138527 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 8 8 8 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 14 20 46 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 15 16 17 42 18 43 19 44 19 45 20 1 1 1 1 2 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 1 1 1 1 2 1 1 1 2 1 2 1 1 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 -1.783 -7.6501 -7.2999 4.2612 5.5999 3.0823 6.7894 1.7677 8.1068 0.5911 9.3007 -0.7243 10.6138 -3.0279 -3.3798 -3.9433 -4.6472 -5.2107 -5.5626 -6.8841 4.0699 4.3342 5.7671 5.5435 3.2595 3.0106 6.8255 6.6536 1.5825 1.8469 8.2264 8.0798 0.4952 0.78 9.3219 9.1997 -0.6578 -0.8852 10.6386 10.7605 11.454 -2.7078 -3.674 -4.9047 -5.8922 -8.5387 1.2632 0.0086 -1.9324 -0.3199 0.2799 0.643 -0.6559 -0.0172 0.02 0.9548 -0.8982 0.3295 -0.2178 0.7503 -0.5072 1.4869 -1.0279 0.9661 -0.2914 -0.8344 -1.2287 -0.6286 1.2132 0.5472 1.539 0.9682 -0.9512 -1.5713 -0.9027 -0.3592 0.9467 0.2986 1.2948 1.8579 -1.1921 -1.8162 0.0393 -0.5685 0.0627 0.6867 -0.8924 -1.1002 2.467 -2.0067 1.5731 -0.3669 -0.6198 1.1778 0.0481 -0.1888 0.2506 -0.0318 0.0247 -0.4559 0.4123 -0.3278 0.1519 -0.776 0.5044 -0.3614 -0.8521 0.3903 -0.591 0.6514 0.1608 0.4323 0.3953 -1.2391 -0.3017 1.3131 -0.6387 1.0131 -1.0309 0.6129 0.1641 -1.495 -0.1624 1.4728 0.7111 -0.9216 -0.904 0.7424 -1.8312 -0.165 1.5622 -0.0947 0.312 -1.4652 0.7745 -0.9874 1.2406 1.3557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00021D1F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.4124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17203328901119448574 10299344 5 18408324385073132540 106641 1 18413669124239200808 11315181 36 18410575081017373849 12091667 2 17313103025361243588 13668630 136 16732985336270326475 13964095 4 10881399842061534813 14123256 10 17240482503308648986 14251764 18 18412263952098857676 14251764 46 18410573985151451139 14344974 52 8862651387939880235 14729087 3 11815898950562846186 15461852 350 11530489934212122201 15510794 2 18200876184538864390 155225 1 11743846854879934779 15690457 1 17894629258447247002 15716309 27 18410856576835645589 1818759 1 18041001730910025866 18335252 98 18412545389154384334 20621476 8 11887957649219681080 21095086 128 18113898248309608274 21095123 145 17131831005876502926 21150785 3 14562530678642511962 21267235 1 18334575742188972340 21315763 28 18334013887505095372 21360443 89 17774432898041460591 22224240 67 17203888574049863591 23035841 295 18333733533034417695 232437 2 18408322169540278090 23559900 14 12468647174640584551 246663 6 18113901559375796494 33532 11 18186798038147774962 4325135 7 9223231849766014226 59521270 166 16225758598096459999 59682541 35 18342454859893606650 636775 8 13045955620750960433 67123 10 18335139800686814084 8209 1 10737287936084426588 9953998 17 17704351087026099575 9980921 7 12175356778034792699 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.98 32.9 1.26 0.85 63.27 0.08 -0.01 10.63 -9.4 -2.01 -0.01 -0.66 -0.02 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 776.042 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 137 34 59 120 83 73 55 92 42 84 98 39 88 104 153 38 72 150 124 133 63 43 132 76 87 11 89 16 30 50 147 37 138 70 62 15 33 136 118 56 121 49 19 80 139 140 68 90 75 74 18 146 108 7 127 14 46 152 6 58 17 112 110 96 130 22 36 115 54 47 61 128 79 86 20 106 105 113 134 107 149 71 23 28 29 35 4 27 141 94 151 65 45 8 67 78 144 114 111 122 32 91 48 97 51 44 31 155 101 135 143 66 119 129 41 117 40 25 77 57 103 64 53 100 154 131 85 126 2 69 12 95 145 26 13 142 24 52 3 82 125 5 10 21 9 116 60 148 81 109 93 99 123 102 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 12 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.65 20 0.63 3 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 6 14 15 16 17 18 19 rings 20 0 0 0 0 0 0 0 1 1