60353743 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 8 8 8 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 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 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 32 32 32 13 19 30 31 13 14 15 11 12 19 21 25 53 21 24 9 10 13 33 12 34 35 11 36 37 40 41 38 39 16 44 45 17 42 43 18 47 48 18 46 49 50 51 20 21 22 23 52 24 54 55 26 27 28 56 29 57 30 58 30 59 32 60 61 62 63 64 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 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 -2.3343 0.8979 3.1943 -4.4837 -0.3671 2.446 4.0259 -2.5079 -2.3596 -1.1547 -0.4708 -1.6431 -3.0926 -5.1269 -5.4095 -6.1491 -6.4388 -7.1541 0.8108 2.0674 2.8665 2.4849 3.6722 4.3995 2.6364 2.6876 2.773 2.8752 2.9605 3.0116 2.6131 2.2694 -3.1181 -1.79 -3.3405 -1.2846 -0.489 -2.2487 -1.4914 0.5067 -1.0548 -4.9218 -5.9072 -5.6155 -4.384 -5.9359 -6.6753 -5.6288 -7.1714 -7.8227 -7.7787 1.8937 2.079 4.017 5.3322 2.589 2.7217 2.9368 3.0626 1.684 3.3322 3.1642 1.5611 1.8302 -1.4397 3.3061 -4.7128 -0.5578 2.6612 0.6733 1.8119 0.9214 1.3562 0.9394 2.2955 2.7005 -0.4667 -1.8717 0.5818 -2.0355 0.465 -0.8847 2.9999 2.9836 1.8564 4.1396 4.1331 2.9545 -0.6876 -1.6178 -1.1101 -2.9704 -2.4626 -3.3929 -5.6522 -6.917 1.6394 0.5982 1.4239 0.7067 0.1702 3.4965 2.9571 2.2651 3.0794 1.5481 0.574 -1.948 -2.6733 0.5755 -2.9899 -2.0608 1.2757 -0.9775 -0.9411 5.0501 0.8474 5.0223 2.8969 -1.3006 -0.4068 -3.6577 -2.7865 -5.2718 -5.8799 -7.3419 -6.7029 -7.6653 0.6156 -2.185 0.3395 0.6303 -0.3274 -0.792 0.56 0.526 -0.9355 1.2449 1.0913 -1.0422 0.5952 0.6957 0.6519 -0.4258 -0.4701 -0.4298 -0.9968 -0.2378 -0.1339 0.4126 1.1364 1.1788 -0.5061 -1.5444 0.8161 -1.2603 1.1004 0.0622 -0.5637 0.1938 1.0774 -1.4897 -1.4195 2.3087 0.8318 -0.5933 -2.0954 1.5767 1.588 0.5465 1.6289 1.6743 0.6375 -1.439 -0.315 -1.3915 -0.3902 -1.2927 0.4701 0.3632 -1.7238 1.6516 1.7301 -2.5795 1.6431 -2.0988 2.1326 -1.0066 -1.3582 0.6606 1.001 -0.4719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398ECCF00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.7765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 17970935429412176438 11135609 149 18263623109907391431 11409948 41 18269536352968805951 114674 6 18335426780962246464 11719270 70 18267300009676690912 12202916 173 18041550434213879146 12293681 25 18046319978079665228 12977781 61 18118099408449956340 1361 2 18339080514089356291 14659021 117 17185019576371003122 14675020 138 18128527361416496864 14863182 85 18265062507951695356 15400415 2 18123188167691867761 15419008 42 18115285857621628269 16728300 4 17680389392174472600 16993438 75 17542785760096140306 18365409 1 17618506922867173876 19319366 153 18128813225738688567 1979834 28 18264492956369685369 20028762 73 18200314450351136406 20511986 3 17702094971113446149 20775438 99 17903034951463466389 20775530 9 18119268184898756670 21285901 2 17822283630727897765 21703447 108 18272371970647503737 22224240 67 18127687352029736472 22956985 138 18263918848950500554 23559900 14 18260840327323477005 23569914 152 17689120472508322973 32027 91 18193830445540941221 404807 14 17978796706007739899 5309563 4 18269278971840103542 57359948 33 17749103396747506597 59755656 215 18334574693531559008 613672 6 17905584637165611242 6441014 3 17834111944839101531 70251023 43 18264776462913029947 7970288 3 17978511931900442975 86090 222 18340497759081757076 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 12.78 8.34 1.33 27.69 12.44 -0.29 4.71 0.89 -15.11 -0.05 -0.53 -0.57 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 15 66 10 89 86 47 8 46 97 96 93 77 74 69 29 35 16 44 75 73 90 81 50 98 38 21 31 99 65 92 12 36 24 91 17 84 94 51 37 28 71 34 88 39 25 45 33 52 6 11 19 27 30 83 42 20 85 82 23 63 68 67 64 76 32 1 70 9 80 7 13 60 5 41 56 72 59 26 43 14 61 55 87 79 49 62 22 58 53 95 3 57 2 40 78 54 18 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.3 15 0.3 19 0.54 2 -0.57 20 0.09 21 0.41 22 -0.15 23 -0.15 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 5 -0.66 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 7 -0.62 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 25 26 27 28 29 30 rings 6 4 14 15 16 17 18 rings 6 5 8 9 10 11 12 rings 6 7 20 21 22 23 24 rings 32 0 0 0 0 0 0 0 1 4