5280443 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 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 7 8 12 28 10 14 29 20 30 7 10 12 13 9 11 16 17 11 21 15 14 22 15 23 18 24 19 25 20 26 20 27 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.0681 -4.1237 -1.7265 -4.331 6.2534 -2.0651 -1.4328 0.7138 2.1664 -1.2389 0.2238 -3.4593 -2.1933 -3.5862 -4.2176 3.043 2.6702 4.4151 4.0423 4.9148 0.8368 -1.7039 -5.3033 2.6918 2.0141 5.0842 4.4259 -3.4973 -5.2737 6.7054 0.78 -1.8702 -2.9343 2.8645 0.649 -0.6003 0.6394 -0.3621 -0.0973 -1.8145 -1.6099 -0.6835 1.8062 1.7275 0.4853 -1.0335 1.0909 -0.7831 1.3414 0.4043 -2.5001 2.775 0.4227 -1.96 1.835 -1.5187 2.2675 -2.6081 2.6256 -0.1037 -0.0476 0.1093 0.1829 -0.199 -0.0391 0.0351 -0.0429 0.0367 0.0176 0.1154 0.1094 0.0353 -0.1218 -0.1217 -0.0433 -0.5363 0.5521 -0.555 0.5331 -0.0203 0.1876 -0.1831 -0.0434 -0.9827 0.9973 -0.9936 0.9526 0.162 -0.1869 -0.4576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18335983090743610973 10319926 262 18339344337187947850 10411042 1 17833271196427205891 10493431 412 18339369544277550625 10498660 4 18336260146151624709 10608611 8 18342173405853837512 10646746 165 18410292501880224548 11315181 36 17967532415338923724 12107183 9 17973996255225508682 12173636 292 18409726227717107541 12236239 1 17458341966376888130 12390115 104 18270696268119625369 12403259 415 18202279234227041088 12500047 106 18411979165633848254 13073987 5 18334573538601782738 13140716 1 17974859676764465403 13544592 145 18269848531875060550 14508225 48 18124582335750861655 14790565 3 17908712730609502257 15042514 8 18192436496683379403 15196674 1 18411138009184468990 15375358 24 18272089392275024390 17844677 252 18338524131077601056 18186145 218 18201727210401115800 200 152 17060622204808618226 20510252 161 18342459253144016673 20645477 56 18410013234284757832 20645477 70 17203058396143606462 21033648 29 18271516554985427096 21065198 57 18411699920035301594 21236236 1 18412826893710328947 21267235 1 18337116777299593123 21279426 13 18269277859449011198 21421861 104 17750502976618702298 23402539 116 18412538829647092654 23402655 69 18131067100338114972 23557571 272 18342746247148492668 23559900 14 18271807861775124550 245318 6 16448986100328701468 283562 15 18410291424461079675 2916195 48 18342730849902058064 3004659 81 18335425613612532158 335352 9 18267022748231475478 350125 39 18410298038462750009 3545911 37 18342460348455732712 4028521 119 18341892965631935697 4214541 1 18411419514231212472 474 4 16879077545412114420 495365 180 17346021334593014002 5104073 3 18410011005465809410 542803 24 17530686524359763644 559249 180 18337386046670377618 633830 44 18199743644401676445 69090 78 18272086119177836790 77779 3 18412263930592437412 9709674 26 18342463655380539086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 10.96 2.41 0.66 9.09 0.24 0 -3.75 0.48 -2.84 -0.06 0.21 -0.01 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.39 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.16 10 0.47 11 -0.14 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.08 8 0.05 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 15 rings 6 9 16 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 57