46471789 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 19 21 21 22 23 23 23 24 24 24 20 22 17 24 12 7 9 25 12 20 34 20 21 8 10 11 12 13 14 15 26 16 27 18 28 19 29 16 30 31 18 19 32 33 22 23 35 36 37 38 39 40 41 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 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 -2.4155 5.4079 -2.924 0.7538 -1.982 -3.8579 0.2906 -1.0741 1.9319 1.2186 -1.5108 -2.069 2.4424 2.5895 0.782 -0.5827 4.2681 3.6106 3.7576 -2.8166 -4.3854 -3.7389 -5.5713 5.8749 0.1277 2.2866 -2.571 1.9386 2.2024 1.5041 -0.9226 3.9522 4.2628 -1.2374 -3.9699 -6.4761 -5.4858 -5.6908 5.1575 6.1461 6.7894 -2.3095 -2.11 1.409 0.7086 0.064 -1.3091 1.9847 2.2426 -0.005 2.9934 3.5093 1.21 -0.91 0.1926 4.2601 4.518 -1.42 -1.6176 -0.5149 -1.0806 -2.5453 -3.236 -3.0141 -3.02 0.2218 2.8308 3.7244 -1.0714 0.8728 5.0473 5.5045 -2.3044 -0.3609 0.0185 -4.2082 -2.5407 -2.7614 -4.0996 -3.8292 -2.5001 -3.4811 1.5269 0.4807 -1.2686 -0.6511 0.4076 -0.3707 -0.26 -0.1308 -0.3648 -0.0013 0.2572 -0.3927 -1.2954 0.8493 0.3867 0.516 0.2025 -1.0118 1.1329 0.3984 -0.0522 0.9513 -0.7956 -0.5143 -1.2861 -0.1168 0.3642 -2.2452 1.6028 0.5829 0.8174 -1.7786 2.0825 1.0995 1.3634 -0.4021 -1.8573 -0.7182 -0.6879 -1.4394 -0.1269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C51A6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.0176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411701006087430375 1100329 8 18410014308770822345 11036077 51 17760930645241674560 11056379 131 18123201112796306564 114674 6 17900540382691397299 11552529 35 18191865626783234238 12107183 9 18270697432677768051 12293681 25 18121185875281096325 12363563 72 18337680805453387983 12553582 1 18265636384090485579 12788726 201 18191047641043899000 13140716 1 18412266120683334793 13533116 47 18049727614413199459 13631057 29 18335421236634623554 138480 1 15167702560969088579 13955234 65 17765158654482826905 14844126 61 18191312567617224344 14863182 85 17252599378891765701 14866123 147 18338239250624003907 15042514 8 18338803290940169665 15250474 111 17900255296291327522 15352361 1 18409448119720963115 15927050 60 17404299603966934029 17859628 70 17978231882994578403 20645477 70 17978789344370302463 20771845 35 17987214781134753730 20832881 197 18334297604523144059 21133410 32 16011032880627662826 21133410 58 18196638804561255623 21279426 13 18188192300612010439 21285901 2 17463670337385610357 21452121 199 18336829796301532936 21796203 349 17977702940513696570 23559900 14 18265606757801567283 3178227 256 18192165802560151465 3421961 26 18195246848165818361 4073 2 18052257294426978438 463206 1 18261395589191461291 5309563 4 18412261752849599767 59755656 520 17832983845554893828 613672 6 18338218453543693034 6673363 416 18340506525875354812 77188 2 18411699928034970653 7970288 3 18410854390703593023 9709674 26 18191584366612897603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 10.54 6.05 1.13 2.42 5.78 0.07 -17.78 -0.79 -1.27 0.72 -0.08 -0.51 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.7 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 70 47 65 23 41 67 46 24 43 66 45 44 18 56 59 31 73 76 49 55 17 72 57 63 52 26 69 20 58 39 80 15 32 38 61 6 10 8 64 36 25 22 77 27 74 85 3 82 37 7 48 28 53 54 30 29 35 79 13 40 12 4 78 51 14 11 5 19 84 42 75 81 86 68 16 21 33 60 9 50 62 2 71 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 0.05 22 -0.11 23 0.18 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 4 -0.6 5 -0.49 6 -0.57 7 0.1 8 0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 1 6 20 21 22 rings 6 7 8 10 11 15 16 rings 6 9 13 14 17 18 19 rings 24 0 0 0 0 0 0 0 1 14