44161241 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 4 -1 7 1 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 19 21 18 20 7 7 18 21 29 10 20 21 10 12 13 16 14 18 20 15 22 17 23 15 24 25 19 26 19 27 28 2 2 1 1 2 1 1 1 1 2 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 11 18 20 14 24 15 2 1 12 9 22 15 25 14 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 6.5265 3.3146 1.6137 -3.8731 -3.0382 4.6862 -3.5057 3.8753 -2.5877 -3.6236 2.3227 -1.3208 -2.7353 1.0992 -0.107 -4.8072 -3.919 3.4542 -4.955 2.6522 4.928 -1.4255 -1.9435 0.9698 -0.2213 -5.6239 -4.0346 -5.8766 5.4978 0.8702 -2.23 1.6307 -2.5672 -1.744 -0.6897 -1.5972 1.3057 0.3059 -0.2812 -0.2782 -0.4015 1.5972 -0.7017 0.0327 0.4232 2.3015 -1.1755 1.7146 0.9937 0.4909 -1.3472 2.0729 -1.6357 0.9618 -0.0206 3.3065 2.263 -1.2553 0.8083 -1.2874 0.7129 0.0627 1.9187 -0.2693 0.7656 0.7712 -0.4914 0.235 -0.2895 -0.7469 -0.9976 -0.659 -0.3724 0.4553 -0.7774 -0.6759 -0.0509 0.4641 0.4235 -1.275 -1.5716 -1.2008 0.1503 1.0196 -1.1726 0.1203 -0.5022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1D8D900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 15985095324034365096 11315181 36 17676485089911527245 11370993 144 18199761262557730953 11405975 8 18409729525877548154 11552529 35 17845936355024292335 12236239 1 16056879117600740412 12507557 5 17989487454478863409 12507560 40 18413108346600286767 12616971 3 15647059261139878078 13583140 156 18131067168862322087 13675066 3 18413107264442627388 14341114 176 18410860931964281508 14386348 63 18412267220241974068 14844126 61 17968944222834968923 14849402 71 16733558234049235316 15081414 286 17775010111559984096 17844677 252 18337676416139255752 20645477 56 18335139752883147773 20645477 70 17775003423636333382 21033648 29 18130211722914473896 21065198 57 18410856538254630565 21065199 12 18412265047036118527 21065201 7 18113901532978505186 22122407 14 17131841975566356113 23402539 116 15068614972759133828 23557571 272 18334575750235646189 23559900 14 18262809449733457734 3545911 37 18343581832619438300 4073 2 18259706709677109690 4214541 1 18409729556237770181 5104073 3 18411137996072896290 5364581 5 18191021411974866248 5924683 9 18338795719329785711 602551 16 17748829643873826658 90127 26 18272656709988529358 9995097 60 18343580746456760592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.6 13.89 2.2 1.11 9.21 0.51 -0.17 -3.16 -2.62 -1.87 0.02 -0.19 0.28 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 844.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 1 3 4 5 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.38 10 0.13 11 0.03 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 0.3 21 0.65 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.86 4 -0.52 5 -0.52 6 -0.49 7 0.91 8 -0.66 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 6 6 8 11 18 20 21 rings 6 9 10 13 16 17 19 rings 21 0 0 0 2 2 0 0 1 3