60567196 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 16 9 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 23 24 24 24 10 11 19 12 23 7 9 12 20 23 38 8 25 26 10 27 28 11 13 29 30 15 14 16 31 17 19 18 32 18 33 20 34 35 21 22 22 36 37 24 39 40 41 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 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 -2.2275 0.8055 -0.6932 1.7033 -1.6584 3.2758 -2.9891 -3.3286 -1.5972 -3.679 -1.9274 -0.6006 -1.2263 0.7496 -1.8692 -1.184 1.3755 -1.5079 1.3978 2.6496 2.6719 3.2977 2.7871 3.7746 -3.0311 -3.742 -2.5192 -4.2101 -4.1054 -4.4399 -1.0024 -2.0919 -0.9047 0.8329 -1.4711 3.176 4.2906 4.2032 4.7169 3.9546 3.375 2.2714 -3.6942 -2.489 2.5324 -0.8517 1.2244 -0.9937 0.1078 -0.0816 1.4296 1.2862 -1.652 -0.7261 -1.4507 1.9785 -0.0264 -0.2101 1.3248 -2.4979 -0.0166 -2.3046 -1.0639 2.3833 3.5202 -1.954 -1.0535 0.2377 -0.2171 2.1021 1.2959 -1.79 3.0428 -0.538 0.5578 1.8744 -3.1201 -0.9274 1.2851 3.2292 3.7764 4.397 -0.7884 0.3259 -1.9161 -1.332 -0.5505 -0.1594 -1.1523 -2.1489 0.6503 -1.4788 0.6765 -1.0179 1.8442 -0.4512 1.8973 3.0486 -0.5722 3.0755 0.2037 -0.0384 0.7376 0.6166 -0.7769 -0.6933 -1.6797 -0.3558 -2.8779 -2.716 -2.2309 -0.7021 1.8569 1.9456 3.9649 -1.1055 4.0115 1.2477 1.0377 0.2558 -1.166 0.3545 -1.2104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C2E9C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.5752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16662651724672248213 11582403 64 16881278715486429157 11640471 11 17773324434725497224 11725454 13 17096067092465275415 12403259 327 17392801014078663785 12507560 18 16662886904365104842 12539773 59 17047700984366252405 12633257 1 14779812940861228852 12788726 201 17489595558579651529 128993 33 17912683234600619288 13009979 54 17772460197106440834 13134695 92 17900821544267272830 13583140 156 17970356914660777995 13965767 371 17049923690319348946 13994607 96 16809552199345755620 14142880 1 17981067489044156017 14468879 13 17823689961517614269 15295992 7 17532097094245726689 15664445 248 15266760183778145737 16945 1 18190744137248849831 18981168 100 17823725077301575900 192875 21 18267570321827358864 19930381 70 18261944258557360845 20510252 161 17256534548582771950 20600515 1 16055734607780419963 20715895 44 18053363424140266421 20905425 154 16336901828614424535 22149856 69 15979220406275825793 23419403 2 13921890676453415027 23557571 272 14979664464707595881 238 59 18334009484519778736 394222 165 18043509781077820282 469060 322 17539983087797369721 5845 1 8588896120500260861 5895379 119 16460457931958346853 6992083 37 17839462189630042634 9981440 41 17970898080297786040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.78 5.84 3.76 2.5 1.6 0.78 1.98 3.02 -1.98 3.47 -1.06 -2.6 0.44 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 33 41 10 38 35 60 57 53 59 45 47 2 52 28 24 58 46 32 44 27 54 51 56 61 64 50 22 7 21 25 37 4 42 62 34 9 55 29 65 40 3 8 49 63 23 11 5 6 16 48 14 12 36 26 17 18 43 30 20 39 13 31 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.33 10 0.23 11 0.1 12 0.54 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 0.12 21 -0.15 22 -0.15 23 0.57 24 0.06 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.57 5 -0.48 6 -0.55 7 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 donor 6 14 17 19 20 21 22 rings 6 9 11 13 15 16 18 rings 7 1 5 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 3