49790993 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 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 27 28 28 28 24 8 10 12 27 10 15 12 16 33 8 9 29 30 12 31 10 11 13 14 17 18 15 32 34 19 22 20 35 21 36 23 37 24 39 24 40 25 38 26 27 26 41 42 28 43 44 45 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 2 7 12 31 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 41 42 43 44 45 4.3596 0.8776 -1.3862 -7.2083 3.1763 -1.9588 0.9882 0.1744 2.3043 2.1805 3.5477 -1.14 3.7456 4.6234 4.389 -3.27 4.0552 3.6263 -3.9562 4.2449 3.8164 -3.8767 -5.2489 4.1256 -5.1696 -5.8556 -5.9646 -5.2002 0.9905 0.6349 0.0116 5.6286 -1.5929 5.2041 4.1512 3.3849 -3.4759 -3.4091 4.4852 3.72 -5.6426 -6.8605 -5.834 -4.3004 -4.9377 -5.2111 3.0144 2.8359 -2.0182 3.4823 0.8184 0.5812 1.7978 1.2247 2.5954 0.6787 1.8935 -0.7502 1.5501 2.9236 0.5647 -1.4828 -1.397 -0.5716 -2.8622 -2.7763 1.4512 -0.8213 -3.5089 1.2016 0.0653 -2.0058 -3.2734 -0.1975 0.16 1.7943 1.1851 0.1249 3.6294 -0.9942 -0.8409 -1.2472 2.3499 -3.4203 -3.2671 1.8908 -0.1146 -4.1427 -3.3755 -3.2483 -0.3585 0.5271 -0.5838 0.5248 0.1423 0.4833 0.4125 0.865 0.24 0.2997 0.0004 0.162 -0.0866 -0.1621 -0.0841 0.0156 1.0594 -1.3168 0.4446 0.9754 -1.4008 -0.8743 -0.0162 -0.2547 -1.3349 -0.906 0.4299 0.7968 1.181 -0.5349 1.9507 -0.3509 1.1322 -0.2093 2.0262 -2.2197 1.1483 -1.2513 1.8767 -2.3659 -2.0286 -1.2791 0.597 0.184 1.8571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C01100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.8592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18268414906030243716 11197282 1 18339080367644061539 117089 54 18055360136871809350 11719270 70 18339354275779693672 11796584 16 18188480273067105049 11963148 33 18264761237328409362 12107183 9 17984153565070676425 12422481 6 16916502524101922031 12559416 39 18050820279268020095 12623949 98 18411990169086860191 12730499 353 18267304407823565048 13533116 47 18200878473851313609 13782708 43 18187364316584727923 13955234 65 18201150078708991280 13965767 371 11095297662151911826 14429380 30 18196092136601447246 14848178 5 18269549451294477882 14910302 57 17967805029724302237 15003188 105 18187079521424367586 15019793 15 18268146646753071623 15250474 111 18058434573282775287 15392192 29 17911814474369820742 15419008 42 18190999271439197525 15537594 2 17845935250805922709 15803439 3 17247563495841529828 16991971 28 18270686355989396622 17492 89 18340487751433242040 17909252 39 18412823586290495912 19301676 85 17329427247314284927 19319366 153 18128530660320755124 20567600 70 18336821992841653178 20645477 70 18411136948312002024 21033650 10 16733261232169643461 21197605 99 18194403522600153946 21279426 13 18334851668036093149 21307412 95 17548975560041906196 21344244 246 18340502101858164012 22393880 68 17968365776470179121 23424784 1240 18336835272690738739 23559900 14 18337943485726986449 23569914 152 17763710267394278303 23572383 38 18340196380493653034 239999 70 18188203312133041456 25222932 49 18128817636617270383 3004659 81 18261390018871156432 3089732 80 18410016541921687959 314194 84 18130783512285058397 32027 91 18265890268197189235 345986 75 17489592251032723905 34797466 226 17023189370370237293 404807 78 17753346549431504666 4073 2 18261394511544358289 437795 96 17974298917060496227 44062 13 18120654621780111253 4435113 14 18188504578704369283 444735 86 18192417778983736251 46194498 28 17968938733286658565 50009960 94 18115845469763929738 5104073 3 18202282481343883361 613672 6 18125705808526564406 6695519 79 17766288947788312313 7970288 3 18050849910304735066 9831232 110 18262241153052044383 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.53 16.37 5.59 1.06 22.85 4.13 -0.19 13.08 -1.08 -7.62 0.08 0.01 0.35 2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 80 31 79 95 61 76 102 94 78 46 21 9 54 18 88 36 62 6 67 7 51 70 87 85 4 96 55 93 38 56 90 42 5 98 44 58 101 47 84 3 48 12 52 40 39 89 53 2 103 50 99 60 34 20 27 104 37 59 83 22 35 81 11 17 100 74 66 45 32 49 14 77 73 8 97 57 24 69 43 16 10 29 13 91 86 92 28 65 72 15 26 19 30 63 82 41 33 64 23 68 71 75 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.39 12 0.57 14 -0.15 15 0.16 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.18 25 -0.15 26 -0.15 27 0.42 28 0.06 3 -0.57 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.55 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 7 8 9 10 rings 6 13 17 18 20 21 24 rings 6 16 19 22 23 25 26 rings 6 5 9 10 11 14 15 rings 28 1 0 1 0 0 0 0 1 4