51874682 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 16 8 8 8 7 7 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 2 -1 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 26 27 27 27 10 14 21 21 26 10 15 20 26 43 8 9 28 29 10 12 11 30 31 21 32 33 13 34 16 17 15 18 19 22 35 23 36 24 37 25 38 22 23 39 40 25 41 42 27 44 45 46 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 8 7 10 12 13 34 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 -3.2135 0.3286 -1.2058 6.3751 -2.8096 5.7256 -0.3639 -0.7629 -0.7357 -2.2143 -0.0542 0.0906 1.5525 -4.5837 -4.1691 2.1999 2.2961 -5.9286 -5.1369 4.3342 -0.3486 3.5907 3.6869 -6.8661 -6.4775 6.6322 8.0581 -0.825 0.7155 -1.8239 -0.4642 -0.3373 1.0327 -0.2871 1.6338 1.805 -6.2392 -4.8444 4.0819 4.1938 -7.9124 -7.2207 6.1217 8.7351 8.3106 8.1816 -1.3041 4.5336 4.5332 0.6339 -0.3163 -1.1541 0.3705 -0.5361 1.8495 -0.6603 2.5203 -1.2063 -1.1928 -1.1192 -0.5735 -2.1276 -0.2448 -1.4346 -0.3358 -1.1667 4.0069 -2.1146 -0.2317 -1.1895 -0.6473 -0.2871 -0.6053 0.0121 0.316 1.9507 2.3937 2.0037 2.417 -1.8267 -2.8725 0.4885 -1.8582 0.0874 -2.849 0.5315 -1.4264 -0.4635 -1.8676 0.1071 -1.6158 -0.5363 -1.5046 0.8451 -0.8454 1.2171 0.8435 -0.1755 -1.7006 -0.5518 -1.5019 -0.2747 -0.3105 0.2491 0.1389 -0.4744 0.7442 -0.6691 0.8418 -0.7265 1.7442 -0.0708 -0.0844 -0.774 0.737 0.28 1.5001 0.4487 0.0743 -2.6292 -1.8851 -1.4054 -2.4157 0.6145 -0.4199 1.0599 -1.2231 1.4772 -1.6767 2.701 -1.4072 1.3107 0.1054 2.2712 -0.784 0.5538 0.4078 -1.0101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03178B7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17759801446737248954 11135609 99 18190747638660831791 11315181 36 15430038755909615279 11524674 6 9583515421376477125 11646440 116 18260556631648396371 12166972 35 15068344523317439534 12236239 1 16988844977635821802 12516196 113 18408604768759307063 12741549 16 17530964696596620173 12788726 201 18188482476221642026 13073987 5 18190171305699384746 13383665 225 18192453899943104372 13590594 115 18409732859584962185 13899415 154 18335996353412483269 14118638 360 18040997286141256738 14150022 121 18200878374745955808 14251764 18 17418092126438305287 14955137 171 18336838571257231431 15131766 46 16126382684547701952 15183329 4 9151177541198823518 15461852 350 16128368278035260103 15721738 202 18186523224586329612 15775530 1 17554053130324455679 15849732 13 18273215305415182063 15927050 60 17619353551268502940 17980427 23 17632580474682557677 17980427 26 17838612615256137469 18006028 8 18333731325289488671 1813 80 18341908367796122879 20238998 120 18413105056940992977 20721686 146 16558480673416445129 21033648 29 17845923045183919019 21304253 13 18342738533282130233 21641784 216 18115605767970994900 22224240 67 18411980282426332226 23559900 14 18337950216547472515 23576562 1 12175033563209716498 23845131 108 17401770722638613569 24771293 8 18201157749556971992 25019877 29 17561366192793370814 2747138 104 18334020501622563682 283562 15 18187644635402644890 314173 85 18409172095310737967 469060 322 17241054184614487876 5104073 3 18118396255684026314 563151 97 9006517025362684031 57527295 17 17605528043691495487 5758199 1 18131350830431677594 5912855 24 18046059367932141952 6004065 56 18336828697169830339 621550 34 18201721700443930750 67856867 119 18199751526473538803 6823239 73 16009314339905893837 9663363 56 18040431101481265071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 17.43 3.64 1.39 11.84 7.99 -0.04 -10.72 5.91 -0.15 -0.64 -1.32 0.07 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.4 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 37 36 17 20 22 39 11 25 34 31 26 23 19 2 29 27 33 28 16 8 6 12 32 9 38 15 24 35 30 21 18 4 7 10 5 14 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.33 11 -0.11 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.12 21 0.91 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 5 -0.57 6 -0.55 7 0.14 8 -0.09 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 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 21 anion 4 7 8 9 11 hydrophobe 5 1 5 10 14 15 rings 6 13 16 17 20 22 23 rings 6 14 15 18 19 24 25 rings 27 0 0 0 1 1 0 0 1 9