68130562 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 48 49 50 51 52 53 54 55 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 24 26 26 26 27 27 27 24 26 25 27 8 9 10 17 18 46 6 7 11 28 8 29 30 9 31 32 33 34 35 36 12 37 38 14 15 13 39 40 16 17 19 41 20 42 18 21 43 23 22 44 22 45 24 47 48 25 49 25 50 51 52 53 54 55 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 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 47 48 49 50 51 52 53 54 55 -4.2926 -6.6638 1.4888 -4.1095 4.1068 3.1976 3.79 1.724 2.2951 0.0679 5.5765 -0.702 -2.1651 6.1978 6.3069 -3.1516 -2.7846 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-0.3576 -0.2253 -0.1148 -0.8927 0.2203 -0.5541 -0.788 0.4294 0.7571 1.7293 1.3748 -0.5276 -1.5661 -1.2925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F970200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18409732846388317256 10319926 262 18270950272174112408 10391435 84 18189046654746784402 10595046 47 18261112933715194516 10670039 82 18333726901694674563 11315181 36 18334860493946447157 11315621 246 18259701207290896126 11524674 6 16917064468996332823 11646440 116 16343981391339698784 117089 54 17972606764539232123 11963148 33 18340198597393655942 12166972 35 18408326584271370900 12760667 363 18412542141916184183 13167372 99 10015578407638143658 1361 4 18337953386154455714 13631057 29 18411698772841300761 13673619 4 18201718470111500872 13690498 29 18187642492377968893 13782708 43 18060131072337010702 13947920 75 17821728351363871482 14394314 77 18335705984313253241 14461889 52 18339634638570222128 14556957 393 15792022121093780390 14856354 85 18411423903360735420 14931854 50 17967801761439156747 14933364 13 18412826859509151516 15183329 4 18334293154578517914 15230672 131 18120369852880093114 15352257 5 18342739607261194510 15361156 5 18340205301351379431 18335252 98 18343021100018732278 18608769 82 18342175578959830118 18643901 69 18408887326315404133 21150785 3 17748829618583882036 21236236 1 18410294692070919914 21267235 1 18335422396307071793 21307412 95 18264477546997744319 21623969 137 17489591134831492798 21781051 124 17846226532195374766 21792961 116 17774441578090730940 2303208 19 17988921176569372360 23081809 10 16443622386154971168 23424782 7 18411136957471551560 23516275 137 17974588904593556474 23522609 53 18195557872597796720 23559900 14 18339633538299841513 3004659 81 17895187852976795549 3178227 256 17275383206066969874 335352 9 18408879630372644613 335507 130 18342453781915136492 3383291 50 18262519316767868947 395649 100 17894918473139953626 397830 11 18201706393354359816 4073 2 18409169896498284202 4107672 100 18188487969691249885 4325135 7 18333453136368993580 439807 62 18411420613790332594 44802255 64 17241035506592430559 54039377 194 18113909294786262595 54583773 228 18410580622321686540 6138700 20 18410007763651911807 636775 8 18260556648918189411 8863177 126 18201432627674756826 999808 66 18041573498394103811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 23.94 2.91 0.92 24.46 0.6 -0.15 12.1 3.15 -5 -0.26 0.29 -0.01 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 100 90 52 81 82 51 42 34 56 72 29 59 98 87 53 96 91 21 73 10 89 61 3 76 92 95 99 78 55 83 68 48 46 77 101 27 6 47 31 64 9 69 66 22 50 86 88 18 41 49 74 75 2 39 37 97 14 93 38 71 45 5 8 15 30 7 67 43 54 80 63 28 11 26 94 44 62 25 70 13 60 84 36 57 32 23 19 4 35 33 12 79 20 58 40 65 16 24 17 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.27 11 -0.14 12 0.18 13 -0.18 14 -0.15 15 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.81 4 0.03 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 0.14 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 13 16 17 18 rings 6 11 14 15 19 20 22 rings 6 16 18 21 23 24 25 rings 6 3 5 6 7 8 9 rings 27 0 0 0 0 0 0 0 1 1