60193820 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 61 62 63 64 65 66 67 68 69 9 8 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 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 38 38 38 39 35 20 57 21 23 27 38 10 15 21 16 17 23 14 19 51 10 11 12 13 40 41 14 18 16 42 43 17 44 45 15 20 46 47 48 49 50 19 22 24 52 53 26 25 54 28 27 55 27 56 29 30 31 32 33 58 34 59 35 60 36 61 37 62 37 63 39 39 64 65 66 67 68 69 1 1 1 2 2 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 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 15 6 20 14 46 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 61 62 63 64 65 66 67 68 69 3.4876 -4.6229 -0.9924 3.126 -5.4584 -1.0597 2.1229 -3.9942 -0.5113 -0.3824 -1.9366 0.4797 -0.1707 -2.7997 -2.5174 1.9449 1.3135 -2.6352 -3.9221 -3.2975 -0.4427 -2.3057 2.9765 -4.8925 -3.2652 0.9796 -4.5413 3.7617 1.3639 1.9482 3.2413 5.0288 2.7171 3.3012 3.9878 5.7752 3.6856 -6.7483 5.2547 0.6615 -0.8678 0.2459 0.3508 -0.7705 -0.4349 -2.8043 2.5656 2.2922 1.6246 1.4991 -4.8036 -2.8619 -3.3204 -1.3135 -5.8628 -3.0008 -5.1001 0.6172 1.6605 2.2547 5.4434 3.0164 4.0552 6.7616 4.7391 -7.3506 -7.2565 -6.6985 5.8356 -4.8598 3.4841 4.3244 -2.4121 -4.2026 2.697 -0.7642 0.4565 0.3616 1.9174 0.0464 -0.1351 -0.3114 1.0326 2.4882 -0.0853 -0.2223 -1.2009 -0.9054 3.3349 3.6709 -2.5587 -1.8424 -1.8874 -3.5517 3.9532 -3.2182 -2.3667 4.9349 3.2407 -3.3842 -1.8482 5.2041 3.5098 -3.8831 -2.3473 4.4915 -3.7964 -3.3648 2.2156 2.2221 -1.1779 0.4359 0.1283 -1.3731 2.7858 -0.5269 0.942 0.8141 -0.7704 0.9522 4.3363 2.8813 -2.8525 -1.5645 -4.593 4.0284 5.4954 2.4764 -3.7944 -1.0549 5.9681 2.9547 -1.9436 4.7007 -4.7036 -3.1685 -3.3209 -3.7535 2.1119 -0.2804 1.783 -2.7269 0.4714 0.1005 -1.4057 0.4244 -0.7758 -0.9642 -0.3429 0.3164 -2.1374 0.0983 0.2512 -0.1189 -2.4941 -0.2119 0.2515 -0.7534 0.8972 -0.4201 -1.6471 0.4858 -0.189 0.6787 0.2532 -0.523 -0.2347 1.3856 0.2767 -0.2554 -0.4412 1.1791 1.3439 0.8119 0.2657 0.9239 1.6116 -1.0632 -1.9013 0.5701 1.2438 -2.9444 -2.1143 1.2683 0.6636 -0.2524 -2.664 -3.4236 0.7723 -0.8398 -1.7505 -0.7489 0.8422 -0.356 -0.9296 -0.7911 2.1026 0.0776 -0.872 -1.1527 1.7293 1.0206 0.1047 1.0386 0.184 1.9094 2.4428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.8393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17909546160084915056 102385 1 18411419540297110549 10930396 42 17834361577074973192 1100329 8 18268434529704468945 11534866 41 17615138015399044291 11578080 2 17751614737182178093 11963148 33 17836080448546184663 12202916 173 17840849799374644405 12608794 3 18055938506300824369 12633046 712 18262507105167654222 12788726 201 18120959229804177534 12977781 61 17970038197890619695 13692114 37 16752967061661948155 140371 6 17986121703262881645 14150023 79 17763180641533715807 14725015 67 18052819440641461760 14856354 85 18052820239826840294 14950920 106 17831281819547537418 150020 26 18059277855894057376 15324884 4 17057822710454313189 15775530 1 18337383933462221829 15927050 60 17620759817803262343 16728300 4 18047161280911542464 17818456 19 17759246193824041086 19319366 153 17756163532239019823 19611394 137 18270680853930340946 20028762 73 17049648228307142215 21703447 108 18338517550860545535 22311459 1 18339366237379209003 22889206 1 18121498222245853522 22956985 138 18335979874113572208 4394409 98 17468755191236952540 45266715 3 17759508264429308323 469060 322 17550120168505303377 6004065 56 18056181493853782853 613672 6 18272089345041466959 79837 15 17547294402046277042 86090 222 17622466233905147868 9981440 41 16608012310638034920 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 756.91 11.66 9.05 1.69 9.47 4.33 0.68 -14.43 -3.88 -6.91 -3.44 -1.64 -0.93 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1673.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 73 57 26 56 61 64 46 69 52 42 60 48 54 45 40 72 74 79 18 22 19 33 27 58 71 28 11 41 68 34 49 76 80 14 77 12 55 35 16 38 17 3 6 20 13 62 39 59 36 65 7 78 43 15 67 32 51 8 50 25 21 66 29 47 70 53 75 81 24 9 63 44 10 4 31 30 5 37 23 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 5 -0.36 51 0.27 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 0.03 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 33 34 37 rings 6 28 31 32 35 36 39 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 39 1 1 0 0 0 0 0 1 1