2311082 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 16 16 15 8 7 7 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 2 2 3 3 3 3 5 5 6 6 7 7 8 8 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 9 10 14 22 4 5 8 9 14 24 9 11 14 23 12 13 11 15 16 17 25 18 26 20 27 21 28 19 29 19 30 31 21 32 33 23 34 35 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 3 4 5 8 9 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 1.5035 -2.9726 -0.9336 -1.3448 -1.4219 1.4687 -3.3238 -1.0121 0.7376 2.9571 2.7445 -0.227 -1.8576 -2.5802 4.1962 3.8117 -0.2887 -1.9195 -1.1349 5.2357 5.0481 -4.333 -4.3536 -0.944 0.4307 -2.4745 4.35 3.6761 0.3215 -2.5791 -1.1833 6.203 5.8681 -5.029 -5.1048 1.4712 2.5952 -0.1891 0.0256 0.8965 -0.2987 1.7802 -1.9028 0.2685 1.2363 0.2458 -2.8338 -2.2834 1.7068 1.8817 -0.1092 -4.1757 -3.6253 -4.5713 1.5116 0.5292 3.1908 2.6497 0.934 -2.5321 -1.5552 2.6496 -0.8753 -4.9123 -3.9337 -5.6161 1.9988 0.2544 3.8852 2.8581 1.4514 -1.7262 0.7591 2.2131 -0.3901 -0.4244 0.7018 0.2789 0.5066 0.5544 -0.4094 0.9429 -0.7526 -0.3432 0.6935 -1.2628 0.5668 -1.1287 -0.4689 -0.1636 -1.1298 -0.8686 0.3997 -1.2901 1.7524 -1.2695 1.4455 -2.021 1.0811 -1.9346 -0.7615 -0.0727 -1.7875 -1.3171 1.1497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002343AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.9774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18337401426410363253 105312 117 18410016520188155180 107951 10 18341897376579180207 1100329 8 18195525892334302218 11045515 52 17764023966603813419 11101153 10 17614003319446697388 11488393 25 17976835185706120259 11833330 49 18047183343793985771 12160290 23 18116693287886101305 12500047 106 18410296917428488148 12730499 353 18193565471855156873 12788726 201 18192414488785300827 12969540 114 18337386046106167677 133893 2 17617676357753963769 13540713 4 17916588790787811168 13681431 1 17257644522297375835 13955234 65 17905048050169631697 140371 6 16825305031196010139 14508225 48 17836077149857774911 15463212 79 18261100898551913760 15664445 248 16897384597954360397 15775530 1 17698701912131075305 15878777 1 11426847146722157539 167882 2 18047755901294167442 16988056 13 16749000521656042476 17357779 13 17769087183511484422 17539 30 18196929096403184487 1813 80 17618237537938804762 18785283 64 17975974259384737147 18915476 22 18050020895922236529 20600515 1 17107585846581325225 21033648 29 18412543202077735888 21120745 212 17759542340066072557 21285901 2 17914899974427644463 21304303 282 17906690930319634775 23557571 272 17906154506121111048 23558518 356 18044937028812228432 23559900 14 17910389821170153650 23598288 3 17606143867879066712 249057 25 17462276144100645108 27425 322 18343295947028437213 3057174 1 18267294344567030407 3298306 158 18191596241744212686 3729539 64 17908159689314022574 4015057 19 17346883355946453888 458136 41 18194965141419428057 59755656 520 18058751133614932321 633830 44 17986954059588197149 6442390 28 18410294692545751481 6669772 16 18270404858714838902 7399639 24 17337298032550633360 81228 2 18121213448833603011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.07 8.72 5.49 1.47 8.07 6.91 -0.12 -10.3 2.59 -7.02 0.89 -0.16 -0.3 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 50 73 71 51 26 75 63 65 49 37 84 53 5 79 88 83 23 80 36 68 52 87 62 45 89 58 32 28 29 82 55 19 34 81 16 76 42 70 11 43 30 66 57 56 14 48 64 40 44 27 61 67 60 21 78 15 74 7 17 85 24 54 31 10 46 22 20 47 86 38 9 13 72 41 6 69 39 25 12 8 35 59 4 18 77 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.04 11 0.23 12 -0.15 13 -0.15 14 0.46 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 0.08 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 1.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.7 5 -0.76 6 -0.57 7 -0.57 8 -0.14 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 donor 1 6 acceptor 3 5 7 14 cation 5 1 6 9 10 11 rings 5 2 7 14 22 23 rings 6 10 11 15 16 20 21 rings 6 8 12 13 17 18 19 rings 23 1 0 1 0 0 0 0 1 3