5281115 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 50 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 15 35 13 14 36 37 17 38 39 16 40 41 18 42 19 43 44 45 46 20 47 20 48 49 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 8 35 15 18 42 1 1 16 14 43 19 48 20 2 1 18 15 47 20 49 19 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 -8.2716 -7.1666 -2.9711 -1.9999 -4.1455 -0.8416 -5.1076 0.1208 -6.2816 1.223 -7.2603 6.4294 5.3336 5.9638 2.428 5.5716 5.8134 2.7946 4.3669 4.0007 -3.3669 -2.414 -1.5941 -2.5583 -3.7556 -4.6974 -0.2905 -1.248 -5.4904 -4.5605 0.4926 -0.444 -5.9011 -6.832 1.0149 7.2993 6.7672 4.4532 5.0185 5.1377 6.7842 3.167 6.3307 6.1023 6.6763 5.0168 2.0627 3.6161 4.7567 -8.9042 2.2116 2.183 -0.9215 -1.882 -0.4586 -2.3501 0.476 -3.2956 0.9205 -3.8036 1.8197 2.6845 3.1895 1.5359 -3.2219 0.3081 4.3751 -2.038 -0.2744 -1.4583 -1.4114 -0.0409 -1.389 -2.7584 0.0533 -1.3376 -1.4722 -2.8523 -0.0323 1.3587 -2.835 -4.1727 1.4664 0.0395 -4.6824 2.3644 3.51 3.4883 2.3933 1.8823 1.2657 -3.6524 -0.1178 5.2103 4.1015 4.7211 -1.5794 0.1533 -1.8832 2.8045 0.7871 -1.1959 -0.3096 0.3868 0.5606 -0.4972 -0.1838 0.2307 0.6905 -0.6547 -0.0318 0.4212 -0.521 1.3215 -0.7491 0.5501 -1.3441 -0.0044 0.644 -0.1009 -1.2082 -0.6531 1.279 0.7387 1.4487 0.9152 -0.8572 -1.3843 -1.0777 -0.5376 1.1514 0.5746 1.5612 1.0394 -1.2594 -0.1663 1.06 0.0597 -1.2043 1.9546 1.9973 -1.4194 -0.1024 -0.6981 -1.9596 -2.0101 0.6523 1.3037 -0.7574 0.3282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050955B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.9566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 17895184477159453853 11273773 38 18411419557360694936 12661589 4 10087643672261004476 12821665 9 18271516573178275903 13165053 182 18263062462647557967 13911852 28 8718826487787143979 13944108 23 18341616967281950424 14117953 113 18413109451330275028 14142895 15 18342735205552589151 14223995 32 18056189405558211976 14251764 30 9151179748479567770 14251764 75 18337107964427316610 14428016 30 18186794756439385309 14565420 104 18260827068575610923 14598715 104 17604706631095584133 14617042 71 18342462487977791721 14931854 50 17489592268333535522 15475509 35 11314320459582385110 155225 6 18337394941125725844 17810953 82 18409731772773210974 20691028 202 18339920528098261008 270888 7 18341609347862495226 2748736 6 18340196483825608002 393628 194 18337105786446797124 5047190 36 17896605183632147364 5718773 13 9079119955307504170 57634706 306 18261947450271994759 57724786 102 18336255826216495066 59682541 52 16486984968701583670 6327066 14 18342735256369782810 6898599 12 18060129973379999103 7062679 13 9150909273547384218 7970288 3 8611581773102146048 9849439 229 18336831982640359958 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 23.99 5.86 1.05 30.86 0.53 0.05 36.2 -2.25 -6.85 2.14 -0.65 0.56 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 746.698 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 64 74 107 24 48 63 19 66 103 43 72 83 9 58 6 51 37 46 11 80 14 62 2 45 29 54 70 7 60 115 40 65 75 92 55 91 114 8 49 69 106 3 78 39 15 81 99 16 108 32 34 22 61 111 76 57 18 35 44 38 59 100 52 27 110 112 41 47 77 93 84 28 13 98 68 97 33 10 12 104 4 105 96 36 31 67 30 25 102 17 89 95 79 94 42 82 21 116 53 85 88 73 71 86 26 87 20 50 101 23 90 113 109 56 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.29 11 0.66 14 0.14 15 -0.15 16 -0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.15 35 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 50 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 12 13 14 16 hydrophobe 20 0 0 0 3 3 0 0 1 1