1212809 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 16 16 8 8 8 8 7 7 6 6 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 29 13 18 20 9 14 19 21 19 23 18 20 42 20 23 45 10 11 30 12 31 32 16 17 33 13 15 14 34 35 18 19 36 37 38 39 40 41 22 43 44 46 47 48 24 25 26 27 49 28 50 29 51 29 52 53 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 3 10 11 30 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 1.4469 -1.2952 5.3557 0.0277 1.8943 -2.9026 -0.6753 -2.9561 5.3991 4.2164 6.7296 2.9516 2.9938 4.2506 1.6127 7.8977 6.8292 0.6935 1.225 -1.6023 -0.4176 -1.7393 -3.5237 -5.0077 -5.6874 -5.7225 -7.0815 -7.1166 -7.7961 5.3314 4.367 4.1325 6.8163 4.4349 4.2185 8.8547 7.8892 7.8665 7.8307 6.125 6.6394 -1.0692 -0.5433 0.3275 -3.5898 -2.1053 -1.6346 -2.4924 -5.1482 -5.2361 -7.6108 -7.6735 -8.8815 2.2508 2.9193 1.5098 -1.9298 -2.6257 -0.7071 0.6998 1.2409 0.2598 -0.6257 -0.4117 0.1683 1.5468 2.3475 -0.3167 0.4866 -1.7661 0.7111 -1.7042 1.5763 -3.2885 -3.3309 0.1695 0.1526 -1.0566 1.346 -1.0727 1.33 0.1205 0.4749 -0.9832 -1.4924 -0.5725 2.7256 3.1944 -0.0034 1.4322 0.7171 -2.1924 -2.4928 -1.6747 -0.1964 -3.6908 -3.8833 1.8701 -4.3577 -2.906 -2.7315 -1.997 2.3138 -2.0142 2.2595 0.1083 0.0488 -1.5666 -0.3034 -0.7104 0.4241 0.9036 -0.008 -0.3981 0.4121 -0.0288 0.1039 0.0017 0.0337 0.0897 -0.021 0.5116 0.8063 0.0017 -0.0661 -0.605 -0.7917 -1.5285 0.3103 0.3546 0.5017 0.2498 0.5436 0.2919 0.4388 1.4882 -1.0551 0.633 -0.9788 1.1011 -0.6024 0.3015 -0.0401 1.5821 0.6801 0.3904 1.8812 0.2661 0.2194 -1.3311 -0.8817 -1.6157 -2.5323 -1.0077 0.58 0.1721 0.6572 0.219 0.4732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012818900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18046905974558220248 10165383 225 18272652346080210393 10299344 5 18333453144468512457 10835480 77 18337387116454876997 10906281 52 17969244324984510693 1100329 8 18341891948114979352 11135926 11 18411410697043435319 11524674 6 17846779624423339519 11578080 2 17344048926876255904 11719270 70 18342175548847644706 11963148 33 18186795885494031963 12107698 1 17676205762350419196 12166972 35 16877947139583594020 12838862 33 18341315739360222809 13402501 40 18334296465987415369 14117953 113 18410013221922167509 14866123 147 18341607174224311518 15297060 5 17561084726670967887 15849732 13 18409168818208155414 15927050 60 17691130756545677941 16728300 4 17752745954237563890 18681886 176 18413103987382944673 19611394 137 17897460595520755795 21197605 99 18338805640841636387 21267235 1 18409168784407826324 21583282 1 17460331055778845900 21781051 124 18262535757263834750 22224240 67 18273212002031098851 23522609 53 18044969854857635548 23559900 14 18337106891166164457 3178227 256 18410577283908095256 335352 9 18412265060321713478 350125 39 18410009927608430252 4073 2 17895482543224952859 4093350 32 16701745947414499526 4340502 62 18202567284798428285 563151 248 17417806253451468590 57527306 92 16272207475138106601 59521120 56 17417522640341388271 59755656 215 18260832566185652290 59755656 520 18271801354482979167 6081469 158 17022896844162865127 6669772 16 17917436388923712086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 20.5 3.23 0.95 5.63 1.46 -0.27 -0.66 6.76 -0.2 -1.35 0.37 0.13 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.368 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 21 36 17 38 11 6 7 42 9 34 30 32 12 47 43 49 48 46 5 3 40 27 16 35 45 28 19 18 20 10 8 31 22 41 39 23 29 33 13 4 15 25 44 37 14 2 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 12 -0.18 13 -0.14 14 0.46 15 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 11 16 17 hydrophobe 5 1 12 13 15 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 12 13 14 rings 29 1 1 0 0 0 0 0 1 11