3672 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 8 8 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 6 14 15 19 3 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 -4.4457 -2.4005 3.9024 3.1486 1.6528 -1.0946 -2.5728 3.6076 3.5239 0.869 1.0897 -0.5135 -0.2929 -3.3736 -3.1004 4.9775 3.3789 3.5298 -2.8243 2.5794 3.7958 4.2658 4.1778 2.4964 3.6494 1.3084 1.7024 -1.1208 -0.729 -3.0012 -3.3032 -4.4357 -4.7639 -1.0032 -1.9114 -0.4411 0.8194 0.7393 0.5935 0.5152 -0.776 -1.6299 0.2281 1.1791 0.1549 1.1057 1.3495 -0.9233 -0.2527 1.0242 1.6907 0.8896 -1.1167 0.0879 -1.5849 -2.4814 -1.9688 -1.3895 -0.1099 1.5855 -0.2449 1.4534 2.3792 0.9294 1.3895 -1.9305 0.4113 0.0531 0.0362 -0.4313 -0.2472 0.0901 0.2719 1.5005 -0.8505 -1.2695 0.9405 -1.0998 1.1102 -0.7486 0.2332 -0.0735 -1.4854 0.1182 1.2739 1.6574 2.1462 1.8375 -0.6301 -0.6863 -1.9115 -2.2035 1.7398 -1.9075 2.043 -0.784 -1.7582 -0.4835 0.3782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E5800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.4346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18272083885699767521 10498660 4 8214144032056245195 11132069 177 15410610363439031820 11543360 7 17967825984648297108 11769659 78 18260544537130987450 11796584 16 18334575759136973235 12251169 10 17060054878225422048 124424 183 18202276983600822165 12500047 106 18335693906485038525 12644460 14 17845655996570124680 12670546 177 13984958366832545714 13296908 3 18202004309038201860 13581323 91 18411984680203064389 13675066 3 18059849537336259340 13705890 14 18260550034921403748 13760787 19 18334863822345186868 14252887 29 17346887732449257614 14289901 80 18189054346875352032 14350558 41 18409738369510538278 14993402 34 16153426177173977401 15239191 94 18187363242109512154 15309172 13 16200434654194781052 15653759 3 18343864445994474073 16945 1 16774082881614120108 177051 138 18413112757784933046 17834074 16 18409167701221551503 18186145 218 17967532350550644900 19026448 4 18335416872225196860 19026448 5 18113059332984013340 19422 9 17748544839928157189 19862831 5 15502367915896170501 200 152 17531247240940792456 20281407 28 18344149189404302224 20281475 54 18271816704506015112 20645477 70 18335985345548531462 20671657 53 17385441046277079573 21501925 9 18060419127087554672 22485316 2 18040994021158574356 22854114 59 14764349331638486346 231179 274 7853574604211708072 23402539 116 15864345818900273028 23559900 14 18342739568706371380 26918003 58 18342731871993121138 474 4 13182732671689590650 4990 188 15213299746264963379 568465 68 16988572362965321379 58051976 100 18040435469230493885 76465 3 18129653227232560959 81228 2 17344650135555013136 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 7.71 1.56 1.23 0.51 0.46 0.07 2.86 0.57 0.4 0.06 -0.61 -0.06 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 605.093 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 7 3 8 6 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 1 0 1 0 0 0 0 1 1