54680746 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 16 8 8 7 7 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 14 15 16 16 16 17 18 19 13 15 17 31 18 10 13 14 18 29 7 10 11 8 20 21 9 22 23 10 24 25 12 16 13 14 15 17 26 27 28 19 19 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 0.7105 3.7684 3.9708 -1.8938 1.893 -2.6113 -3.8924 -4.8941 -4.3081 -2.8334 -1.3152 -0.2729 -0.6371 1.1506 1.8085 -1.0875 3.2219 3.2799 3.9422 -3.9205 -4.0958 -4.9781 -5.8974 -4.5981 -4.5966 -0.4682 -2.0082 -0.5906 1.411 5.0267 4.7368 -2.2787 -2.3456 2.4135 -1.7333 1.4132 0.5953 1.3598 0.2791 -1.066 -0.7741 1.0749 0.1191 -1.2304 0.2382 -0.975 2.5515 -1.0856 1.3961 0.0481 2.2029 1.7012 0.2849 0.4536 -1.3011 -1.8819 2.8271 3.1346 2.865 2.3034 0.0335 -2.2526 -0.0049 0.0326 0.0211 -0.0415 -0.0002 -0.0419 -0.089 0.345 -0.1058 -0.0463 -0.0375 -0.0211 -0.0234 -0.0056 0.0054 -0.0528 0.0224 0.016 0.0276 0.6065 -1.1091 1.4408 -0.0559 -1.1348 0.5621 -0.9126 -0.1399 0.8708 -0.0036 0.0405 0.0438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425CAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618222802170236823 10608611 8 18409727339749828340 10616163 171 18340207521607209463 10967382 1 18410574019690563574 1100329 8 16968294813101424859 11132069 177 18412256242426891433 11471102 20 18410852144471574591 12403259 226 18264202513701330940 12403259 415 18187081724351914349 12403260 363 18339071588677381522 13140716 1 18409168822250356883 13221675 6 18410291367866732363 13583140 156 16661185032005678497 13675066 3 18113341916341458339 14787075 74 18339078310765429979 14790565 3 18268718212684669145 14866123 147 16758887317712885714 15196674 1 18410855464850403503 15442244 35 18266740186622555954 15536298 74 18413108363774835406 16945 1 18266455412704896919 17492 89 18410573968020009683 17804303 29 18338240349481692118 18186145 218 17822005398044936391 19591789 44 18410855469098391739 200 152 18131062715334579383 20510252 161 18342176644169722529 20645477 70 18341331119458982854 21267235 1 18410582768407466471 21452121 103 18340759408252007432 21501502 16 18413107251378305714 21652331 79 18409730672739447493 221490 88 18409174294202189626 22854114 111 18335421261765818502 2334 1 18338797943404978430 23402539 116 18343012285975850847 23463225 33 18409448080954942047 23559900 14 18341327786991518394 2748010 2 18338520853600601935 3286 77 18261392179276655838 335352 9 18266458694123085095 34934 24 18340200907362341557 350125 39 18410013200415733812 3545911 37 18410013260334149444 4214541 1 18338516344159215169 4409770 3 16743947184042609196 474 4 17677054671679790044 5104073 3 18409731750960654651 537710 114 18410861000842150253 633830 44 18342175548805219687 69090 78 18412822499573923191 7364860 26 18413108342859304526 77779 3 18410857659446842459 8809292 202 18261398827701654043 9709674 26 18411705361168658647 9981440 41 17975973486538719800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 8.57 2.55 0.61 1.81 0.31 0 0.73 -0.3 -1.4 0.03 0.07 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.17 11 -0.14 13 0.3 14 0.06 15 -0.01 16 0.14 17 0.12 18 0.62 19 -0.14 2 -0.53 29 0.37 3 -0.57 30 0.15 31 0.45 4 -0.57 5 -0.49 6 -0.14 7 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 12 13 14 15 rings 5 6 7 8 9 10 rings 6 4 6 10 11 12 13 rings 6 5 14 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 9