9620030 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 17 17 16 8 8 7 7 7 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 27 27 28 28 29 29 30 31 32 32 32 23 25 14 24 27 28 26 11 12 14 8 11 14 10 26 45 31 13 15 16 17 18 19 33 20 34 21 35 22 36 23 37 23 38 25 39 25 40 26 41 42 29 31 30 32 30 43 44 46 47 48 49 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 10 -1 9 31 46 27 2 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 3.9532 8.8708 -0.3653 -8.1753 -3.0879 2.2615 2.3329 1.038 -3.9265 -5.1576 3.0508 2.6616 4.4629 1.0482 2.6043 3.1114 4.8909 5.3945 3.0049 3.512 6.2546 6.7582 3.4587 -1.6195 7.1882 -2.942 -7.3802 -9.3849 -8.022 -9.3424 -6.0075 -10.4468 2.2531 3.1581 4.1752 5.0748 2.9582 3.8638 6.5752 7.4744 -1.3595 -1.6862 -7.6159 -10.1593 -3.7699 -5.731 -10.1593 -11.3822 -10.6376 5.2695 -1.3439 0.2199 -0.7102 0.4909 -0.3273 -2.5105 -2.1018 -0.7546 -0.2027 -1.433 0.9991 -1.4108 -0.8144 1.5696 1.7271 -1.4769 -1.3237 2.8942 3.0519 -1.4559 -1.3029 3.6353 -1.0345 -1.369 -0.3478 -0.1744 -0.113 0.7422 0.7884 -0.6495 -0.5314 1.0026 1.2838 -1.545 -1.2714 3.3356 3.6172 -1.5079 -1.2348 -1.5937 -1.7375 1.3155 1.4035 -1.4496 -1.4148 -0.3217 -0.0017 -1.605 0.4613 1.0685 -0.8052 1.2375 -2.2863 -0.2769 -0.4035 -0.6533 -0.5184 -0.6195 -0.1803 -0.1022 0.1226 -0.5673 1.162 -1.1949 1.4476 -0.9105 1.3367 -1.02 1.7402 -0.6177 0.2458 -1.1575 0.7076 -1.3984 0.2941 1.0743 -0.471 0.0362 0.2483 2.0002 2.0203 -2.1863 2.2634 -1.9485 2.3289 -1.8793 2.7775 -1.4325 -2.0622 -0.3214 -1.2921 -0.3133 0.2051 0.9975 3.0351 1.7943 1.9066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092CA3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.33 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18202270413039403111 11456790 92 18261670389608612867 11475781 23 13902190400654549901 12522641 24 18409450310043156980 12664476 115 18259980445412910069 13540713 5 17913473908152120926 13560911 43 18409163277505671753 14849402 71 18339076099110986884 15131766 46 17981322606150098933 15475509 35 17023167302617072962 1577012 14 17988079006465344581 15840311 113 16988558014049135522 19301679 30 18123183512242730930 20721686 146 14261054542093770290 21136928 126 15453103916176214653 21792934 111 18343295951882196209 24771293 8 17915435364577577720 249057 3 18343862221043471247 3178227 256 18409445873748466526 3711267 37 16271659914933299979 397830 11 18263651822365437291 439807 62 17168145615800091802 5104073 3 18265608956656543899 57359948 33 12679188210540965217 58083652 198 18339347640218576589 68570916 9 18270398425613380567 9962374 69 18339911697387427783 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.49 30.84 3.75 1.58 85.81 6.91 -0.16 -9.48 -15.53 -10.15 -0.57 0.67 -0.09 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 66 19 121 135 9 37 2 36 61 62 90 63 128 119 43 41 126 139 46 136 71 134 117 28 60 65 105 85 34 81 87 55 113 79 69 5 138 20 70 114 32 125 133 15 132 31 141 42 118 77 95 106 143 127 129 122 82 58 111 120 4 53 137 93 72 29 100 96 57 45 40 94 88 83 52 64 14 74 18 110 115 11 84 59 78 16 75 116 124 80 54 3 108 48 17 6 144 27 98 33 38 123 35 7 68 21 107 145 140 12 131 8 44 92 10 73 67 103 130 112 99 102 97 104 109 47 24 51 22 13 50 86 49 39 56 91 30 142 76 25 89 101 26 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 -0.51 11 0.13 12 -0.02 13 0.05 14 0.24 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.29 25 0.18 26 0.57 27 0.05 28 -0.04 29 -0.15 3 -0.29 30 -0.15 31 0.47 32 0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 43 0.15 44 0.15 45 0.37 46 0.06 5 -0.57 6 0.33 7 -0.34 8 -0.34 9 -0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 6 7 11 cation 3 6 8 14 cation 5 4 27 28 29 30 rings 5 6 7 8 11 14 rings 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 25 rings 32 0 0 0 1 1 0 0 1 2