9861730 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 16 17 18 18 19 19 20 20 21 23 23 23 9 13 15 23 22 18 22 43 19 22 44 8 9 11 24 8 10 12 25 26 27 10 28 29 30 12 31 32 33 34 14 15 17 35 20 17 18 19 36 21 37 38 39 40 21 42 41 45 46 47 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 8 9 11 24 1 1 7 8 12 10 25 2 1 9 1 10 6 28 2 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 -1.9515 -1.9689 6.714 5.1684 4.7584 -4.1432 -4.4738 -4.8243 -2.7144 -2.9403 -4.8699 -5.0889 -0.7934 0.3932 -0.8094 2.8739 1.5783 3.9248 3.4939 0.3758 1.5696 5.6198 -1.8921 -4.198 -4.8194 -5.9028 -4.3703 -2.2334 -2.4626 -2.5524 -4.2888 -5.8351 -6.1609 -4.6141 0.3889 2.6682 4.1696 3.584 2.8334 3.7044 2.481 0.4442 5.7852 5.0693 -1.2624 -2.9037 -1.5804 -0.0085 2.6304 -1.6997 -0.438 -1.1677 -0.1091 -2.2409 -0.8741 -0.6845 -2.1513 -0.6744 -2.1476 0.5951 -0.13 1.9157 -0.3094 0.4734 0.3122 -0.4548 2.519 1.798 -1.1317 3.9778 0.9772 -3.1036 -0.6922 -0.693 -0.62 -2.3826 -2.8437 -0.5659 -0.1761 -2.3735 -2.8296 -1.1613 -1.323 1.3426 0.3215 -1.0134 0.5135 2.2873 3.5425 -0.3837 -1.6579 4.5924 4.3937 4.0282 0.9275 0.0561 -0.1277 0.9991 -1.1966 -0.0983 0.4553 1.0401 -0.062 0.3401 -1.3289 -0.9521 0.5107 0.5302 0.0758 0.1272 0.1094 1.0477 -1.2631 -0.3451 -0.3282 -0.112 -0.405 -0.0057 1.028 1.0968 2.0199 -1.0471 1.2989 -0.4142 -2.2501 -1.4741 -0.9249 -1.6646 0.8735 0.5019 0.7671 2.0888 -1.9351 -1.7303 -0.6603 -0.6972 1.8038 -2.0297 0.2474 -0.3541 -1.4539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00967A6200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.6916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11383826087026405414 11265709 11 18407762551194387089 11809386 21 18188769436240991162 12166972 35 17530971310366090638 12363563 72 18338245945649771435 12403259 118 13470690369026290059 12422481 6 17489594449892215286 12553582 1 18334859428762500379 12596602 18 14045742625338707758 12760667 363 18412262830880511967 12788726 201 18260823752838947531 12892183 10 13758093882326710823 13544653 18 17917432055211259217 13685833 64 18337112366858849235 13782708 43 18131350761928303294 13862211 1 18411135852958334354 14508225 48 18334009501673852829 14848178 5 18272933851153652407 14866123 147 18339083671169751097 15183329 4 15574708084649640910 15188451 53 16916779747589010839 15352361 1 18411419535389654791 16087824 20 18191868925931080245 16752209 62 18186517674902520608 17492 89 17979635968340241695 17539 30 18337386046396285557 1813 80 18343029925116515205 18222031 100 18411415137733267610 18927931 339 18410299086023079679 193927 3 18342749540987696254 200 152 17894914027099345378 20374829 77 18410856568388220099 204376 136 9727364523807576545 20645477 70 18264771145801422275 21236236 1 18339643339066602976 21267235 1 18335425694715627587 221357 26 18189042257396443151 221490 88 17829053448336839963 23175994 123 18335419127778937181 23198884 109 14996282513514806947 23402539 116 18410854352295728731 23536364 44 18188475914070945525 23557571 272 18270963436654997504 23559900 14 18336540633206619225 23622692 118 18408887334784474140 23929065 36 18264749005314324200 25147074 1 18189919589733819140 255183 313 18053401911321477273 2838139 119 12468636162097082462 2916195 48 7853571301313642918 293599 30 9079118869013107082 3004659 81 17968093148883641406 3027735 51 18338237051031419371 312425 54 16916800555930378631 314173 85 18341896307295729785 335352 9 18409166602611835053 38570 142 14116662341607273914 4280585 95 18336259111027147822 5104073 3 18128547148836893987 559249 180 18342176661834868563 58779409 54 18336821979688037661 59755656 215 18337668611962074511 59755656 520 18053383189263575905 633830 44 10954273269711932489 77188 2 18338799039076196501 7970288 3 18411418453069205799 9709674 26 17829891285019553691 9971528 1 18268142231330577153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 13.45 3.15 1.07 10.49 3.28 -0.12 -12.28 -1.24 -2.28 -0.46 -0.07 -0.26 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 65 72 57 21 33 52 69 8 42 47 41 46 71 31 51 60 45 59 61 64 3 19 10 53 43 23 50 38 9 56 40 55 36 15 16 70 62 6 44 12 49 27 5 24 22 17 29 2 63 34 28 13 26 14 11 68 39 18 35 30 37 25 20 1 54 67 66 58 7 48 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 13 0.08 14 -0.15 15 0.08 16 0.14 17 -0.14 18 0.3 19 0.3 2 -0.36 20 -0.15 21 -0.15 22 0.69 23 0.28 3 -0.57 35 0.15 4 -0.73 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 14 15 17 20 21 rings 6 4 5 16 18 19 22 rings 7 6 7 8 9 10 11 12 rings 23 3 3 0 0 0 0 0 1 2