6540478 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 8 8 8 7 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 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 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 22 23 23 25 26 27 27 27 9 25 25 4 58 24 6 9 10 16 7 11 28 8 15 29 12 14 30 13 20 12 31 32 13 33 34 35 36 37 38 18 19 39 17 40 41 21 42 43 18 44 45 23 22 46 47 26 48 49 50 24 51 52 24 53 27 54 55 56 57 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 9 10 16 1 1 6 5 11 7 28 2 1 7 6 8 15 29 1 1 8 7 14 12 30 2 1 9 1 13 5 20 2 1 14 8 19 18 39 2 1 4 -1 3 24 23 22 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 50 51 52 53 54 55 56 57 58 -4.0923 -5.5135 6.4969 6.2607 -1.6606 -0.82 0.5407 1.3463 -2.9846 -0.8832 -1.7841 0.5331 -3.1731 2.7187 1.3313 -1.949 2.7288 3.4402 3.6055 -2.8986 -2.741 4.3143 4.565 5.129 -5.3064 -2.8292 -6.375 -0.607 0.3942 1.5301 -0.7492 -1.3978 -1.5305 -1.7734 0.4792 1.052 -3.8695 -3.5635 2.5243 0.79 1.4201 -2.5039 -1.0284 2.6542 3.279 3.0401 4.368 -3.6936 -2.9731 -2.2037 3.5959 4.9008 5.0526 -2.7673 -6.4244 -6.1665 -7.3419 7.3541 -0.562 0.0635 -2.0071 -0.6349 -0.0749 0.9756 1.2349 -0.109 -0.0261 -1.4049 2.1463 -1.2494 1.4918 0.1426 2.3385 0.3158 2.5307 1.2051 -1.0941 -0.7498 -0.7681 -1.5298 0.9889 -0.3809 -0.4497 -1.338 -1.055 0.597 1.5872 -0.4155 -1.7532 -2.2265 2.7503 2.8112 -1.0968 -2.203 1.949 1.7011 0.5527 3.2901 2.0864 1.2584 0.4834 2.9378 3.2669 -1.9272 -0.8398 -0.3624 -1.6692 -1.1018 -1.8419 -2.4083 1.7711 -1.8599 -0.527 -2.1163 -0.9595 -2.0879 0.3511 -1.3594 -1.0067 -1.0954 0.4672 -0.2948 0.3573 0.3957 -0.358 0.4651 -0.4714 1.0506 -0.628 1.0778 -0.3731 1.9465 0.2227 0.2656 1.2959 -1.6424 2.6284 0.0258 -0.4336 -0.5228 -0.2681 -2.6864 0.5907 -1.3071 1.3857 -0.6455 -0.567 0.9682 -1.3489 0.3995 2.1343 0.8997 0.0857 -1.6313 2.0796 -0.3166 -1.4381 2.012 2.5128 1.2383 -0.3748 1.7234 2.0464 2.9902 2.0601 3.5247 -0.741 0.306 -1.0043 -3.6126 1.5463 0.7474 0.0886 -1.4579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0063CCBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17531827834461747131 10366900 7 17821730524416999528 10498660 4 16515398565208047964 10670039 82 17531246102816787572 11796584 16 16486977353413071718 12011746 2 18040154015311881664 12166972 35 17988926686321570368 12236239 1 17917433159360791169 12403259 415 17531236284231482661 12553582 1 18337658776671160602 12633257 1 12823003253638852596 13224815 77 17603865619910051936 13533116 47 18060137686776823728 14294032 229 16915124845160817945 14739800 52 12901539174661978948 14955137 171 18271529818487553577 15575132 122 13840251581967633207 15840311 113 18410575133053159157 17349148 13 17704075105048666792 1813 80 18130240276453169396 18222031 100 18343299250194968434 18608769 82 17822860908243513787 19784866 240 17989772193519838452 200 152 18272087214742514169 20645477 70 18335699481590043328 21033648 29 16733244820914586477 21267235 1 18409735057805857857 21279426 13 18260820484859893453 21792961 116 17603596192965531226 221357 26 18407758127641744748 2215653 11 18260263062170107589 22393880 68 18261946354548886652 23522609 53 18126317261229856456 23557571 272 14548753810256569777 23559900 14 17676772062457166648 23569914 152 17402304011531377079 23569943 247 18198627622962773898 3472631 163 13118292481619430810 34797466 226 15068627062807468998 350125 39 18334012761944231709 46194498 28 18040999570504468852 463206 1 17988353875339651662 465052 167 18272656770202493574 5104073 3 18336254670189811289 59755656 215 17821730550176611123 9709674 26 18260545679534623352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.06 13.19 2.09 1.77 4.57 0.93 -0.15 -5.3 -4.06 1.5 -0.09 -1.57 -0.79 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.642 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 14 0.14 17 0.14 18 -0.28 2 -0.57 20 -0.2 22 0.06 23 -0.14 24 0.37 25 0.66 26 -0.18 27 0.06 3 -0.34 4 -0.51 53 0.15 54 0.18 58 0.4 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 21 hydrophobe 1 26 hydrophobe 1 3 anion 1 4 acceptor 5 5 6 9 11 13 rings 6 14 18 19 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 14 15 17 18 rings 27 6 6 0 1 1 0 0 1 2