60401090 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 12 13 14 16 14 17 20 15 13 15 29 8 9 10 23 9 24 25 26 27 11 12 13 14 28 17 19 30 31 18 21 32 33 34 35 21 22 36 37 38 39 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 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 35 36 37 38 39 1.2134 0.5938 2.5144 -3.1334 -1.5816 -0.5896 4.456 5.4634 4.8258 3.0728 1.8435 2.8754 0.7532 1.7151 -1.6714 0.3553 -3.0316 -4.2779 -0.9195 -4.4593 -5.2051 -4.8127 4.8346 6.5025 5.185 4.1321 5.437 3.6235 -0.8345 1.1985 0.2557 -4.4965 -1.7671 -0.843 -1.1309 -6.2821 -5.8938 -4.3275 -4.4932 -2.6109 1.778 2.0087 0.3383 -2.8169 -0.706 -0.2177 -0.467 0.8846 -0.8587 -0.1396 -2.212 -0.9709 1.2873 -1.6059 3.1867 -1.0063 -1.5717 3.5193 0.6347 -0.5061 2.052 -0.1405 -0.5648 -1.0663 1.1817 1.6938 -2.99 0.2744 3.7263 3.4716 -2.6199 2.9739 3.2161 4.5912 -0.5652 2.1788 2.4726 2.6286 0.0392 0.1905 -1.0573 -0.1198 0.2235 -0.1209 -0.3509 0.733 0.5979 -0.2287 -0.2701 -0.0643 -0.136 -0.4316 0.0521 0.1009 0.0479 0.1869 0.8466 -0.0875 0.0987 -0.2502 -1.3646 0.4422 1.5914 1.3751 0.2163 -0.0005 -0.2391 0.5459 -0.9521 0.3334 0.4196 1.8959 0.8021 0.1636 -0.3646 -1.1365 0.6233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399A5C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16677516851630169533 10688039 33 18040152898689359701 10906281 52 18262536856959656460 1100329 8 18337672039593669162 11646440 116 18342184383637116443 116883 192 18126294034198973022 12293681 4 18259993686026794467 12403259 226 18193274328801132411 12403260 363 18265892639288402519 12507557 5 18412547630647070171 12788726 201 18337674118489657792 12838862 33 18266441141162159721 12954195 1 17985004608892875734 13140716 1 18265892635030092050 13402501 40 18409445869622063973 138480 1 14663865630007893585 14466204 15 18408880750293199578 14765038 42 18057621879697938513 14790565 3 18264776648024346028 14866123 147 17041200135026721939 15042514 8 16822766739969078698 15081414 286 18342188734375715562 15196674 1 18410293566990208255 15238133 3 18260838085266094318 1601671 61 18409728456900196238 19784866 9 18334293180216179610 21033648 29 17703214191855481627 21267235 1 18410022051858196599 21279426 13 18267022756525868054 21421861 104 17751067025725250066 22113638 7 18341329002029153669 221357 26 18410291420070647133 23402539 116 18272081699640489663 23559900 14 18341613655751739678 335352 9 18408886234945539110 34934 24 18412258441624687886 350125 39 18265337403106943515 3524813 1 18114173138600203669 3680242 22 18261111820701233578 5104073 3 18263649631056319571 58260988 647 14418961866368260432 59755656 215 18339929212902455214 653340 110 18197495134438546520 7226269 152 18408316679622384760 9981440 41 17114092829393611137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 10.92 3.58 0.75 2.87 2.06 -0.01 -0.25 -0.78 0.89 -0.4 -0.31 0.2 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 898.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 60 59 26 56 8 54 50 55 19 35 30 20 61 48 57 6 32 36 47 3 43 41 51 16 53 37 9 46 44 12 52 62 39 38 10 49 18 27 2 28 21 4 33 13 45 5 29 7 25 11 15 63 22 24 42 31 34 58 17 40 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.09 11 -0.09 12 -0.11 13 0.1 14 0.81 15 0.71 16 0.28 17 0.05 18 -0.15 2 -0.43 20 -0.04 21 -0.15 22 0.18 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 29 0.37 3 -0.57 32 0.15 36 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.01 8 -0.2 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 10 11 12 13 rings 5 4 17 18 20 21 rings 22 0 0 0 0 0 0 0 1 11