176863 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 59 60 61 62 63 64 65 8 8 8 7 7 7 7 7 6 6 6 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 4 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 34 15 47 15 17 14 16 17 7 33 8 33 8 65 10 11 14 15 12 35 36 13 37 38 13 39 40 41 42 43 44 19 45 46 18 20 48 49 21 22 23 50 51 24 52 25 53 27 54 55 26 56 26 57 28 58 59 60 29 30 31 33 32 61 34 62 34 63 64 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.2555 3.4297 3.9041 2.3282 -3.579 -3.9684 -3.1236 -3.3328 2.7585 2.3632 4.2535 3.6354 4.7686 1.9271 2.5533 1.62 3.3287 3.689 0.1404 4.789 -0.3323 -0.7419 5.1015 -1.707 -2.1166 -2.599 6.1681 -4.025 -4.7424 -4.6902 -6.1167 -6.0646 -4.0968 -6.7778 1.5781 1.9976 4.402 4.8306 3.6828 3.6743 5.7106 4.9253 2.0694 0.8565 1.8556 1.9568 1.1009 4.0277 2.7903 4.4762 5.6969 0.3447 -0.3798 5.4437 4.1924 -2.0662 -2.7983 7.1018 5.8413 6.3771 -4.1522 -6.6893 -6.5795 -7.8479 -2.6474 2.3026 1.8493 -0.6215 -0.3236 1.0953 2.1214 2.3545 3.0012 2.1027 3.4964 1.948 4.1012 3.3776 0.9859 2.0653 -0.7759 -1.0389 -2.397 -0.8838 -3.1071 -1.4841 -0.3823 -4.4808 -1.5843 -0.4825 -1.0834 -5.2053 -1.1881 -0.1885 -2.3251 -0.3253 -2.4618 0.9999 -1.462 3.4533 4.1564 1.5251 1.3516 5.1851 3.8994 3.4466 3.7945 0.9989 1.1548 -0.1451 -1.77 2.2815 -2.2516 -3.0241 -3.2205 -2.491 -1.8914 0.0833 -4.3705 -5.0929 -2.0578 -0.0874 -4.6341 -5.3618 -6.1845 -3.1161 0.4441 -3.3467 -1.5686 2.7921 1.9418 2.4546 -1.6658 0.0098 -2.0556 -0.0749 -1.994 -0.8389 0.1376 -0.39 -0.1854 -0.9817 -0.2776 -0.4898 1.6309 1.205 -0.6571 -0.0692 0.9741 -0.86 -0.1869 1.9237 -0.2678 -0.4016 1.7092 0.5465 -1.0732 0.3244 -0.3375 0.7891 -0.5332 0.5935 -0.8325 -0.0676 -1.1532 0.4058 -1.182 0.5272 -0.8416 -2.059 -0.8293 0.724 -1.5784 -0.3358 2.0594 1.5098 2.9102 0.9629 -0.0691 -1.9056 -0.8666 -0.9324 2.8359 0.7677 -0.2457 -1.3122 2.4588 -1.0907 -2.1062 -0.6312 1.3069 -1.046 0.9559 -0.2197 -2.7756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B2DF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17478616063003767603 10864689 126 17899126114939683341 11007060 377 11677179109290293598 11720765 8 18342452596214285088 12166972 35 18271246023717339322 12596602 18 16516795035090924761 13402501 40 18043808917023874869 13540713 5 17844554169764702160 13757389 114 17109897080933655756 13782708 43 18343021099650506815 15961568 22 17896878953300176989 16992752 21 18122919625563656630 17909252 39 18412548703898218904 1813 80 15195573424624473179 19311894 1 18049725122504161477 19611394 137 17100035479360029531 23522609 53 17701286787512555659 23559900 14 18335420162523722923 34797466 226 18262800795722476579 42626532 9 17823157699073764619 44802255 64 17324112668178806948 46194498 28 18408887360269045094 513532 50 17895193359225082914 57527293 21 18201168745454660479 6695519 79 17550692327132215586 6697151 62 18195505035703996910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.19 15.2 5.7 1.66 11.24 2.09 0.47 9.56 -3.82 -12.61 -1.81 -0.22 -0.74 3.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.764 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 28 12 3 27 16 39 56 53 45 40 55 5 21 34 47 38 29 35 24 50 4 49 43 57 41 10 1 44 13 17 32 22 52 51 7 18 30 20 33 46 37 8 26 36 19 48 23 42 6 31 54 15 9 14 11 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.65 14 0.3 15 0.66 16 0.44 17 0.57 18 0.06 19 -0.14 2 -0.57 21 -0.15 22 -0.15 24 -0.15 25 -0.15 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.46 34 -0.15 4 -0.66 47 0.5 5 -0.71 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.23 61 0.15 62 0.15 63 0.15 64 0.15 65 0.27 7 0.57 8 -0.42 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 3 1 2 15 anion 3 5 6 33 cation 5 5 6 7 8 33 rings 5 9 10 11 12 13 rings 6 19 21 22 24 25 26 rings 6 28 29 30 31 32 34 rings 34 0 0 0 0 0 0 0 1 2