3554027 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 23 16 24 25 26 7 8 10 7 9 11 27 12 28 12 29 13 30 14 31 32 15 25 16 26 17 18 19 33 20 34 21 35 22 36 23 37 24 38 39 40 1 2 1 2 3 3 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 5 30 13 15 25 3 1 11 6 31 14 16 26 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 -4.4681 5.1511 -2.4017 2.2407 -1.1957 1.2203 0.0167 -1.2045 1.2112 -2.4511 2.4851 -0.0011 -3.1687 3.1635 -4.3977 4.4023 -5.4522 4.7957 -6.6231 6.0036 -6.7177 6.7857 -5.622 6.3191 -2.7435 2.6523 0.0235 -2.1412 2.1409 -2.7975 2.8696 -0.008 -5.3989 4.1908 -7.4615 6.3337 -7.6208 7.7304 -5.6451 6.8914 -1.1734 -0.0536 0.2279 0.0092 1.3884 1.4003 0.7088 2.7593 2.7712 0.6682 0.6926 3.4508 0.0911 0.0747 -0.5785 -0.5862 -0.603 -1.717 -1.2637 -2.3233 -1.8792 -1.796 -1.806 -0.67 0.1678 0.0397 -0.3612 3.3035 3.3243 0.6274 0.69 4.5182 -0.1168 -2.1483 -1.2964 -3.2068 -2.3992 -2.2525 -2.2694 -0.2202 1.3198 1.0362 -2.6933 -2.6871 0.6323 0.612 0.7508 0.375 0.3547 0.7764 0.7346 0.2363 -0.2222 -0.267 0.0989 0.0336 -0.8136 -0.6819 -0.4585 -0.355 0.7847 0.6666 1.6297 1.3254 -1.5858 -1.6025 0.9524 0.2803 0.2441 1.8079 1.7535 0.036 -1.7828 -1.4735 -1.1477 -0.8931 1.0831 0.9389 2.6106 2.1299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00363AEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.4663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 12324231742159499822 11135609 99 18333732447020154242 11135926 11 18052807328833622164 11809386 21 18190456065386774872 11823591 26 9151172022007572976 12166972 35 17894353280638278940 12422481 6 17275108292861310614 12633257 1 16128649769173929420 12760667 363 18411700980918584795 12892183 10 15266795311983305057 12895837 130 11095292250261224730 13668630 136 18187082828443618658 13673619 4 18040435516744211265 13685833 64 18412543223440951410 13782708 43 18113898312312403851 13947930 73 18261684782219153483 14020679 6 13830119607428136862 14251751 18 18040999574324681619 14251764 30 18261677073216262275 14341114 328 14908175374258402496 14840074 17 17703787033313341926 15183329 4 16008746888199154946 15188451 53 18260824861621069346 17492 89 18196937661211829954 1813 80 18130237020377569437 1979834 28 16773529822917290327 2026 5 18335136497430832851 20775438 99 16447296111710609883 21033650 10 16805597015455140101 21315764 119 17385999551583050983 21682296 61 18412263956758042707 23559900 14 17750233785148217661 2838139 119 13045939088419335766 3004659 81 17821445776696308202 3383291 50 18409166636371142203 392239 28 15985090904365220402 437815 12 18335698356366517121 46194498 28 17676765482783664668 465052 167 18343305902429416191 5104073 3 16772966782838471322 5718773 13 18337669703559228618 59682541 52 15213014947426800994 6009941 240 18263354790194377941 6327066 14 9223226338716201858 7808743 9 9439111040330827280 7970288 3 18412262843728984435 8863177 126 18044101378737633651 9689198 14 12175617417385969874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.14 17.79 2.81 1.72 0.05 1.98 -1.12 -18.65 3.99 0.42 0.66 -0.43 -0.31 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.514 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 73 60 63 79 9 29 70 81 52 55 22 34 69 78 2 75 48 3 51 76 42 37 65 25 8 47 58 19 61 16 33 57 39 10 44 54 46 23 77 7 31 13 32 56 53 21 35 28 11 45 64 41 15 24 30 62 20 38 18 40 49 36 27 67 80 17 71 14 59 5 72 26 12 43 66 50 68 4 74 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.62 10 -0.18 11 -0.18 12 -0.15 13 0.04 14 0.04 15 0.34 16 0.34 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.16 25 0.49 26 0.49 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 5 0.03 6 0.03 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 15 17 19 21 23 rings 6 2 16 18 20 22 24 rings 6 5 6 7 8 9 12 rings 26 0 0 0 2 0 2 0 1 1