68856 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 17 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 15 15 16 16 17 17 20 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 20 22 18 27 14 18 19 11 14 19 12 13 19 28 35 11 13 16 17 14 18 30 15 22 23 20 31 21 32 21 33 24 25 34 26 36 26 37 38 29 39 40 41 42 43 44 45 46 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 14 18 30 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 3.1662 1.9763 -3.25 -2.4167 -1.5478 -1.307 -1.2917 0.1224 -3.2135 0.9208 -0.1722 -1.1871 1.0759 -1.7026 2.4001 1.9416 -0.1758 -1.9863 -1.8957 1.9079 0.8511 2.7823 3.2384 4.0212 4.4773 4.8687 -4.1281 -3.9936 -5.4818 -1.1582 2.7651 -1.0074 0.7986 2.953 -3.6817 4.3254 5.1343 5.8324 -3.7127 -4.2313 -4.8091 -4.3998 -3.3653 -5.9016 -5.3921 -6.1799 -3.1081 3.2048 1.915 0.5065 3.354 -3.3109 -1.2873 1.3993 -2.0133 -0.8471 -1.6853 0.9769 0.5298 0.0578 0.9463 -1.2935 -2.9793 2.23 -2.2977 -2.5755 -3.4203 2.281 -0.008 2.6673 0.3784 1.7159 3.0279 -2.8802 2.5156 0.4956 -0.6332 -3.6621 -4.4221 -1.0518 -1.2161 3.7088 -0.3608 2.017 3.6895 3.5816 -2.2986 -3.6909 -3.2974 1.8375 1.9441 3.3421 -3.0628 -0.1194 -1.0521 1.5056 -0.4448 1.7158 0.5197 -0.0239 1.6859 -0.6165 -0.3113 -0.4843 -0.0615 0.6044 0.4837 -1.4778 -0.8751 -0.6486 1.328 -2.0178 -1.7128 0.4235 1.0478 0.9351 1.5593 1.5029 -1.2487 2.5378 -1.6919 -1.469 -1.7443 -0.7144 -2.1316 1.1386 1.268 0.8916 2.0083 1.9027 -2.0171 -0.3088 2.9733 1.9277 3.3289 -0.9415 -2.6215 -1.8512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.28 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17484835892985794832 108634 29 18333449829428785311 10906281 52 18408887369181096773 11227688 84 17267532499271053519 11297750 10 18122376568764275175 11421498 54 13123415157669934401 12293681 160 17115241261104563358 12293681 25 18340213985812402471 12422481 6 18267881646895498683 12597179 24 18410003308810567629 13004483 165 17335029727108583118 13140716 1 18340783554062396842 13149001 5 18124049935156070103 133893 2 17274266028637377526 13540713 4 18339938042700834303 13583140 156 17753592831298141466 13965767 371 17840321226159975490 14840074 17 17762628681989531152 15420108 30 17117217620402490425 15775530 1 18339095790965962935 17980427 26 17758088438123483861 1979834 28 17767159701095010011 20600515 1 17460883040680804647 20775438 99 18126822951438378495 21197605 99 18339631331033992709 22182313 1 18340781385198916175 23419403 2 18057909972997393830 23559900 14 18264503788324217924 23598288 3 18119232107648314904 238 59 18128813053945148565 244849 19 18340776935866083159 2748010 2 18341346516969382566 352729 6 18411695508629791036 376196 1 18051657058765409620 4017518 198 17489288791263234574 59444896 2 17472920339035728687 59554788 248 18271526519609908780 59554788 62 18056773237088802783 9862522 239 18128250284654750778 9981440 41 18129358480527272528 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.98 8.26 5.27 2.38 2.7 1.27 -0.09 -6.46 0.9 0.76 -1.38 0.57 2.41 6.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 10 62 43 42 60 64 53 48 47 54 66 49 25 16 41 55 44 11 52 23 38 4 50 51 40 12 3 35 61 37 63 36 34 2 39 13 31 59 28 32 57 58 26 56 14 29 17 18 30 33 21 46 45 8 20 19 22 7 15 9 27 6 24 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.09 11 0.12 12 0.37 13 0.28 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.66 19 0.69 2 -0.19 20 0.18 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.3 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.24 8 -0.7 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 12 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 10 11 16 17 20 21 rings 6 15 22 23 24 25 26 rings 7 7 8 10 11 12 13 14 rings 29 1 0 1 0 0 0 0 1 2