35596394 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 12 16 26 15 6 12 38 13 15 39 7 8 27 9 28 29 10 30 31 11 32 33 11 34 35 36 37 13 14 16 40 17 20 18 19 21 22 23 41 25 42 24 43 44 45 46 24 47 48 26 49 50 2 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 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 13 5 12 14 40 16 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 -0.9006 -2.9251 1.6315 -1.1969 1.291 -1.8792 -3.3906 -1.5584 -4.0548 -2.2257 -3.7303 -0.7598 -0.0628 -0.8189 2.0584 -2.2741 3.5108 4.1442 4.242 -3.1608 5.5087 3.3852 5.6066 6.24 -4.4386 -4.2418 -1.5055 -3.6064 -3.8442 -1.9042 -0.4738 -3.7236 -5.1406 -2.0366 -1.7793 -4.1963 -4.1645 -1.0692 1.7426 -0.3429 3.7642 -2.9242 6.018 3.1304 2.4687 3.9715 6.1764 7.3026 -5.3848 -4.8996 -0.5077 -2.0122 0.6823 0.8684 -1.1411 1.9367 1.6879 3.2969 1.8771 3.4833 3.2417 -0.2784 -1.248 -2.1777 -0.1772 -2.3304 -0.2041 0.8955 -1.3548 -2.7891 0.8444 2.1403 -1.406 -0.3064 -2.7505 -2.2707 1.9436 0.6815 2.3912 4.0916 3.4199 1.0872 1.7704 4.5007 2.8026 4.0267 3.3162 0.9475 -1.8045 -2.8648 -2.2182 -3.1121 1.6927 2.6832 1.9086 2.8156 -2.3014 -0.3463 -3.0356 -2.0649 -2.0602 -0.6356 -1.1989 -0.2211 0.2037 -0.9169 -0.9614 -0.2883 0.4023 1.0745 1.0024 -0.8607 0.0456 0.6558 -0.432 0.5142 -0.1184 0.4607 -0.4128 1.4605 0.7454 0.7864 -0.1283 0.4509 0.8532 -0.4209 -1.9485 -1.3368 -1.6718 -0.9616 -0.1814 1.0874 0.2985 1.4359 1.8088 0.3942 2.0057 0.7837 0.8286 1.3527 -0.8688 2.4647 1.1951 -0.1294 1.3395 1.4196 -0.3586 0.672 1.2895 -1.2525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021F286A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338784647199340394 1100329 8 18408610275345399373 11405975 8 18411133594353714794 11646440 116 18116724095961556483 12107183 9 17975970973961986506 12293681 4 18129947754625479232 12422481 6 18267329636740446171 12788726 201 18191886705912920110 12930653 34 18411984628700990838 13073987 5 18409158923358100402 13140716 1 18410016558632032829 13583140 156 17988921167742093214 14178342 30 18260828177177715566 14713325 29 18411983533478821579 14866123 147 18262800648881406778 14955137 171 18046636878200152675 15042514 8 18335425668576519453 15131766 46 16341156917223556288 15338160 23 18340494442792511368 15775530 1 17984450475843331247 17844677 252 18412266172918761334 21033648 29 17845637223652825378 21236236 1 18409728465120995559 22182937 141 18341613672572711536 22224240 67 18267592300035323641 23557571 272 18411139164430399374 23559900 14 18261945357862811662 23845131 108 17977111158998744041 25147074 1 17822591489783140308 283562 15 18335415790189103883 312423 11 17895204354357009828 350125 39 18409734001692276428 392239 28 18340779178081806361 4058900 60 17835245541116095545 4073 2 18410012105605320218 469060 322 16877655777454536751 5104073 3 18337660963495291266 5171179 24 17772736389890348657 59755656 520 18263928726357240932 6004065 56 17907290306397939903 79837 15 18266748969567296249 9981440 41 17845365557727381767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 12.02 4.29 1.21 16.35 1.64 -0.15 -1.62 2.46 -7.25 1.4 -0.69 0.05 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 48 2 58 43 38 49 67 42 31 46 55 35 29 22 69 28 54 72 63 39 53 61 6 32 70 56 19 73 34 23 20 13 40 52 21 71 45 18 57 25 11 62 51 26 75 36 9 10 4 24 66 16 37 44 33 30 12 59 50 15 64 3 68 74 27 5 47 7 41 65 8 60 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 38 0.37 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 16 20 25 26 rings 6 17 18 19 21 23 24 rings 6 6 7 8 9 10 11 rings 26 0 0 0 1 1 0 0 1 4