11973204 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 62 63 64 65 66 8 8 7 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 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 30 31 31 31 32 32 33 33 35 35 35 36 36 36 11 34 36 8 10 37 9 12 13 18 44 14 23 8 9 11 16 17 14 19 15 13 20 22 21 25 26 38 39 40 41 42 43 24 31 27 45 29 46 28 47 30 48 24 35 49 32 50 33 51 28 52 53 30 54 55 56 57 58 34 59 34 60 61 62 63 64 65 66 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 9 11 8 3 16 1 1 18 5 31 24 23 49 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 62 63 64 65 66 -2.4046 -6.9768 0.7936 0.0816 2.8554 3.4621 -1.0168 -0.4246 -0.339 1.4838 -2.3321 0.6567 2.0552 2.8521 -3.562 -1.015 -0.2183 4.0982 0.9102 -0.1839 3.5916 2.5481 4.0786 4.6923 -3.4404 -4.7905 1.6606 3.0003 0.3335 1.6974 4.8057 -4.5962 -5.9461 -5.849 4.2434 -6.8052 1.266 -1.6223 -0.2319 -1.6586 -0.9138 0.802 -0.4467 2.4106 -0.1382 -1.2518 4.6338 3.6066 5.6426 -2.4898 -4.8877 1.1899 3.5783 -0.3242 2.1075 5.296 5.5867 4.1109 -4.4491 -6.9194 4.7742 4.8179 3.2627 -6.2687 -7.8042 -6.3344 -0.1745 -0.1316 -1.5528 1.2478 1.6746 -1.1238 -0.2929 -1.4815 1.0145 -2.5776 -0.2269 2.498 2.7218 -2.3659 -0.2007 -2.7787 2.0125 1.6015 -3.801 3.5128 -3.3575 3.9845 -0.9065 0.4314 -0.2387 -0.1397 -4.7876 -4.5689 4.7563 4.9909 2.8613 -0.2146 -0.1157 -0.1532 -1.9427 -0.1743 -0.6601 -2.6358 -3.485 -3.2356 2.84 2.3989 1.5493 0.7716 -4.0153 3.3339 -3.1827 4.2134 0.4094 -0.2865 -0.1103 -5.7257 -5.3338 5.5374 5.9578 3.3387 2.6624 3.5649 -0.2463 -0.0683 -1.5265 -2.7918 -2.2859 0.7072 -0.1497 -1.11 3.0872 -1.2739 0.2289 -0.3553 -0.0553 -0.5177 1.1935 0.8984 0.8564 -0.4603 1.8624 -0.6729 -0.5596 -0.7749 1.0326 1.4116 1.9948 0.5547 -0.8335 -1.158 -1.4375 -0.9151 0.6077 0.8797 -0.3419 1.6592 -1.4812 -1.7786 -1.5043 -1.3823 0.9838 -1.1227 0.8785 -0.5124 1.6981 -2.6898 0.1525 2.3111 1.7068 0.6541 1.829 2.0593 2.9578 -0.1721 -0.6638 -1.261 -1.6938 -0.877 1.4056 -0.8613 2.7403 -1.7618 -2.2884 -1.8732 -1.6603 0.1304 1.7274 1.4537 -2.1969 1.3595 2.5592 1.3178 2.0385 -3.0569 -3.1373 -3.01 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6B25400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.98 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 17109595273117976957 11093857 51 18269294494247628542 11513181 2 17630062476389401966 11763715 3 17346053168505744003 11828532 37 17095525158377605521 12202916 173 18260817194861937634 12788726 201 17322406895334317667 1361 2 18413103983035047662 13642711 20 17897140490969900375 13690498 29 17189569389224779550 140371 6 18336847336805136184 14117953 113 18409728495903341268 14725015 67 18190728753314267018 15160629 57 17678753451726541036 15406563 228 18123454244661449623 15420108 30 17833830856699292584 15840311 113 17914353290259009705 18365409 1 17557690645301342391 19315092 285 17632294519427378850 1979834 28 18412832399652674592 20642791 105 17838327837470401506 20775438 99 17185556180335544532 21223535 225 18043519527113398213 21285901 2 18187358809655939532 23559900 14 18266200429350478538 24771293 8 18413385428089457752 394071 54 18410584980557892905 4017518 198 18128827516065327044 46194498 28 18334850628822715519 5171179 24 18124881157525324440 57527358 35 15984273903002038738 613672 6 18335428911166298739 70251023 43 18125727772704940603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 709.2 12.02 6.64 2.21 20.44 1.5 -0.33 -1.84 2.16 -10.2 5 1.84 -0.33 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 2 4 14 12 6 27 30 8 28 22 15 13 19 17 20 7 23 11 21 25 9 18 16 10 5 3 29 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.57 10 0.1 11 0.47 12 0.18 13 0.1 14 0.18 15 0.09 16 0.14 17 0.06 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 0.08 35 0.06 36 0.28 37 0.4 4 -0.63 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.63 60 0.15 7 0.03 8 -0.04 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 10 14 19 21 27 28 rings 6 12 13 20 22 29 30 rings 6 15 25 26 32 33 34 rings 36 0 0 0 2 2 0 0 1 52