53383615 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 8 8 8 7 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 21 21 22 22 23 4 16 17 20 23 15 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 16 40 41 42 17 43 18 19 44 20 45 21 22 46 23 47 48 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 18 17 44 19 45 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 44 45 46 47 48 2.1425 0.9878 5.742 2.6547 -3.9272 -5.2227 -3.0135 -6.0871 -1.684 -7.3643 -0.7811 -8.2809 0.528 -9.5166 1.6724 0.8756 1.8719 3.1952 3.434 4.6985 5.0113 6.3317 6.7317 -3.3799 -4.1693 -4.9808 -5.7845 -2.8065 -3.5412 -5.517 -6.3498 -1.1644 -1.889 -7.9197 -7.0927 -1.3182 -0.5802 -7.7188 -8.5958 -9.2376 -10.1339 -10.1237 0.374 3.9559 2.6689 4.3735 6.9186 7.6408 3.9586 -0.0447 -1.4258 2.6806 0.3439 -0.0956 1.1766 -0.9425 1.553 -1.4137 2.3954 -2.2406 2.7879 -2.7711 1.9995 4.01 0.6206 -0.0372 -1.3161 -2.0241 -3.3237 -3.5375 -2.3534 -0.5453 0.9258 -0.6737 0.7887 0.613 2.0902 -1.814 -0.3559 0.6386 2.1132 -0.5429 -2.012 3.3084 1.8555 -3.0896 -1.6294 -3.421 -3.3516 -1.9491 4.9618 0.5526 -1.9023 -4.0348 -4.4414 -2.0266 -0.7712 0.9405 -0.536 -0.5822 -0.2887 0.3969 0.6163 -0.5413 -0.0466 0.158 0.8631 -0.7461 0.2255 -0.0357 0.0146 -0.2862 0.3581 0.0365 0.3628 0.0966 0.4214 -0.0408 -0.6156 -0.6257 -1.1866 1.297 0.721 1.5344 0.9165 -0.885 -1.4298 -0.355 -0.9681 0.528 1.0366 1.1519 1.7963 -1.1533 -1.6002 0.7998 -0.7282 0.3563 -0.3797 -0.4633 0.8657 0.9278 0.035 -1.0989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E91BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.2517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18338795741458970759 10319688 140 18337392759044884789 10411042 1 18410855421700653744 10693767 8 18408603647651322362 11497681 19 18198347256925733102 11761917 87 18261405481629616411 12107183 9 18197508337959298945 12592606 108 18412824665038981779 12623949 98 17988927717836050470 13009979 54 18130510738485231281 13248334 5 18195246839228926000 13533116 47 18267865155054459769 13540713 5 18269574800503702449 1361 87 17603881030637982179 13690498 29 18114179675625155485 13974486 7 18337096895934008034 14344974 204 18052819140205163518 14931854 50 17821726096738747227 15152005 1 18341612551661075039 15152005 304 18340217301649676023 15152005 77 17916861318957865847 17492 89 18411135844848564609 19841028 212 18412543236959206979 20028762 73 18343584010194789831 20165401 70 18270396222311430183 20771845 140 16558760052934262607 20775438 99 18049426330398622731 21344244 246 18334019423776137796 23523787 8 15647059256628874418 23523788 1 17203053959125983054 255183 451 18408041818932532189 270888 7 8646764500144728699 2748736 6 8934708977308671291 2838139 119 11242841208596616626 393628 194 9727048963918405139 406291 66 18343017788130338703 54039377 194 18342461430481984815 5718773 13 18411980243876718651 57816332 2 18048887591502961940 636775 72 8355956847759598350 7970288 3 18338796706539384378 9980921 7 8828282295006841174 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 23.43 5.46 0.82 47.16 2.27 -0.01 -39.34 3.42 -5.76 0.64 0.06 0.08 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 913.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.6 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 62 97 113 105 49 134 118 115 52 86 99 135 14 152 120 61 112 150 93 34 156 108 111 44 81 21 131 29 133 70 28 36 130 15 136 35 11 90 56 143 50 123 24 89 98 79 27 83 8 23 48 45 88 107 2 10 43 141 146 73 85 63 3 122 138 145 100 51 92 13 18 91 57 69 147 71 74 37 25 59 26 139 148 127 124 76 149 77 38 137 96 109 153 58 72 31 157 94 126 30 80 114 78 16 7 55 117 116 22 155 129 64 39 41 46 60 84 42 151 75 125 87 12 104 119 106 53 140 9 154 68 20 110 47 66 121 33 5 54 40 102 101 144 132 82 128 32 67 19 95 17 142 103 65 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.02 11 0.18 13 -0.18 15 0.2 16 -0.01 17 0.64 18 -0.14 19 -0.11 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 -0.28 4 -0.41 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 13 15 16 rings 5 3 20 21 22 23 rings 23 0 0 0 1 1 0 0 1 1