60158729 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 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 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 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 21 21 21 23 23 23 24 24 24 25 25 25 26 27 27 28 28 29 30 30 30 20 23 18 20 22 26 28 9 17 18 22 25 50 9 10 11 20 12 13 31 32 14 33 34 15 16 18 21 35 15 36 37 38 39 19 40 41 19 42 43 44 45 22 46 47 24 48 49 51 52 53 26 54 55 27 29 56 29 30 57 58 59 60 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 8 9 10 11 20 1 1 13 10 18 21 35 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 54 55 56 57 58 59 60 0.4746 -2.2753 -1.5896 2.3055 3.8482 -2.9558 2.359 -1.2194 -2.6707 -0.3473 -0.9711 -3.6571 -0.5276 -1.9779 -3.4077 -5.1115 -4.3637 -1.9926 -5.2865 -0.8296 0.2489 1.7385 0.9771 1.5567 3.7798 4.1336 4.7077 4.2444 4.7795 4.0302 0.7038 -0.6146 -1.0654 0.0448 -0.1299 -1.7968 -1.8442 -3.6673 -4.0826 -5.6275 -5.5871 -4.4901 -4.6197 -6.3297 -5.0482 0.0371 -0.0493 1.7667 0.2083 1.8037 0.778 2.3029 2.0246 4.0806 4.3106 5.0326 5.1714 4.5514 2.9635 4.4026 -1.5149 3.1495 -1.0635 3.131 -0.6405 1.0113 2.0478 -0.743 -0.3107 0.4137 -1.9801 -1.1669 1.6413 -3.0861 -2.5916 -0.7634 1.3721 2.0097 0.7461 -1.1181 2.826 2.7024 -1.8996 -0.682 1.7887 0.4899 0.178 -1.6854 -1.2347 -3.0271 0.1047 0.6604 -1.6996 -2.3771 1.426 -3.9435 -3.4514 -2.6654 -3.2684 -1.1994 -1.1694 2.4598 1.0374 1.0058 1.1418 2.9559 3.7694 -2.6383 -2.3839 1.7281 0.0615 -0.1946 -0.9576 1.763 2.6142 0.8794 -1.8454 -3.1327 -3.2066 -3.8023 -1.154 -0.7112 -2.0878 -0.7702 1.36 -0.1174 1.2852 0.2846 0.2578 0.7754 1.1716 0.6215 -0.1106 0.8781 1.0618 0.6745 -0.3514 -0.325 0.6767 -1.1305 0.467 0.2313 -2.4376 -3.1255 1.3264 0.6615 -0.549 0.5868 -0.5976 1.1475 0.7872 1.8126 2.2302 1.0578 -1.1115 1.5366 -0.1476 2.1259 0.5238 -0.1897 1.5751 -0.3305 -1.3646 0.4662 1.6725 1.5357 -0.0071 -2.2655 -3.05 2.0734 -3.3245 -2.491 -4.0747 2.3788 0.8397 -1.3041 -1.3983 2.1039 1.3143 0.4706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F30900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17386834161969255631 12035758 1 18340220634832980323 12422481 6 18131355202433298717 12633257 1 18339657688884291313 12788726 201 17775295936821952424 13402501 40 18271812293785481828 13583140 156 18411415133190802630 13726171 33 18126596512236329940 14790565 3 18048598119022969033 14866123 147 17836928897575641960 15403338 16 18116143372831960226 17349148 13 17918279752985618049 1813 80 16515958267696714349 19591789 44 18263074427413418489 19930381 70 18334851736429087906 22182313 1 17915468194384656421 23227448 37 18411412946999721067 23559900 14 18408605881261000616 3298306 158 18122328095699640405 3493558 16 16123894162562123691 3680242 22 18264502701771357793 392239 28 18192435169247906211 4093350 32 16916234239634414957 460360 51 18264513770092055225 6823239 73 18412265064965080936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 10.02 3.81 1.83 1.49 0.91 -1.54 -1.76 2.94 0.7 0.64 1.13 -0.94 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.521 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 31 55 52 24 9 49 53 38 80 39 103 21 78 35 92 69 93 28 13 96 76 26 95 63 94 25 70 102 73 12 89 61 60 22 5 47 88 84 75 105 86 46 101 87 29 100 32 17 99 19 104 18 45 107 51 71 4 91 11 36 15 74 27 34 10 59 68 62 83 85 81 77 98 8 97 106 54 40 41 66 3 67 33 65 90 64 50 108 57 42 16 48 1 20 72 23 6 79 37 58 56 82 14 7 44 43 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.43 12 -0.28 13 0.06 15 0.14 16 0.14 17 0.3 18 0.57 2 -0.57 20 0.66 21 0.06 22 0.57 23 0.28 25 0.48 26 -0.04 27 -0.15 28 -0.04 29 -0.15 3 -0.57 30 0.18 4 -0.57 5 -0.28 50 0.37 56 0.15 57 0.15 6 -0.47 7 -0.73 8 0.2 9 -0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 5 26 27 28 29 rings 6 6 8 9 10 13 18 rings 6 6 9 12 16 17 19 rings 6 8 9 11 12 14 15 rings 30 2 2 0 0 0 0 0 1 4