53384797 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 16 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 24 24 25 25 26 26 27 19 22 14 23 7 10 12 11 14 39 18 23 46 8 11 28 9 29 30 10 31 32 33 34 35 36 13 37 38 40 41 42 15 16 17 18 43 20 44 19 20 45 22 23 24 25 26 47 27 48 27 49 50 1 1 2 2 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 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 11 8 28 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 3.788 -1.966 5.1237 -6.2897 -2.7976 3.0073 -4.8444 -4.7714 -6.0458 -6.7897 -4.193 -6.6155 -8.1124 -1.7609 -0.4098 0.6761 -0.1968 1.9921 2.2013 1.0997 4.8598 4.6868 4.346 5.6049 5.2577 6.1618 5.9882 -4.338 -4.7422 -3.8806 -5.827 -6.6392 -7.8704 -6.5432 -4.68 -4.2635 -6.2447 -6.1381 -2.5856 -8.5408 -8.6316 -8.3325 0.5054 -1.0061 1.2373 2.6903 5.755 5.1402 6.7324 6.423 0.9744 -1.7088 -2.5751 0.0699 -0.3138 -1.7863 0.29 1.7544 2.3983 1.2795 -0.6372 -1.1279 -1.2893 -0.8776 -0.4307 -1.2699 0.8353 -0.8463 0.4156 1.2515 -0.3117 0.8864 -1.619 -0.3243 2.0636 0.8523 2.0468 0.1946 1.8624 2.2461 3.2296 2.7921 1.4105 1.2943 -0.5557 -1.6822 -2.013 -1.1204 0.3255 -0.5352 -1.2384 -2.268 -2.2634 1.5355 2.2356 -2.7527 -1.2478 3.0099 0.8349 2.9652 -1.7838 0.5861 0.0029 0.2918 -1.0691 -0.3385 0.1426 -0.2949 0.2398 0.9498 -0.8756 1.0562 1.2228 -0.3163 -0.6151 -0.3677 -1.145 -0.6209 -1.1949 -1.4449 0.4352 -0.2606 -0.03 1.6255 0.2459 2.1244 1.4342 1.1141 -1.3861 0.1114 0.9178 -0.5939 0.8354 2.0195 -1.8542 -0.5562 0.5274 2.0442 -1.8276 1.8905 0.2596 1.6632 0.0448 -1.3296 -1.8891 -0.2959 2.1803 -0.2782 3.0482 1.8175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E965D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410857693933298417 10533779 47 18202286862648680106 10554248 39 16343418397545405716 10693767 8 9006791886422249828 11408170 132 11527679531674748883 11456790 92 18341883079392506072 12236239 1 18412548682908828431 12422481 6 18187363181890403716 125118 31 18202003188178832241 12596602 18 18410576163253771779 13073987 5 18409452471055057839 13533116 47 18340488872625895942 13668630 136 11025797587250798241 13692114 37 17458348588858692699 13782708 43 15285358435920387235 14251764 18 17895197735237419581 14347332 77 8502388731976324878 14528608 73 11383830463244249519 14849402 71 18263088871684593909 14931854 50 11239724145235936304 15082195 135 13973973125127711138 15183329 4 18040437702587205343 15352257 5 12829494740114104601 15475509 35 15213287635169819544 15840311 113 18271807865806354429 190975 80 17749106729129989057 1979834 28 18408886235510028454 20281389 69 18202002114605358137 20511986 3 18271514330350259143 20567600 234 18413107290191468592 20567600 247 12540687111757319496 21033648 29 17987788743901111266 21130935 74 18408889508138373627 21136928 126 15026973868945953456 21424621 283 16271381738080190275 21521239 73 8574709104808608284 21637258 2 14201392789832391895 21641784 216 14476971072672141059 21792934 111 18261106327849843317 22122407 14 17632578305244168848 22149856 69 18338533958347643233 2303208 19 13840262602368138597 23081809 10 17489575762684812423 24771293 8 18199740513766611052 29717793 49 7997973465992222150 3383291 50 17748834046738019571 34797466 226 17131841979238544709 3663271 9 18410014325744417603 3680242 22 17385997361044059834 397830 11 18411138043697181691 4093350 32 17846501413980612678 4340502 62 18408322198544830434 465052 167 13190337942501075538 504579 68 10087649199635837979 5104073 3 18335980891804524275 59682541 52 9151180865498170952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 21.79 2.25 1.56 26.15 0.15 -0.26 3.57 -12.35 -0.52 -0.27 -1.74 0.39 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 56 105 66 96 35 20 34 54 67 82 72 25 87 91 10 12 84 60 55 94 17 47 8 98 80 71 32 104 7 6 93 76 78 74 40 79 51 13 73 9 62 22 59 69 63 33 53 92 52 81 83 49 58 23 106 86 48 15 43 19 24 97 103 88 85 108 26 16 30 28 4 2 68 65 75 99 89 27 70 21 107 1 5 50 46 57 11 90 64 101 38 44 102 77 41 42 18 61 37 31 45 95 39 29 36 100 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.37 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 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 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings 27 1 1 0 0 0 0 0 1 4