114777 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 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 26 26 27 28 28 29 29 30 32 33 34 35 35 37 37 38 38 40 40 13 25 15 27 14 53 17 55 30 59 31 60 32 61 33 62 34 63 36 39 64 41 65 14 16 42 18 43 17 20 44 19 28 21 45 22 46 47 23 26 23 29 24 48 49 25 33 50 27 34 35 30 32 37 31 51 36 52 31 36 38 40 39 54 41 56 39 57 41 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 13 1 14 16 42 1 1 14 3 13 18 43 1 1 15 2 17 20 44 1 1 17 4 15 21 45 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 3.9823 -3.8439 2.9366 -3.1473 0.4388 2.9353 -0.6106 4.5991 -5.6807 -1.3362 7.9901 -8.1792 2.5762 2.3063 -2.5413 1.9838 -2.5878 2.8721 0.6177 -1.6365 -3.4639 4.2253 -0.261 -4.7067 4.6941 0.2988 -4.8226 2.6978 -2.0845 1.0276 2.168 -0.4997 5.0288 -5.7637 5.9627 -1.2608 -5.9932 6.2896 6.7578 -6.9265 -7.0426 2.1711 1.24 -2.1872 -1.5828 2.1999 2.947 -2.9044 -3.7378 0.0371 3.6974 -3.0939 3.8774 6.3293 -3.1178 -6.0786 6.9094 -7.748 0.9596 2.5572 0.0062 5.2853 -6.5023 8.4008 -8.0872 0.1249 0.224 -0.6733 -1.0378 5.187 4.2412 5.0258 -4.655 -4.258 3.2386 -1.9376 -0.5981 -0.0547 -1.0714 -0.3315 1.2947 -1.4768 -2.4308 1.6518 0.7889 -2.6032 -2.2863 0.6714 -2.0586 -1.0388 3.1107 -0.6994 2.2186 1.7414 3.9774 3.5336 3.6513 -3.4187 -2.9239 -0.9207 2.866 -0.2082 -3.3013 -2.0524 -2.4342 -1.0765 -0.4202 -1.1761 -0.7109 -1.8596 -2.9047 -3.075 -3.1656 -3.2877 -0.3688 2.0054 1.7146 -0.508 0.0526 -1.7879 0.8519 -4.1836 -3.1051 5.6434 5.1255 5.4849 -5.3116 -4.6938 -2.8181 0.3614 -0.0117 -0.027 2.5447 -2.5147 1.2196 2.3865 -1.1482 0.4719 -0.0395 -3.1737 -1.4672 1.6943 0.2116 1.3261 -0.2587 0.5106 -1.2757 0.921 0.0384 -0.6969 -0.7317 0.2782 -0.2555 -0.0804 -0.1528 -0.043 0.238 1.1856 -1.5236 0.9207 1.4915 -0.995 0.0881 0.2322 -0.7262 -2.0066 0.8214 -0.4981 -0.9009 0.8282 1.1185 -0.7424 1.5474 0.7119 -1.4883 0.1954 1.8051 0.0257 -1.5432 -0.1519 1.5535 -1.9243 2.3664 -1.0434 -3.1328 1.0483 -0.6392 1.0673 1.8981 2.5092 -0.5582 0.2624 0.2448 -1.5112 1.8248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C05900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.2005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18187075200386113538 10462674 369 18410577267308695758 11227688 84 18126828439705215894 117089 54 18335712653938924211 11756154 67 18410580556873589223 11991303 11 17098321014547070293 12107183 9 18272661134480149139 12633046 712 18411410687910656141 131258 38 17986665081361299041 13673619 4 18408888421083690988 13690498 29 18262235513158643686 13785724 45 18408606980978506077 14068700 675 18131079224824862659 15064981 194 18051707551392686116 15320295 44 18116725006810510910 15324884 4 18047717564543262724 15448158 6 18410012126146304887 15538507 32 18336554923554304278 15721738 202 17530972392777113654 15776043 110 18337687321662406875 15911013 46 18410858802008552371 16090146 7 17188121294367799872 17909252 39 18341328895583788978 19246450 95 17983877596732266761 20505436 4 17056682817739789212 20775530 9 18336815433925165868 21049683 271 18335991947356299236 21716022 299 18042143075113324332 2260408 40 17916855945662621024 25269216 80 15719113561571171879 3117164 225 18412544336750110513 32027 91 18411125957806994895 3737641 26 18409721898242789076 3886686 26 18411421688196963857 4144715 1 18042124427256205185 42626532 9 17983840208878417810 44426695 248 17411645509814184865 44880168 125 17346031161283931654 57816373 69 18343303682528144847 6697151 62 18129078105268002013 70251023 43 18408608054609716544 86090 222 17241321512422451139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.33 17.74 6.8 1.87 7.93 5.55 0.43 -26.44 -2.2 -3.64 -0.44 0.26 1.6 2.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1738.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 401.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 27 49 31 47 43 55 21 14 41 45 15 60 4 40 37 36 26 44 42 58 54 5 52 50 10 59 39 51 56 23 57 46 34 24 8 48 19 20 32 30 13 53 17 7 11 29 22 2 28 12 16 33 38 18 35 3 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.36 10 -0.57 11 -0.53 12 -0.53 13 0.42 14 0.28 15 0.42 16 -0.14 17 0.28 18 0.14 2 -0.36 20 -0.14 21 0.14 22 -0.14 23 -0.15 24 -0.14 25 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 0.08 31 0.08 32 0.09 33 0.08 34 0.08 35 -0.15 36 0.54 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 -0.15 41 0.08 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 18 22 25 rings 6 16 19 26 28 30 31 rings 6 2 15 17 21 24 27 rings 6 22 25 33 35 38 39 rings 6 24 27 34 37 40 41 rings 7 19 20 23 26 29 32 36 rings 41 4 4 0 0 0 0 0 1 998