60158525 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 70 71 72 73 74 75 76 77 78 79 8 8 8 8 8 7 7 7 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 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 1 1 1 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 39 39 40 40 41 41 41 42 42 43 43 44 45 45 45 21 22 30 41 29 38 45 7 12 21 13 22 18 23 24 13 23 21 22 25 23 29 60 14 15 46 16 18 16 17 19 47 48 49 20 50 51 52 53 20 54 55 56 57 26 58 59 27 28 30 31 32 61 33 62 35 34 36 63 37 64 37 65 38 66 39 40 38 67 68 42 69 43 70 71 72 73 44 74 44 75 76 77 78 79 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 12 6 14 15 46 3 1 13 7 16 9 18 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 70 71 72 73 74 75 76 77 78 79 -4.7398 -0.5966 2.729 1.6006 1.4183 -3.0102 -1.8535 1.1911 0.1635 -2.7294 2.443 -3.6746 -0.8876 -2.8079 -4.1526 -1.5498 -3.4346 -0.1368 -4.8261 -3.9217 -3.6175 -1.6177 1.2709 2.263 -2.9276 2.0425 -2.39 -3.6586 2.5333 2.286 1.5894 -2.5834 -3.852 2.0764 3.8945 1.3796 -3.3144 1.6232 4.2376 4.8291 2.9518 5.5155 6.1069 6.4501 1.687 -4.5549 -3.3013 -4.8617 -0.9584 -2.7317 -4.2795 -0.5799 -0.0977 -5.7613 -5.0928 -3.0594 -4.4634 3.2497 2.3196 3.2777 -1.8409 -4.0659 1.3927 -2.1701 -4.4155 2.2625 1.0258 -3.4648 3.525 4.5963 2.0236 3.7491 3.3006 5.783 6.8323 7.4444 1.4698 1.0215 2.7452 0.4805 -1.2838 -1.7899 3.2213 -5.9915 1.153 0.5401 0.3115 1.8882 -0.7493 1.571 2.1953 1.2687 2.7737 3.3363 2.3674 3.8818 0.3134 4.4658 5.0013 0.3154 -0.6075 1.2625 -0.439 -1.8087 -1.9145 -3.0711 -1.5808 2.5385 -2.5211 -2.6781 -4.1058 -2.6155 -3.8911 2.7581 -4.0483 -3.8779 -4.6547 3.9985 1.7229 -2.4911 4.2039 1.9281 3.1686 -6.5466 1.7256 3.7421 2.9601 2.8553 4.2958 3.4737 -0.6871 0.7038 4.0963 5.2799 5.5101 5.7511 -0.1763 -0.1952 1.0859 -3.2925 -0.6039 -2.2196 -5.0905 -2.4368 -4.3648 -4.6379 -4.6835 4.8189 0.7302 -2.9133 -3.2358 -1.7536 5.1698 1.1197 3.3278 -7.6182 -6.1334 -6.4541 1.2906 0.1748 0.0615 1.2025 -1.766 -0.1293 -0.5827 -1.819 -0.5287 1.0525 -0.2006 -0.8982 -1.4077 -1.9814 0.0224 -2.1892 -2.7872 -2.3872 -0.761 -1.8694 0.8279 0.2043 -0.8382 -2.4189 1.9894 -2.2318 1.7388 3.1553 0.7869 -0.9995 -3.3076 2.6541 4.0708 -0.843 1.3397 -3.1511 3.8201 -1.9187 1.8774 1.3223 1.2833 2.3978 1.8427 2.3804 -0.4793 -1.3567 0.586 0.768 -2.9614 -3.5196 -3.3556 -2.4236 -3.4111 -1.1994 -0.0776 -1.4198 -2.4571 -2.0238 -3.4877 -0.5043 0.8287 3.3967 -4.2731 2.4563 4.9819 0.1087 -3.9924 4.5328 1.8964 0.9491 1.6837 1.1851 2.0142 2.816 1.8374 2.7871 -0.5407 0.2865 -0.2116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F23D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.7442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.1 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16915077758938224815 11763715 3 17182484630870556204 12202916 173 18190724522934646749 12422481 6 18122073254205496962 131258 38 17548191797198455027 14856354 85 17677029336037606032 15324884 4 18411986875422444484 15351339 4 16747620626093729391 15775530 1 18336276686217952557 161222 619 18269263591583588362 22223350 30 17823982234189411139 244849 19 18340494348471990765 24941158 1 17915490257642562634 376196 1 18122874617303233092 46939830 39 10865185253892468058 5265222 85 17029414594653022911 563151 74 17845954999350256537 6376802 137 17330842322858045158 9981440 41 18199728366945132501 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 866.85 10.69 9.47 4.28 9.06 7.28 -1.34 -13.65 -10.6 -0.24 2.39 -1.52 3.34 12.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1911.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 39 34 37 29 41 18 15 16 21 31 27 5 19 38 32 35 30 3 13 36 20 11 42 26 28 43 6 12 23 25 40 22 14 7 24 9 33 17 8 10 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 -0.24 11 -0.49 12 0.44 13 0.68 14 -0.28 16 -0.29 17 0.14 18 0.37 2 -0.57 21 0.69 22 0.69 23 0.56 24 0.51 25 0.12 26 -0.14 27 -0.15 28 -0.15 29 0.54 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.09 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.15 45 0.28 49 0.15 5 -0.36 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 74 0.15 75 0.15 76 0.15 8 -0.79 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 10 21 22 rings 5 8 9 13 18 23 rings 6 12 14 15 17 19 20 rings 6 25 27 28 32 33 37 rings 6 26 30 31 34 36 38 rings 6 35 39 40 42 43 44 rings 6 6 7 12 13 14 16 rings 45 2 1 1 0 0 0 0 1 3