54731752 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 16 9 9 9 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 13 14 14 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 12 13 17 17 25 16 34 19 10 19 27 12 15 10 11 12 13 14 17 16 15 26 18 20 28 21 22 20 29 23 30 24 31 25 32 25 33 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -1.2564 -1.6251 -1.6232 7.3054 -4.1804 -5.6791 -3.4063 1.0923 -0.9697 -2.371 -0.2172 -0.2512 -2.6712 1.1716 1.7542 -4.0004 -0.8301 3.1939 -4.7357 -5.0033 3.9459 3.8309 5.3347 5.2198 5.9716 1.7809 -3.177 -0.0659 -6.0425 3.469 3.2623 5.9205 5.7163 -5.1373 2.3844 -2.9232 -3.0275 0.4728 3.2868 -1.2299 -0.8379 1.135 -0.1841 0.0879 -1.3757 1.0066 1.4335 -1.2931 -0.04 1.9268 -2.7393 0.0919 -0.4419 1.0346 -0.4966 0.809 -0.3678 0.9379 0.3496 -2.1914 -1.8244 -3.5217 1.3452 -1.0547 1.2718 -0.8246 1.4955 3.4626 0.1195 -1.2236 0.9422 0.0145 0.16 -0.0588 -0.0392 0.057 -0.0064 0.0066 -0.065 0.0516 0.0719 -0.0624 -0.0016 0.095 -0.1301 0.0023 -0.0206 0.0508 1.0191 -1.0105 1.0234 -1.0063 0.0107 -0.113 -0.0871 -0.1684 0.0649 1.8215 -1.8138 1.8156 -1.795 0.1676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034323E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17907296903483563295 10675989 125 17253703877441478053 10906281 52 18339380603116457825 1100329 8 18265615562241800987 11315181 36 17894634785653529456 11578080 2 13612867027924063369 11963148 33 18339354266541672615 12107183 9 17467340132988696568 12236239 1 18113616773058577936 12390115 104 18129672897908463561 12403259 415 17988633108385475872 12403814 3 17676201368635285677 12788726 201 17917431961060024728 12838862 33 18339625777805198573 13140716 1 18195525019901332338 13533116 47 17385715860587566168 13785724 45 17543061287234320370 13862211 1 18411696634264241239 14790565 3 18409735036452951252 15042514 8 18266741470987160611 15131766 46 16083077319116810454 15196674 1 18338798905482914467 15927050 60 18411136909457693674 16087824 20 18412823608999760431 17980427 23 17894923901498548557 20028762 73 17987513883306711047 20511986 3 18040985259467787388 20645477 70 16415211031699777374 21033648 29 17917132953546679424 21236236 1 18411700972112508481 21267235 1 18410861001200450107 21279426 13 18198628735416299582 22182313 1 18127719117132870223 23366157 5 17828208696725832387 23402539 116 18342170076890128021 23559900 14 18200884985401562118 25147074 1 18261658329916043146 283562 15 18341614768269342105 3004659 81 18336549314364042362 3178227 256 18336560399521419315 335352 9 18411415138334751965 34797466 226 17775014539597582292 350125 39 18410856568905483633 3545911 37 18411419514790258278 474229 33 18411136931184575007 5104073 3 18193564372211069793 5486654 2 18341894073923525557 559249 180 18409163282348991842 7226269 152 18131351895171772880 9981440 41 18334300825390056787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.82 13.56 2.75 0.84 12.91 0.83 0.03 -3.92 -0.3 -3.73 0.08 0.7 0.14 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.752 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.06 11 -0.14 12 0.3 13 -0.01 14 -0.15 15 0.31 16 0.12 17 0.82 19 0.62 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.15 27 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.19 5 -0.53 6 -0.57 7 -0.49 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 9 10 12 13 rings 6 18 21 22 23 24 25 rings 6 7 10 13 16 19 20 rings 6 8 9 11 12 14 15 rings 25 0 0 0 0 0 0 0 1 9