73416 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 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 17 18 18 19 19 20 22 22 23 24 24 24 25 25 25 10 13 8 35 9 36 16 24 21 23 17 25 15 21 9 11 12 10 26 27 28 29 30 31 32 33 34 16 19 15 17 20 16 18 21 22 20 37 38 23 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 9 3 8 10 26 3 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 2.1767 5.7255 4.6524 0.0614 -4.8605 -3.2938 -2.4914 5.8072 4.578 3.2273 5.8215 7.121 0.9006 -1.7103 -1.4994 -0.1859 -3.0256 -4.0735 0.6848 -0.6176 -3.731 -5.4891 -5.9172 0.2097 -4.0709 4.5996 3.1902 3.1251 5.8028 4.9763 6.7206 7.9795 7.2341 7.1845 5.8239 4.5317 1.4699 -0.7635 -6.1288 -6.8915 -0.6994 0.3879 1.0664 -3.7163 -3.9686 -5.121 -0.6303 1.1851 -1.4398 -2.3606 -1.741 2.5746 -1.4858 0.5543 -0.3692 0.3228 1.6591 -0.2322 -0.1679 0.782 -0.5934 -1.0367 1.2565 0.3393 1.1801 1.6548 -0.9832 0.3807 -0.9069 -3.2087 3.2664 -0.8439 0.7446 1.1065 1.2431 2.345 2.2788 0.4358 -0.7502 -0.9721 0.5001 -1.064 1.9181 2.7144 1.2319 -1.37 -3.2072 -4.2274 -2.8973 4.3006 2.832 3.2823 0.2223 -1.1787 -0.6751 0.4839 0.2405 -0.5068 0.257 0.1028 0.2747 0.0755 1.1675 0.1626 0.1047 -0.1369 0.1199 0.2353 -0.2584 -0.1189 -0.1472 -0.268 0.1323 -0.1646 0.0596 -0.6491 0.4651 1.2628 -0.9365 0.834 2.1799 1.0495 1.0672 0.0264 1.1205 -0.6429 -1.8612 -1.5634 -0.265 -0.4662 -0.3459 0.1159 -1.2587 -0.2937 -1.2552 0.5061 1.4657 0.1624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011EC800000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.7627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338225086080682128 10050765 1 18194682554183331243 10411042 1 17905327678316543531 10595046 47 18334295379360552948 10906281 52 18261692406064620003 11315181 36 18187085065562332452 11524674 6 16773798125366922159 12107183 9 17684921406566397048 12236239 1 17603584140706731138 12390115 104 18271254819783897025 12403259 415 18131342016678309920 12516196 113 18272088322601483232 12838862 33 18336247000058273109 12916748 109 18408606963460942266 13073987 5 18408601431717119106 13140716 1 18192720162293267059 13288520 33 18409448107357774509 13402501 40 18413388748257185754 13533116 47 17632300047720513230 14790565 3 18410014329807457888 15042514 8 18192433197932146731 15196674 1 18337390431214457410 16087824 20 18411415113161060135 17844677 252 18342462547474207408 17980427 23 17822302270574349501 18681886 176 18337102466610877409 19489759 90 17967249797336500977 21033648 29 18059558205357175968 21236236 1 18410573959740694329 21267235 1 18335143146260843323 21279426 13 18268995272038802102 23402539 116 18341045310844342390 23559900 14 18267859656557765953 283562 15 18339361868590568753 2916195 48 18343295977245551856 3004659 81 18334576816273531634 335352 9 18408320004560048773 34797466 226 17775292703027770676 350125 39 18409450310386418597 3545911 37 18412263943973101004 4073 2 18040439932308585578 4214541 1 18409448068139118556 4325135 7 18333733528976866516 474229 33 18410292518775529974 5104073 3 18263362499380716370 59755656 215 18411136922347084567 59755656 520 17167857595641713690 9981440 41 18260554398455592699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.29 15.76 2.74 0.77 17.92 0.07 -0.01 3.06 0.62 -2.34 -0.05 0.55 0.11 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.673 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 33 98 97 32 70 60 58 103 86 50 39 43 64 22 96 81 74 94 5 95 91 65 71 41 13 17 4 69 34 46 27 29 38 15 37 101 56 78 84 82 55 66 20 93 51 76 25 80 77 19 57 102 21 26 68 99 10 23 49 6 100 3 75 12 36 89 8 62 28 24 45 90 1 2 47 59 48 53 72 92 40 83 16 88 85 73 7 52 42 87 11 30 14 44 54 63 67 18 31 79 35 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.28 13 0.08 15 0.31 16 0.08 17 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.4 22 -0.15 23 -0.01 24 0.28 25 0.28 3 -0.68 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.28 6 -0.36 7 -0.57 8 0.28 9 0.28 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 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 3 8 11 12 hydrophobe 5 5 18 21 22 23 rings 6 13 14 15 16 19 20 rings 6 7 14 15 17 18 21 rings 25 1 0 1 0 0 0 0 1 1