48194 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 13 14 12 25 12 7 8 9 6 10 11 12 7 27 28 29 30 13 31 32 14 33 34 15 17 16 18 35 36 37 38 19 39 20 40 21 41 22 42 23 43 24 44 23 45 24 46 47 48 26 49 50 51 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 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 -5.817 0.7914 0.2709 -3.131 0.726 -0.7197 -1.8502 -3.442 -4.2113 1.1712 1.7954 0.5883 -4.7875 -5.5392 0.7296 3.0793 1.9776 1.3815 1.1294 4.0381 2.3773 2.3403 1.9532 3.6686 0.6096 0.8702 -0.9144 -0.7645 -1.8965 -1.6634 -3.4726 -2.7246 -4.0133 -4.2835 -4.7631 -5.0496 -6.3533 -5.54 0.1143 3.3952 2.3437 0.374 0.8051 5.0708 3.0225 2.0536 2.2666 4.4147 1.3103 -0.4174 1.8877 0.1888 0.7403 0.5668 1.9341 -0.0099 -0.3748 -0.0775 0.0957 -0.6284 1.0614 -1.1239 -1.5609 0.6609 0.5817 1.2996 -0.8338 -2.4264 0.6678 -1.9126 1.255 -3.7595 1.3299 -3.2458 1.9171 -4.1692 1.9545 2.6652 4.1331 1.1735 -0.238 -0.3007 -1.7066 1.4505 1.6502 -2.2007 -0.839 1.016 2.3612 -1.3431 -1.1901 -2.1403 0.227 -1.2253 1.2741 -4.4776 1.3669 -3.5646 2.4057 -5.2066 2.4722 2.2946 2.5298 4.282 4.5134 4.7231 0.4511 -1.4005 -2.5086 0.4373 -0.0808 0.5342 -0.2192 0.4372 -0.2196 -0.184 0.775 -1.4831 1.1165 0.4743 0.7755 0.3151 -1.2284 1.9307 0.6827 1.082 -1.3211 2.6974 -0.3654 2.2731 -2.6172 -2.3541 0.5284 1.578 -1.2634 -0.2285 -0.5887 1.0131 -0.1703 -1.2774 2.176 1.0642 -0.0513 1.5116 1.6187 -0.6207 -1.9816 2.3199 1.4304 0.7475 -2.1347 3.6242 -0.4362 2.8689 -3.3736 -2.9739 -1.9778 -1.586 -3.2655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BC4200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.9924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18340768238989922688 10764073 3 18338780240114813570 11443803 9 17246700421388191332 11578080 2 18119526535782576196 11582403 64 16915652794818639498 12058002 1 18115613494385168672 12930653 34 18128812126538752019 13533116 47 18271806784007404243 13583140 156 18131059425479457349 14178342 30 18337669840702626603 14863182 85 18338804519248055807 15775530 1 17903331742177177876 15927050 60 17986662865781016582 17980427 23 17971461051657049589 17980427 26 17559649885307467960 18681886 176 18117569645571544452 20567600 347 18269829968615301435 20600515 1 17022905622806908104 20723712 36 18261670492851871172 20739085 24 18334008393650742218 21033648 29 18127685144189154448 21421861 104 18199470974002492907 21756936 100 17484500576267881376 22149856 69 18194988416644213411 22182313 1 18042955485567630197 229495 10 18126546943500977452 23419403 2 18052241909062301084 23558518 356 17124203852654959928 23559900 14 18334868186617690875 25222932 49 17345179203444761975 3552219 110 17836394574180764678 376196 1 16485274273925690936 5104073 3 18272379629660408827 5895379 119 18337689533207274429 633830 44 17702653496833658576 6442390 28 18199177563422137162 7364860 26 18130507439918491147 9999458 23 18060135483453280440 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 512.48 8.13 4.56 2.42 16.39 2.64 -0.69 -1.56 4.38 -4.56 -1.98 -2.1 -2.66 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1086.558 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 284 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 22 19 14 24 25 17 16 12 15 8 18 3 6 4 7 11 9 2 5 23 13 10 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.56 10 -0.14 11 -0.14 12 0.66 13 0.28 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.35 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 3 acceptor 1 4 cation 6 1 4 8 9 13 14 rings 6 10 15 17 19 21 23 rings 6 11 16 18 20 22 24 rings 26 0 0 0 0 0 0 0 1 1