6869728 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 16 16 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 3 4 11 15 15 25 29 46 10 13 14 12 16 13 17 14 32 33 24 12 14 13 18 17 19 20 23 34 21 35 22 36 22 37 38 25 39 26 40 41 27 28 29 42 30 43 31 31 44 45 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 -1 6 24 26 40 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 3.2505 3.6552 3.2138 3.9658 -7.0599 -0.5215 2.1813 -0.6605 0.2241 -1.8421 1.6925 1.3867 0.0126 0.4937 4.1713 1.5403 0.1301 5.2337 2.2899 -0.4597 1.6848 0.3042 5.6342 -2.6445 4.8596 -4.0999 -4.8914 -4.6385 -6.2659 -6.0132 -6.8269 -0.724 0.9581 5.705 3.3754 -1.5428 2.2919 -0.1803 6.4487 -2.2919 4.9432 -4.4537 -4.0274 -6.4503 -7.897 -6.5072 1.804 2.2346 3.2696 1.1296 -0.6971 0.9027 -1.3298 -1.498 3.1324 1.1882 1.1302 -0.2389 -0.3511 1.8138 1.4157 -2.4957 -2.5785 0.579 -3.6648 -3.827 -4.9081 -4.9896 0.6086 0.4381 1.4679 0.6827 -0.1347 1.7237 0.0963 1.9548 1.1412 3.4959 3.823 -0.0288 -3.6191 -3.9095 -5.8058 -5.9517 0.0285 -0.3753 1.682 -0.9489 2.3711 2.7681 1.3263 -1.3671 0.9708 -1.8925 0.9172 2.0565 -1.766 0.6494 0.5565 0.3727 0.9446 0.6037 0.8037 0.6324 0.5398 0.8107 -0.4829 0.3888 0.2979 -0.7231 0.3022 0.1247 0.1286 0.0395 -2.0901 -0.0977 -2.8378 -0.1552 -0.9428 0.5807 -0.9967 0.5265 -0.2622 0.9302 1.0651 0.0383 0.3701 0.0525 0.0637 -0.0959 -2.5041 -0.7523 -3.8939 -1.5145 1.2026 1.0985 -0.3001 -2.2037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068D2E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.161 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18196683764030392769 10411042 1 17692245244945876619 10483366 6 18339090294104338430 10693767 8 17988082192956889342 11488393 25 17970898969070776759 11991303 11 17895197774209344299 12202916 173 17989213642725895316 12597179 24 18187368739979056803 13540713 4 17841157959352670080 13540713 5 17910967845863101137 13560911 23 9583514339988990837 13692114 37 18268693073608102675 13782708 43 13038900054403562437 138480 1 18124870153882701771 13911987 19 18263661669649533932 14790565 3 18338517559587363961 14840074 17 17531249495524641973 14863182 85 18338786845573430848 15250474 111 18129923617479033391 15475509 35 13542459852157326389 15484559 13 18413666920077245414 15927050 60 18342450486874068591 19319366 153 18410854326310284311 20771845 171 18040720246641663103 20775438 99 17913760884971583028 21033650 10 17465669292469454032 21344244 181 17703799166385502575 21344244 246 18338242540427235902 21716022 299 17983028751816686454 21781051 124 18188219791922218810 22393880 68 18059852870542533105 23559900 14 18051676760481074777 25147074 1 17984715423870042457 25223398 141 17971768906080416154 27425 322 18198896101246679604 3103668 31 17904485452240920527 3298306 158 18411984684361056934 4058900 60 18260275126965688707 46194498 28 17896599488631242367 484989 97 18337687398444783562 504579 68 18201146690770838813 513532 50 17847056680068313632 57359948 33 17823403913281371197 57527306 92 16226058812205407556 6679774 75 18186792570501921042 6898599 12 17829066629739502732 9658208 31 18269274732522772706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.15 14.14 5.35 1.65 23.14 9.31 -0.88 -10.75 -8.07 -4.26 0.71 -2.03 -1.23 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 27 43 13 4 52 9 36 56 5 18 47 54 44 33 46 55 3 48 11 57 16 23 53 41 24 8 10 51 7 45 19 59 35 31 6 42 26 49 2 12 21 28 38 58 39 25 37 14 50 34 32 15 40 22 29 30 20 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.42 10 -0.65 11 -0.06 12 0.26 13 0.11 14 -0.07 15 -0.02 16 0.31 17 0.31 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 -0.11 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.53 6 0.51 7 -0.57 8 -0.57 9 -0.88 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 9 cation 1 9 donor 3 6 8 13 cation 5 2 15 18 23 25 rings 5 6 11 12 13 14 rings 6 16 17 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 8 12 13 16 17 rings 31 0 0 0 1 1 0 0 1 9