57308684 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 8 8 8 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 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 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 24 25 26 27 28 28 28 29 29 29 10 13 13 37 19 25 18 20 27 25 26 27 11 12 18 14 17 12 13 30 14 31 15 32 33 16 19 34 17 20 21 22 35 36 23 24 38 39 40 41 24 42 26 28 43 29 44 45 46 47 48 49 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 30 3 1 12 9 11 14 31 3 1 13 1 2 11 15 3 1 15 13 16 19 34 3 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 -1.3579 -2.2972 0.6347 -4.6165 2.3962 1.5089 4.4946 1.2536 -3.5125 -0.7449 -2.2676 -2.3874 -1.5277 -1.7365 -0.1092 0.8381 0.4866 -4.6146 0.4909 2.0387 1.3438 -5.8724 2.8857 2.5393 1.1607 3.4246 1.9245 1.2547 2.3688 -2.2541 -2.4418 -2.4889 -1.2885 -0.2097 -0.1512 1.4724 -2.094 1.0772 -6.242 -5.6974 -6.6242 3.8127 3.0972 0.2579 1.6741 1.913 3.4603 1.9829 1.9728 -1.1493 -1.8464 -2.7362 2.2962 0.2336 -4.6959 2.9906 2.1421 0.6576 -0.0331 0.4936 1.4157 -0.8236 1.0101 -0.8002 0.0705 0.4261 1.2562 -2.2111 0.5386 1.2482 0.4643 1.3507 1.7044 -4.0003 2.5543 1.1445 -4.4244 0.7229 0.8901 2.4835 0.6136 1.8804 -0.3906 -2.8653 -2.1777 -1.834 1.5239 0.0931 -0.388 1.1137 1.7048 2.803 -4.4361 -5.4331 -3.7427 0.7236 1.4294 -0.2702 -1.1701 0.8686 -0.3059 0.9414 1.8925 0.55 -1.7901 2.6214 -0.3014 -1.777 0.3946 -0.7682 0.2289 -2.0603 0.8761 0.0628 -1.256 0.2876 0.9962 0.6126 -1.9988 0.0551 -0.1403 -1.4429 -0.3945 -2.2236 2.8505 -1.8288 4.2197 1.4009 -0.612 -2.7529 -2.5528 1.8891 1.5964 1.4834 1.8192 -3.017 1.0148 -0.6079 -0.4015 0.305 -3.2474 -2.2765 -1.8829 -2.373 4.2698 4.96 4.4458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036A760C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.8125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.321 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 16197011951986313186 12160290 23 17831836307602839727 12788726 201 17760645171608817574 13134695 92 17412726333827368065 13583140 156 17917702492691789723 14955137 171 17241873308261433992 17980427 26 17414394443612287344 1813 80 17621044161970711575 18785283 64 18261117313959370366 20600515 1 16159308328417834484 23352939 185 17761230825038816982 23419403 2 17548668821766684556 23559900 14 18045781192118087821 2748010 2 17393576131121474695 3552219 110 17552367575131797298 469060 322 12037688223118953128 59554788 248 17896297216800496317 6442390 28 18268716189337853923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.89 7.05 4.41 3.02 10.09 7.32 2.76 -6.52 -0.05 -4.04 -1.82 -3.69 -1.75 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 87 48 15 43 31 39 60 65 70 85 46 6 74 19 26 82 45 9 72 25 17 75 68 69 54 24 63 47 18 88 36 20 67 81 61 42 37 83 40 59 11 23 34 27 35 84 78 79 3 64 76 4 44 7 28 71 50 32 21 38 13 62 8 66 29 52 22 57 73 80 5 55 49 56 51 14 86 41 33 30 77 58 2 53 12 10 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.57 19 0.28 2 -0.68 20 0.08 21 -0.15 22 0.06 23 -0.15 24 0.09 25 0.66 26 0.42 27 0.66 28 0.06 29 0.06 3 -0.43 30 0.1 31 0.1 37 0.4 38 0.15 4 -0.57 42 0.15 43 0.06 5 -0.23 6 -0.57 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings 29 4 0 4 0 0 0 0 1 3