3163403 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 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 9 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 10 15 8 10 25 11 15 34 9 12 10 13 14 24 8 9 16 17 15 12 20 21 26 27 28 29 30 31 18 32 19 33 19 35 36 22 37 23 38 23 39 40 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 -4.0554 0.3979 -1.8241 2.2889 1.3015 -2.3673 -0.756 -1.8985 0.5782 -2.8683 3.0537 2.5542 -3.4272 -1.9644 1.068 -0.8533 -3.1413 -2.0959 -3.24 4.2981 3.3245 5.0562 4.5704 -1.4874 -0.8927 -3.7373 -3.0386 -4.322 -1.5832 -1.1801 -2.8146 0.0311 -4.075 2.6629 -2.1728 -4.2069 4.6841 2.9576 6.0253 5.1613 1.2904 -1.3641 0.5881 -0.2835 -0.6142 2.9463 -1.5895 -0.7923 -1.0081 1.5246 0.154 -0.0298 3.7765 3.6207 -0.8985 -2.9645 -1.3714 -3.5433 -2.7468 0.7499 0.395 1.1691 0.9914 2.8904 0.9557 3.2851 4.7682 3.9108 4.6311 3.0483 3.6914 -3.5954 -0.8314 -0.168 -4.6144 -3.1993 0.8891 0.2657 1.6332 1.3183 0.2073 -2.4736 -0.0145 -1.7267 0.8759 -0.2732 0.1446 0.1922 -0.1278 -0.0005 -0.6425 0.6466 -0.9946 1.0369 -1.5629 0.3536 0.4496 0.6112 0.6592 -0.8576 1.7339 0.234 1.5289 -0.9263 -0.1913 -1.9231 -1.2487 -0.3767 0.8566 1.544 1.7242 0.3179 0.5036 -2.664 0.7741 0.8596 -1.8636 2.7493 0.0765 2.3796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030450B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.6639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17547055907123626501 10319926 262 18339911689567178474 10498660 4 18196089950088611993 11582403 64 17413264102261075546 11595378 159 18113902679797843160 11640471 11 17676776391699636016 11725454 13 17917415523972080310 11796584 16 9078300824389915760 12107183 9 17972301938098600490 12156800 1 11262920580348684229 12173636 292 18336824204401384527 12236239 1 17314223552190502970 12596602 18 17168430470852683304 12788726 201 18043260230218487266 13009979 54 17677901325560986810 13294875 104 17833276311242099487 13402501 40 18202560704835113321 13583140 156 18130213956919985914 13965767 371 17534059662260988669 14081887 123 18410293639788082153 14178342 30 18260547835840483202 14739800 52 18046621481153885280 15961568 22 17833548281989369208 16988056 13 16388157263913881381 17818456 19 18262786372916244570 17876694 64 17749961079930022135 20510252 161 18411707590593736899 20567600 299 16533403853960630637 20600515 1 18052276268938228171 21033650 10 18188794824214495176 21304303 282 18119779509899168751 21427221 339 17750223730260298560 21591340 35 17406837284924842880 22149856 69 17829631474528466369 22182313 1 17775297071051377396 22956985 138 16531163684564818658 23402539 116 18197776802952503431 23557571 272 18269570457942586455 23559900 14 18340499897886150934 238 59 16773505565206044900 3187 122 18195235852807110129 350125 39 18048050575317302067 469060 322 18190766278453978195 57124632 79 17758390773656318565 574716 61 13614232720075837592 57527585 21 17060340725258074265 6442390 28 18124057653834533361 7808743 9 18335710437809327756 81228 2 18195274258848055427 84936 182 17764870191314990817 90316 7 18265618877914725995 9849439 229 18120088386604463365 9981440 41 18262232197686296161 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 8.53 4.3 1.52 7.98 2.01 -0.52 4.32 1.64 -7.58 0.42 1.28 -0.04 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 9 14 15 13 2 11 17 7 10 8 12 6 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 10 0.57 11 0.12 12 0.18 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 3 -0.55 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.63 6 0.06 7 0.09 8 0.12 9 0.36 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 6 13 14 hydrophobe 6 11 12 20 21 22 23 rings 6 4 5 9 11 12 15 rings 6 7 8 16 17 18 19 rings 23 0 0 0 0 0 0 0 1 8