60193988 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 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 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 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 18 19 19 19 20 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 32 33 33 34 34 35 35 36 37 37 37 32 22 66 21 31 37 9 13 19 15 16 21 14 20 49 9 10 11 12 38 39 16 42 43 15 40 41 14 17 14 22 44 45 46 47 48 20 25 21 23 24 50 29 51 52 28 53 54 26 55 56 27 57 58 30 59 27 61 62 60 63 31 64 32 33 31 65 34 35 67 36 68 36 69 70 71 72 73 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 2 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 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 5 14 22 44 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 61 62 63 64 65 66 67 68 69 70 71 72 73 -4.8883 -2.7648 3.1998 4.7981 -2.7303 1.5053 -0.0175 -0.4306 -1.9318 -0.4088 0.319 0.1142 -2.2557 -0.7521 0.7227 0.9483 1.4447 3.4359 -4.1475 1.3241 2.713 -2.7614 3.0211 4.9451 2.7481 4.3139 5.2488 2.4273 -4.7865 3.8609 3.7005 -5.1265 -5.0381 -5.7182 -5.6298 -5.9699 4.5671 -2.3524 -1.9724 1.218 -0.2989 -1.1484 -0.7096 -2.6254 1.2895 -0.1622 0.8529 1.6575 -0.4001 3.2686 -4.733 -4.2807 -3.7859 -2.1272 2.5031 2.3425 5.2977 5.4691 2.9091 6.2987 4.1629 4.7206 5.0117 2.2357 4.8578 -3.0697 -4.7802 -5.9826 -5.826 -6.4305 5.5471 4.0305 4.0704 -0.1739 -4.2413 3.5004 -4.2763 -0.8869 2.2637 -3.4752 0.0446 -0.1645 0.9786 0.6914 -1.3269 -2.2875 -2.3499 2.142 1.6362 -1.8506 3.0456 -0.8449 -3.1955 2.965 -2.8304 4.3111 3.1555 -1.3318 5.0685 4.6392 -4.0349 0.4679 -2.1577 -3.4907 0.7339 1.4192 1.9511 2.6364 2.9024 -5.634 0.829 -0.714 0.1253 0.6663 1.7802 0.4406 -2.9127 2.5215 2.7808 2.4001 0.8859 -4.3754 2.1535 -1.6251 -1.0573 -2.5264 -2.5111 4.0681 4.9377 2.7571 2.6033 -0.2958 4.8244 6.1516 4.7605 5.1769 -5.0628 -1.7444 -4.5714 1.2253 2.1579 3.377 3.8501 -6.1109 -6.18 -5.7078 1.9871 1.1774 -1.5901 0.1971 -0.2874 -0.5828 0.0953 -0.8664 -1.3045 0.3794 -2.068 -0.4971 -0.0994 -0.1503 -1.8107 0.6181 -0.3815 0.718 -0.6635 -0.0137 -0.5918 1.2453 1.4772 0.4955 -0.5504 1.7616 0.6454 0.1855 -0.2961 -0.3518 0.0101 1.0301 -1.2848 1.3679 -0.9472 0.3792 0.5672 -1.4985 -2.257 -2.3305 -2.9746 0.2453 1.2876 -0.9253 -2.6671 -1.706 1.3971 0.9787 0.3501 1.3248 -0.1623 -1.7337 1.4728 2.0808 2.4111 0.8857 -0.461 1.2866 -0.8313 0.8897 1.7871 2.7323 -0.2797 0.4673 -0.4845 2.0397 -2.3226 2.4007 -1.717 0.6422 0.6731 -0.2162 1.5407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.2223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.145 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18412821400721743639 102385 1 18337673117726172411 1100329 8 18337115553613799919 11049842 53 18043548311282427668 11331351 85 17697879172337398047 11456790 92 17901967244749291441 12422481 6 17896022386481603044 12788726 201 17905059049212183398 12857493 111 17692820289959921750 12925494 130 18338797926399416561 12930653 34 18194403526936883911 13140716 1 18337112357751917246 13540713 5 18130777972236066007 14020679 6 17894920615511119483 14068700 675 17841981205429702873 14466204 15 18195805395520181825 14790565 3 18195806499648075688 14849402 71 18341332188952974441 14955137 171 18119539743049487455 15081414 286 18053109415452916167 15131766 46 16052887908353531946 15230672 131 18192986253241046280 15326921 28 17837751684729756984 15400415 2 18195238056585093688 15439362 3 18410003321727579205 15775530 1 17754424925040167836 15927050 60 18269552904770268934 16112460 7 18197224654699192465 17627616 140 18343021107860386745 17980427 23 17770787810525417281 17980427 26 18270948133406960972 18393751 57 17905612456154129929 19246450 95 18124573509651695160 21304253 13 18195525878900092223 21796203 349 17762659146229485835 23559900 14 18339916018066277475 244849 19 18041578987108996697 376196 1 17915747681060774644 4058900 60 18268149932465797752 5171179 24 18192694666824306725 5265222 85 17905052809168105636 6703917 75 18049449441697082092 79837 15 17975976792930021681 9896288 288 17831575754165656594 9981440 41 18265050426403253433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.62 12.82 8.42 1.51 11.78 1.18 -0.09 -8.85 3.44 -16.11 3.17 0.64 -1.08 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1576.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 102 81 109 11 33 51 22 74 86 71 58 89 87 111 45 14 62 76 29 112 31 85 113 98 69 9 7 91 23 48 17 94 57 66 72 59 107 88 95 44 43 20 93 2 49 8 26 6 32 13 63 10 56 92 84 106 67 47 28 12 99 96 82 36 24 15 103 5 27 73 64 83 100 65 35 39 41 105 46 50 79 16 55 61 90 70 60 97 30 37 42 18 19 78 68 52 21 110 104 38 77 101 108 34 40 80 53 4 54 25 3 75 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.06 19 0.41 2 -0.68 20 -0.15 21 0.57 22 0.28 25 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 49 0.27 5 -0.81 59 0.15 6 -0.66 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 18 23 24 26 27 rings 5 7 12 14 17 20 rings 6 17 20 25 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 37 1 1 0 0 0 0 0 1 1