2137329 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 52 53 54 55 56 57 58 59 60 61 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 11 11 12 13 14 14 15 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 34 34 34 18 32 19 33 21 34 7 11 12 6 10 13 8 14 10 15 10 12 13 16 35 36 37 17 18 38 19 39 21 24 20 22 19 23 40 27 26 41 25 29 28 42 26 31 43 30 44 30 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 52 53 54 55 56 57 58 59 60 61 5.5334 4.819 -0.8654 0.8412 -0.399 -1.8403 1.8776 1.5496 -0.8744 0.1382 1.2075 -0.4829 -2.1059 3.2408 2.5247 1.44 -3.4504 4.2215 3.8649 -4.5539 0.3909 -3.6521 -5.8356 2.7186 -6.0255 -4.9338 0.6239 2.9515 -6.9888 1.9041 -7.388 6.235 5.1898 -1.876 2.0558 0.3987 -1.1884 3.5931 2.2517 -4.4092 -2.8391 3.5758 -5.0654 -0.1391 3.9506 -6.6707 -7.7166 -7.4795 2.0875 -7.821 -8.0488 -7.362 7.2659 5.7782 6.2475 5.9631 5.5962 4.3294 -2.8092 -2.0461 -1.6649 0.8344 3.2289 -3.4294 -0.4483 3.0521 2.8546 0.4552 1.6886 1.0028 1.9823 -1.7036 -0.1223 1.6686 0.2001 2.616 -2.7796 1.11 1.1255 2.328 1.9522 -3.5888 -0.2756 1.4186 -2.9484 0.0377 -0.8093 -4.5826 -3.9421 2.3452 -4.7592 -0.5569 0.1445 4.2085 -4.3078 -1.6125 -2.0156 -0.8621 -0.6624 3.555 3.0293 -0.9663 -2.3835 -1.8867 -5.2543 -4.0885 3.3935 2.2405 2.144 -5.5345 -0.3004 -0.2031 -1.6505 -0.0095 -0.8325 0.7364 4.8462 3.73 4.8319 -4.0383 -4.1674 -5.3512 0.6184 -0.5848 0.6149 0.9052 -0.84 -0.8546 0.5408 -0.0791 0.0476 -0.3209 1.5553 0.6403 -0.3577 0.7626 -0.4555 0.5311 -0.2172 0.3864 -0.2197 -0.0253 0.1124 -0.271 0.11 0.0134 0.055 -0.1354 -0.8384 -0.9374 0.3149 -1.3632 0.1979 -0.4131 0.3833 0.1238 2.2436 2.2318 0.9924 1.3115 -0.9294 0.0232 -0.4686 0.3463 -0.1916 -1.216 -1.3374 0.3291 -0.4963 1.2728 -2.1014 1.1701 -0.6002 0.1347 -0.0827 -0.6007 -1.3338 -0.0536 1.2799 0.6469 0.6296 -0.9492 0.3812 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209CF100000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 162.624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193275183611199629 10169797 241 18188507774059732939 10483366 6 18339936913799967998 10906281 52 17968392198845746817 11135926 11 18410283710362043741 11421498 54 18059858324718424801 11488393 25 18266188240265116898 11513181 2 18201719578915145023 11719270 70 18411412916881942585 12156800 1 17900004881647495127 12788726 201 17687172502485590898 1361 2 18409450280009826697 13692114 37 18197765790228731315 14028597 1 17702965694402255585 14790565 3 18337391642469679025 14863182 85 18334860493666339852 15297060 5 18199192964969223392 15400415 2 18411418453406543005 15439362 3 18411140207880521009 15664445 248 17910965633934097814 15775530 1 17391903765198675524 15927050 60 18341050813109327567 16728300 4 17389915917833636850 17909252 39 18125163740566999034 18681886 176 18334570287280358848 19315958 150 18337958884161033089 20028762 73 18412542128419495620 20580484 21 17474389077130714753 21133410 38 18271812337579920463 21197605 99 18335143154370970715 21344244 181 18201452384661819606 21344244 246 18269562642020570830 23559900 14 18121209875653141925 23929065 36 17333354101574586488 38695281 34 18411136969543939987 4017518 198 18269285698349726870 4461854 278 18122361317973834611 46194498 28 18193837042130705215 5080951 261 17613684405123645820 5265222 85 18194411214796858380 5776283 40 18337689515874268942 59755656 215 18261395524829182914 6036956 94 16166948267858622100 653340 110 17692240151150872312 6669772 16 18342462556121619110 6700243 42 16548072481710927006 9658208 31 18199461259208579176 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 14.19 6.62 0.95 17.94 6.9 0.04 -10.73 0.35 -6.72 -1.68 -0.46 0.41 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1474.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 56 67 76 77 11 15 66 34 85 68 79 58 31 10 84 63 78 47 74 62 55 29 71 52 53 70 23 26 87 51 82 18 49 54 27 69 20 57 61 50 46 30 64 12 80 73 22 3 83 24 38 25 86 88 21 36 8 65 14 1 81 89 33 4 44 2 48 90 75 42 28 60 41 16 13 40 43 39 59 72 37 5 17 32 45 7 35 19 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.09 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.14 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 -0.15 31 0.14 32 0.28 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 21 24 27 28 30 rings 6 17 20 22 23 25 26 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 18 19 rings 34 0 0 0 0 0 0 0 1 1