60403203 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 13 13 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 15 22 14 18 7 14 24 8 18 30 7 8 11 9 10 12 23 12 25 26 27 28 29 14 15 16 17 19 31 20 32 21 20 33 34 35 36 37 38 39 40 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 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 -2.2283 -1.7669 6.0143 -0.6882 4.0328 1.6768 0.6826 3.0205 1.0321 3.3701 1.3016 2.3758 -3.1024 -1.8066 -3.2714 -4.1831 -4.5211 5.4174 -5.4329 -5.6019 6.1729 -2.494 0.3286 -0.882 4.3835 0.4085 2.0485 1.131 2.6482 3.7464 -4.0728 -4.7287 -6.2743 -6.5756 5.906 5.9277 7.2489 -1.5546 -3.2172 -2.7891 -1.5949 2.3567 0.3526 0.3307 -0.8814 -0.2914 0.6688 0.064 1.9844 1.3795 -1.7039 2.3397 0.5096 1.1544 -0.8424 1.2632 -1.4409 -0.6903 0.6647 -0.6874 -1.9681 -2.9678 2.7889 -0.6347 1.7376 -1.7666 -2.2247 -2.2721 3.3646 -1.8358 2.3168 -2.4841 1.2509 -1.1524 -2.7186 -2.3437 -1.7804 -3.4122 -3.0823 -3.5141 -0.6664 -0.3824 -0.0814 0.1055 0.2463 0.1788 -0.009 0.062 -0.3138 -0.2427 0.5056 -0.4306 0.0828 -0.0783 -0.2154 0.5408 -0.0556 0.1653 0.7006 0.4024 0.4312 -0.9458 -0.4685 0.342 -0.3509 1.1342 1.1101 -0.4141 -0.6666 0.4321 0.7845 -0.2668 1.0584 0.5275 -0.3183 1.4287 0.3779 -1.2913 -1.7603 -0.0435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399AE0300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18198064875120007759 10622 236 17913189138872775495 11405975 8 18272088348265623192 11524674 6 16917064447542816238 11578080 2 17272841268063976562 12107183 9 18339930290511868185 12236239 1 18413390933973598400 12553582 1 18334842918607442923 12633257 1 18342741831716384199 13140716 1 18339643468047133403 13167823 11 18408885165366585857 13288520 33 18408886222287308133 13551218 46 18340488880873030111 13862211 1 18188207607627487882 14341114 176 18412266129647412968 14420673 8 18339366270695027246 15196674 1 18410012177917949321 15209289 33 18260827107361528794 16110190 28 18412827996904948902 17492 89 18121218942065678027 17857418 61 18411417323650055668 1813 80 17676496008103405830 19141452 34 18342738528701975575 200 152 18413108363954469505 20028762 73 18341609339025050070 20612939 158 18114465655563662484 21267235 1 18408329877655880619 21709351 56 18113896048363401349 221490 88 18190466145796240106 23035841 295 18412265004519059746 23402539 116 18334573525278783764 23522609 53 18118999977187748420 23559900 14 18337383932955669833 23566358 27 18189901005067048493 23622692 118 18129369574733694727 3004659 81 18187362138192114649 335352 9 18410573972635905773 338550 245 18408890650340808838 350125 39 18410013234369504636 351380 3 18259982656772298034 4073 2 18116154553269563826 4214541 1 18410856551583059705 4325135 7 18334017207678001516 4340502 62 15482670161390989844 465052 167 18410296891785375910 5104073 3 18342462585843648345 559249 180 18410008806595384395 59755656 215 18130795516787352814 67856867 119 18340205322979781016 9981440 41 17255961693992609936 999808 66 17968391103750334747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 13.79 2.6 0.75 6.74 0.41 0.02 4.59 -2.25 0 0.53 -0.26 0.13 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 906.692 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 17 24 12 9 21 20 11 23 5 14 7 16 22 8 19 10 18 15 2 6 13 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 -0.15 11 0.14 12 -0.15 13 0.09 14 0.54 15 0.08 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 0.28 23 0.15 24 0.37 25 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.55 5 -0.55 6 -0.14 7 0.12 8 0.12 9 -0.15 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 15 16 17 19 20 rings 6 6 7 8 9 10 12 rings 22 0 0 0 0 0 0 0 1 6