 0.0908 2.0044 -1.8018 -2.5976 -1.2975 0.3347 0.5194 1.3991 0.5716 -2.6257 -1.9164 1.5857 -2.2759 1.3477 5.5213 2.9774 5.227 -2.4475 -4.0984 5.5179 5.3389 4.8512 0.9518 0.1971 -0.7127 -0.7718 -2.3341 -0.7055 0.8901 0.826 -1.8396 -0.2547 -0.2345 0.6389 1.8218 -1.1181 1.0511 -0.3453 0.1308 1.0672 0.9003 -0.3297 1.8325 -1.2582 0.9101 -1.1148 0.3648 0.3507 0.8993 -0.0435 1.0141 -0.4934 0.5782 1.8488 -0.0405 -1.3797 1.0121 -0.2668 2.2204 -0.4741 -1.8133 -1.3606 0.5783 -0.6849 -0.2617 1.2279 -3.0385 -2.116 1.6405 0.0219 1.6227 -0.8778 1.9949 2.8272 -0.2355 1.8963 0.3994 -1.8431 -1.8116 1.8968 0.3836 -0.6718 -2.8525 1.4459 2.2249 -0.6545 2.8748 -0.1684 -2.5027 -1.6989 0.9044 -1.3444 0.3805 1.7878 1.9144 -3.8703 -2.9108 -3.2729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308F7CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.0127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 98.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10076449 9 18202849842966675783 10290309 65 18194395821750055451 10816530 145 18409439289747848657 12107698 1 18272649026846054408 12166972 35 17775562023225688060 12633046 712 17749676314898099754 12788726 201 18202571687224654019 13782708 43 18335979861593251754 14068700 675 18130790010375165117 14118638 360 17489587875146578058 14347332 77 18343585122701381196 14394314 77 18412259537189222707 14856354 85 17458333140050628251 14932701 244 18343587338793690871 15064981 194 18267010829529080188 15361156 5 18200293486093622586 16087824 20 18342461500462250669 16114785 44 17845933061200614361 17686467 74 18266179422960417762 18608769 82 18409445899702717936 2132832 1 17846210029907637028 24771293 8 18262795147455386808 27425 322 17543917158167750837 2747138 104 18059842940308646130 3504750 166 18341899657365478746 376196 1 16908348889916883997 4409770 3 18270966877293300661 4516262 110 9150358397063972355 497634 4 18114172051794246571 5080951 261 18114760290373097511 5171179 24 18338526214448326945 5969126 39 18272093773278692927 6086070 43 16988300745729476044 6700243 42 18044908329756062836 9555976 147 18124336032229449674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 816.94 17.99 5.49 1.95 19.85 4.19 -0.51 -13.29 1.92 -9.33 -1.34 -1.17 0.5 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1834.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 431.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 16 12 3 9 7 5 14 10 13 4 17 15 2 11 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 -0.62 13 0.36 2 -0.65 21 0.66 22 0.72 23 0.14 24 -0.3 25 0.13 26 -0.02 27 0.05 29 -0.15 3 -0.57 30 0.08 31 0.08 32 0.31 33 -0.15 34 0.16 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.18 41 0.28 42 0.28 5 -0.36 57 0.37 58 0.5 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.73 8 -0.57 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 17 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 2 3 21 anion 3 8 9 25 cation 5 8 9 23 24 25 rings 6 10 26 28 29 32 34 rings 6 11 12 13 14 16 19 rings 6 11 12 13 15 17 18 rings 6 11 14 15 17 19 20 rings 6 12 14 15 16 18 20 rings 6 27 30 31 35 36 37 rings 6 28 32 33 38 39 40 rings 42 0 0 0 0 0 0 0 1 2