60193730 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 9 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 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 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 40 9 17 15 22 74 10 12 15 11 24 25 14 21 26 9 10 13 41 11 42 43 44 45 46 22 23 47 48 49 50 15 16 18 19 20 51 52 20 27 21 28 29 30 53 54 55 56 57 31 58 59 60 61 62 63 64 65 33 67 32 66 35 68 34 69 36 37 34 70 35 71 72 73 38 75 39 76 40 77 40 78 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 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 13 10 41 2 1 9 2 8 11 42 1 1 12 5 23 22 47 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 7.1873 -0.3718 -3.9102 -4.3586 -3.0064 2.4326 -2.2784 -0.9404 0.2069 -1.9458 1.1438 -3.9517 -0.3924 -2.2867 -3.1272 -1.4316 0.4829 -1.1903 -0.8707 -0.2994 -1.4179 -3.8205 -5.371 3.2479 3.1466 -3.1523 -1.877 0.0515 -0.1429 -1.0914 4.3004 0.3893 -1.6988 -0.1749 -0.8358 5.561 4.0153 6.5364 4.9907 6.2512 -1.4702 0.7278 -2.4706 -1.3725 0.6634 1.2985 -3.7418 -1.2107 0.1732 0.2557 1.3247 0.8915 -4.3573 -2.7715 -5.7386 -5.4416 -6.0672 3.7152 2.6475 4.0493 3.4172 2.5249 -3.5703 -3.9817 -2.5615 0.5008 -2.563 0.5273 -1.5236 1.1002 -2.2368 0.1013 -0.6997 -4.2468 5.804 3.0371 7.5188 4.7687 -1.574 1.403 0.0486 4.1999 1.1793 2.6006 -1.7941 2.5155 2.002 1.3885 3.1311 2.2788 3.1162 -1.092 0.0614 -1.7612 0.4536 -1.3347 -2.8727 -0.2853 -2.8642 2.8825 1.7878 2.2494 3.5649 -1.5342 -1.9955 -3.8863 0.0955 -3.8197 1.2276 -4.8482 -1.6087 -4.8136 -0.5618 1.6417 -0.1329 0.6955 -1.0792 -0.6651 3.3148 1.2231 1.6176 0.4789 3.6437 3.8906 3.0502 3.3843 4.0351 2.4037 0.9577 -0.2585 2.3141 2.9591 1.086 1.2927 2.6341 3.1381 1.8277 3.1319 4.4763 3.8574 -2.4846 -0.8888 -1.0747 -3.9266 -2.81 0.9099 -3.7989 -5.6302 -2.1212 -5.57 -0.2565 4.5563 2.6976 -0.4692 1.0175 -2.1385 0.2673 0.482 0.851 0.6194 -0.9521 0.1641 -1.549 -1.5991 -0.6851 -1.959 -0.2484 -0.7744 -2.9013 -0.3647 -0.1015 0.5004 1.1166 1.8691 -0.199 2.1748 -1.4814 0.6223 -1.029 -1.002 1.0057 -2.6783 2.8996 0.1354 3.5178 -2.4501 -0.663 -0.8231 4.2266 -2.0961 4.5351 -0.2326 -0.7792 0.0815 -0.4651 -0.0349 -1.0687 -1.2545 -2.8946 -2.1376 0.5964 -1.0194 -1.5261 -3.5791 -2.7306 -3.4228 1.5974 0.3905 1.387 0.9265 -0.2755 -2.0041 -1.0401 -1.4501 -1.8175 1.445 0.4603 1.8605 -3.0225 -2.3863 -3.4739 1.1237 2.6771 3.7834 -3.4449 -0.5698 5.0186 -2.8262 5.5685 1.5172 -0.1497 -1.1126 0.4139 -0.555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.2777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17824858661231991673 107951 10 17603865585513162825 11578080 2 16818620687878619179 12156800 1 17617320305086743558 12608794 3 18198926861717680643 1361 2 18197779903786346814 14028597 1 17059512737826666843 14040221 310 17901960952622313260 14279260 333 17604419693089654890 15274700 242 17676750012891297402 15361156 5 18114186384728413036 19315092 285 16982087602604119174 20764821 26 18197789799913652478 21133665 82 17970625191703913878 21304303 282 16628857079620495537 3383291 50 18411699885063938959 3493558 16 16764230978562315361 5080951 261 18116407376625444156 57527306 92 18114456847329218501 57527585 103 16736070724526761057 59444896 2 16555385436467249841 70251023 43 17470165229231889179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 10.36 5.98 3.59 20.67 3.06 -4.3 -4.87 1.81 -2.81 3.47 -3.37 1.95 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.814 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 13 34 30 23 16 17 32 6 14 10 20 27 3 33 24 9 8 31 25 19 21 4 35 18 26 15 5 29 12 11 36 22 28 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1