2136890 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 9 9 8 8 7 7 7 6 6 6 6 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 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 31 32 32 32 21 30 18 31 19 32 8 12 13 7 11 14 9 15 11 16 11 13 14 17 33 34 35 20 18 36 19 37 21 22 19 23 24 25 26 38 28 39 29 40 27 41 27 42 43 30 44 30 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 3.2151 -7.6275 5.0959 4.2355 0.4793 -0.9737 -2.4041 1.4611 1.0579 -1.3267 -0.3722 0.9226 -0.8658 -2.5993 2.8407 1.9772 1.1753 3.7657 3.3356 -3.9115 2.3248 0.2534 -4.0507 -5.0468 2.5563 0.485 1.6364 -5.3022 -6.2982 -6.4259 5.7987 4.5881 0.1285 1.7674 -1.5256 3.243 1.6468 -0.6686 -3.2127 -4.9688 3.4529 -0.2342 1.8161 -5.4043 -7.1733 5.7554 5.3836 6.8451 5.3177 5.0424 3.7076 -3.4156 -0.9015 0.9994 3.3854 -0.5112 2.9672 2.7019 0.449 1.6799 0.877 1.912 -1.7628 -0.2421 1.4931 0.2537 2.6614 -2.8017 1.2334 2.4318 0.868 -3.579 -2.9705 -0.5237 1.6532 -4.5416 -3.9331 -4.7185 -1.1196 1.0573 -0.3292 0.3685 4.3581 -2.1571 -1.627 -1.0223 -0.6602 3.5974 -2.4079 -1.1707 2.7351 -5.1531 -4.0759 -5.4689 -2.1981 1.6722 0.9815 -0.6249 0.2571 5.0421 3.8781 4.9333 1.46 0.3641 0.4763 -0.6456 0.8618 -0.7589 -0.7381 0.4915 -0.0876 0.0895 -0.2823 1.4694 0.6424 -0.2642 0.6685 -0.4676 0.4122 0.2885 -0.2768 -0.1002 0.4714 -0.6128 -0.1833 0.1422 -0.5112 -1.5955 -1.5448 -0.0268 0.2988 0.2144 -0.5916 0.3362 2.1203 2.1533 1.0002 1.0935 -0.9097 -0.6821 -0.4201 0.2162 -0.4714 -2.3969 -2.3091 -0.1038 0.4875 -1.4974 -0.7898 -0.2948 -0.1058 1.2088 0.6395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B3A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.3323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18264769853671056421 10190206 1 18053088811909235302 10906281 52 18041296429901247273 11014199 57 17836648522162981408 11135926 11 18410847785739074573 11181472 205 18342178805593774753 11421498 54 17989495095500223977 11445158 3 17606118635590139397 11488393 25 18338812099696885970 11719270 70 18411131463680651281 11963148 33 18261667168974939563 12788726 201 17617646001294692298 1361 2 18337110175882040152 13692114 37 18196642111205187187 14028597 1 17704084975163257753 14790565 3 18266740366689805685 14863182 85 18408327682932919327 15274700 242 18047729771277115210 15927050 60 18268710696238511814 16728300 4 17679836269100494794 17909252 39 18197502822429694306 18681886 176 18337104674414478472 1979834 28 18270950259247109979 20028762 73 18412544348769816644 20771845 140 18202556298267154747 21197605 99 18262805197837309851 21344244 181 18129117743652591494 21344244 246 18269847428327435014 21521721 280 18268717284507503449 2260408 40 17486771879164158043 23559900 14 18121490264039984981 23929065 36 17262138742123094936 3411729 13 18408886235177757723 38695281 34 18340769337794642615 4017518 198 18270411602578046942 4280585 95 17616806639741053730 4461854 278 18051430749155978659 46194498 28 18266739074157876719 5265222 85 18265063607721760164 5776283 40 18267886007189111540 59755656 215 18260833687040247675 6669772 16 18342746255917749862 6700243 42 16692473564326993742 9658208 31 17983292913812141528 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.32 12.9 6.26 1.05 20.17 5.49 -0.01 -5.74 0.88 -9.24 -1.9 -0.57 0.84 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1378.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 17 16 5 24 25 6 8 13 23 26 14 9 19 18 2 15 21 7 22 12 3 4 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.03 11 0.35 12 0.51 13 -0.05 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.19 20 0.09 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 5 8 9 10 11 13 rings 6 8 9 15 16 18 19 rings 32 0 0 0 0 0 0 0 1 1