60193943 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 56 57 58 59 60 8 8 8 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 16 17 17 19 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 26 26 27 27 29 29 29 18 23 57 28 29 8 12 18 14 15 24 13 22 46 8 9 10 11 30 31 13 17 15 34 35 14 32 33 13 23 36 37 38 39 40 18 19 20 41 22 25 21 42 43 21 44 45 47 48 26 49 50 51 52 53 27 54 28 55 28 56 58 59 60 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 12 4 23 13 36 2 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 56 57 58 59 60 -3.9881 -0.9819 6.0429 -2.0227 -0.3834 1.2824 -0.1491 -1.5329 0.7552 -0.3308 0.4312 -1.1755 0.2506 -0.3368 -1.0469 -3.7261 2.161 -3.2701 -5.1757 -4.0934 -5.1859 2.4584 -1.4267 -1.0536 3.2167 3.7492 4.5126 4.7737 6.2456 -2.2893 -1.4427 0.4442 1.4754 0.6521 -0.877 -1.3939 -1.3454 0.1845 -1.0297 -2.1025 -3.0282 -5.8954 -5.3023 -3.3369 -4.4985 1.1925 -4.8449 -6.1258 -0.8867 -2.4873 -1.0439 -2.0945 -0.5273 3.0431 3.8847 5.3173 -1.1488 7.3106 6.0181 5.6969 0.7524 -3.4278 -1.2707 -0.2402 4.3983 -1.9168 1.4763 1.0138 0.2546 2.1006 2.5538 -1.4438 -1.0313 3.8785 3.455 -1.5902 0.1276 -0.2552 -1.6726 -2.7291 -3.1371 -1.2399 -2.0854 5.6981 1.0301 -1.7402 0.5444 -0.8215 -2.6817 1.7969 0.8115 2.1848 2.7689 2.2447 1.4134 -2.1668 3.7553 4.5959 3.8567 3.3244 -1.9169 -1.0352 -1.5354 -3.4984 -2.3962 -2.9232 -3.8555 -3.4899 -1.5653 -2.0855 6.1107 5.6359 6.4189 2.1007 -2.8145 1.2494 -3.8172 -2.8602 -3.0925 -3.1921 0.4152 -1.8267 0.6609 -0.3238 0.1296 -0.2145 -0.3497 -0.9311 -0.2537 1.0572 -1.3002 -0.5102 -0.3424 -1.2423 1.0371 0.9388 0.0073 0.3271 1.4611 -0.035 0.9752 0.0052 -1.8745 0.1626 0.265 0.216 0.4784 0.4492 0.6182 -0.8358 -2.0068 -2.3341 -1.0531 1.5269 1.716 0.2811 -1.6555 -1.8885 2.0581 0.7696 1.7251 0.9344 2.5383 -0.2038 -0.9972 -0.2452 1.7296 0.544 -2.6742 -2.1383 1.1776 -0.1748 -0.473 0.3115 0.1944 0.6724 -2.7018 0.7996 -0.3713 1.4171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18047453548660747281 10411042 1 18409167744208245123 1100329 8 17908147933481617292 12160290 23 17831260996896960420 12422481 6 18200606786604280898 12553582 1 18340480196596409174 12788726 201 18337123306282639148 13004483 165 18411414029452389736 13009979 54 18334021575148051444 13140716 1 18410291397778223820 13257819 101 13829584081357592979 138480 1 15311814459068912313 13955234 65 17760377982215189705 140371 6 18265061236693947909 14713325 29 18194118521576105768 14787075 74 18041847345002526450 14790565 3 17184757338136534301 14955137 171 18267031728559431735 15042514 8 18409728435045649078 15230672 131 17472988299121587278 15775530 1 17623864422180560127 15927050 60 17259634062728277692 17492 89 18334853875792117378 17980427 23 18202292420467365543 17980427 26 17549542263696900821 1813 80 18337964483695282150 19319366 153 17615143499401861565 20739085 24 18268999841652045506 21033648 29 17775277283868149979 21796203 349 17903112071632521555 23558518 356 18045510716130823946 23845131 108 17616533956631054273 283562 15 18260827056038342290 3380486 145 18125977555127913332 3886686 26 17324889614344819858 4058900 60 16972243164048186744 4258327 124 12102976003943230234 4409770 3 18116143364822144557 469060 322 18262530203754856184 5104073 3 18412537692166717882 7097593 13 18125158496485562887 77188 2 18336829796233117089 9777508 108 18050851017983986328 9896288 288 18195524788532664026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 10.23 5.89 1.27 6.93 8.89 -0.34 -13.57 5.03 -2.87 -0.21 -0.82 -0.27 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1220.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 7 9 2 10 4 5 3 12 11 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 16 0.05 18 0.58 2 -0.68 22 -0.15 23 0.28 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.66 46 0.27 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.4 6 0.03 7 0.18 8 0.3 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 4 16 19 20 21 rings 5 6 9 13 17 22 rings 6 17 22 25 26 27 28 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings 29 1 1 0 0 0 0 0 1 1