172719 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 16 8 8 8 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 1 1 1 2 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 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 2 3 4 18 55 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 40 41 17 42 43 16 44 45 19 46 47 18 20 21 48 49 50 22 51 23 52 23 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 4.8118 4.9713 3.3874 5.7207 -2.8821 -1.6801 -4.1977 -0.3622 -5.432 0.8385 -6.7412 2.158 -7.9311 3.3896 -9.2356 -10.4618 4.6954 5.4046 -11.7571 5.1915 6.6098 6.3966 7.1057 -2.8003 -2.8822 -1.7514 -1.6962 -4.1692 -4.2952 -0.284 -0.3525 -5.3093 -5.4894 0.7715 0.8216 -6.6713 -6.8963 2.188 2.1557 -8.016 -7.7641 3.3859 3.2947 -9.3891 -9.1476 -10.5659 -10.3083 -11.7031 -11.9633 -12.5975 4.6491 7.1899 6.7826 8.0443 4.1539 -1.9446 -2.3421 -1.9264 -2.7758 0.5411 0.4013 0.3236 0.5809 0.3812 0.4745 0.0909 0.6212 0.0898 0.5467 -0.2378 -0.2278 0.7638 -0.3023 -0.5783 2.063 -0.0691 2.296 1.23 -0.1911 1.5366 1.148 -0.5864 -0.6538 1.0782 -0.1814 1.5588 -0.3457 1.3717 1.249 -0.4967 -0.8843 0.8432 -0.081 1.6105 1.0716 -0.6473 -0.3719 1.3316 0.486 -1.225 0.7638 -0.9397 -1.5811 0.1349 -0.5552 2.9044 -0.8744 3.3076 1.412 -2.2751 -0.1001 1.4766 -0.3938 -0.8719 -0.2118 0.7251 0.539 -0.0305 -0.3656 0.9121 0.3717 0.1478 -0.592 1.0573 0.1384 -0.7767 0.3352 -0.2182 -0.0608 0.2259 -0.881 -0.4367 -0.99 -1.0242 -0.6716 1.5253 1.2017 1.0369 1.3293 -0.8153 -0.5272 -1.1783 -0.8334 1.6855 1.4211 0.8686 1.1542 -0.6861 -0.3321 -1.0731 -1.3867 1.6464 1.822 0.9486 0.6088 -1.2328 -1.5965 0.3746 0.7435 -0.7614 0.6492 -1.3212 -0.5223 -1.5053 2.0225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A2AF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.1328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17989769999524734261 11135609 127 18042691774834982796 11638347 137 11671787070102652733 12082328 90 18410852137090006717 12089408 11 18273214189240376809 12730499 353 18260839211402029152 13533116 47 18272652320911657018 13617811 41 16443347554837942327 14251764 18 17775569732828939217 14251764 46 11743844668562135245 15152005 1 17482843268848984686 15183329 4 18201722842656674921 15510794 2 18041000657505701859 155225 1 15430038785932065292 16120349 18 18410855490467817757 1754908 1 11455884802767885133 1818759 1 17418095438891481143 20645477 70 18338520747344517594 21150785 3 18407760343865968433 21360442 33 17677323888983927738 21360442 67 18259705609733491586 21360443 126 18040438827658198875 21792934 111 10735880565058341819 232437 2 17775284994236174887 23523787 8 16082807741812679962 246663 6 16558753429909997009 33684 2 13398634962097191481 34797466 226 18040154024234509100 4073 2 18187370986167707754 59520647 119 18339642352047791887 67123 10 18408603682891957133 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 459.57 36.71 1.97 0.99 114.27 1.1 0.09 3.13 -8.39 -6.7 -0.1 -0.77 0.12 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 884.979 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 12 26 5 35 19 28 18 8 33 11 17 31 6 32 21 7 34 15 9 4 3 13 2 22 24 10 38 23 25 29 36 20 39 30 14 27 16 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.49 14 0.14 17 -0.14 18 -0.01 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.65 4 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 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 6 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 17 18 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 1