1794427 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 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 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 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 24 24 11 17 10 33 14 34 15 35 16 36 16 17 23 42 25 43 12 13 16 12 14 26 27 28 15 29 30 15 31 32 18 19 37 20 38 21 22 23 39 24 40 25 25 41 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 2 1 2 1 1 10 2 13 12 16 2 1 11 1 14 12 26 2 1 14 3 11 15 31 1 1 15 4 14 13 32 2 1 18 17 37 19 38 20 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 -1.0078 -4.3759 -3.2792 -5.2927 -3.2656 -4.1308 -0.3354 6.6628 7.3949 -3.8066 -2.3597 -2.387 -4.7104 -3.2445 -4.6808 -3.7664 -0.1108 1.2015 2.2573 3.6084 4.5023 3.9585 5.7814 5.2376 6.1489 -2.694 -1.8614 -1.8157 -5.743 -4.4156 -2.8159 -5.2678 -3.7567 -2.3595 -6.2037 -3.2302 1.2417 2.1472 4.2241 3.2902 5.5199 7.5702 7.7786 1.4574 -1.0402 3.1535 1.5258 -2.5621 -3.4529 0.4509 -1.7287 -0.0879 -1.0453 1.0217 -0.4889 -0.2847 1.7612 1.2292 -2.4871 0.873 0.8376 0.2951 0.1919 -0.7279 1.0167 -0.8255 0.9192 -0.0019 1.2592 -0.692 -1.0235 -0.6412 -0.4587 1.669 1.7504 -1.485 3.4687 1.1873 -3.4866 1.2402 -0.1181 -1.3748 1.7621 1.5666 -1.459 -0.9577 0.1394 1.2976 -0.4273 0.5209 -1.7381 0.1734 2.1073 0.8328 -1.2882 -0.0043 0.2742 0.0218 -0.979 -0.7353 -0.7352 -0.4808 0.9841 0.2996 0.9228 0.344 0.8677 -0.7126 0.3199 -1.2605 -0.7442 1.2926 -0.9215 0.7898 -0.8683 -2.0211 -1.741 -1.5 1.9012 -0.4053 0.4901 -2.064 -0.7058 1.923 1.6962 -1.1317 -2.0864 0.6175 -1.0915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B617B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.134 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18260269676847310276 10803635 8 18341327825324139431 11135609 149 15793395364637434674 11135609 99 18058163935447945374 11315181 36 16630525141765043737 11524674 6 17203326711055562239 11796584 16 18272088275646882718 12236239 1 17894632530595310452 12616971 3 17894911815333697088 12969540 114 15140673700589332536 13167823 11 18260546714900926680 13690498 29 18335980969346031135 14251751 18 18343578573197988810 14251752 14 18335981991574504242 14251757 5 18336549437953132858 14528608 73 17894633665078456892 15183329 4 18187364311988625508 15250474 111 18187912959501238714 16990350 14 16687958921869602760 16992828 155 17243011250766920165 17780758 139 17346606300179847931 17844677 252 18343864433183925704 17870717 6 18343301466134465861 18927931 339 18411983580986946359 20281389 69 11818994089439417596 21033648 144 15936980755268983166 21307412 95 18197203958064547143 21623969 137 16415483761859342068 220451 1 18335707113699293376 22393880 68 18410569604749091504 23081809 10 17676206849915674136 23198884 109 17240484693103692497 23402539 116 17749108876856567884 23559900 14 18270387390819283672 25122255 55 17917721171452033822 2838139 119 16515402984893114388 3004659 81 18333729084023260218 314173 85 16343704322435308352 4015057 19 17313677052499837044 44062 13 18342172288956501799 484985 159 17917719028448294179 497634 4 16660364801122216675 531348 171 18262516992066090635 559249 180 18412257312137531015 59755656 520 16298673806429084089 6437827 68 18341047437191127598 7495541 125 18272930553357325456 7970288 3 17833548273484051355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.66 17.58 2.56 1.31 23.55 1.17 -0.07 4.25 4.19 -4.8 0.47 0.3 0.12 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 63 106 119 102 96 146 130 69 112 100 35 135 66 121 93 24 17 54 110 95 92 82 84 72 10 80 125 76 86 137 67 124 39 75 26 132 142 158 128 74 107 23 94 50 18 79 65 141 133 16 44 115 83 68 56 87 134 62 123 30 111 156 53 81 99 37 25 113 77 89 33 136 5 20 31 149 155 157 114 108 4 138 57 47 131 55 70 41 101 49 73 126 13 64 52 129 46 104 98 38 61 6 154 36 103 144 97 14 147 109 85 58 150 127 140 8 117 22 51 12 145 3 42 88 159 19 60 78 32 148 152 2 105 11 139 45 90 9 34 15 143 59 48 120 28 151 29 122 118 7 27 153 71 91 43 116 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.43 10 0.34 11 0.28 14 0.28 15 0.28 16 0.66 17 0.71 18 -0.14 19 -0.18 2 -0.68 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.65 6 -0.57 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 5 6 16 anion 6 10 11 12 13 14 15 rings 6 20 21 22 23 24 25 rings 25 4 4 0 1 1 0 0 1 10