11047 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 9 10 10 11 11 12 13 15 15 16 16 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 17 19 18 20 14 29 17 42 18 43 12 13 14 10 11 14 31 12 17 13 18 15 16 19 21 20 22 23 24 25 32 26 33 27 34 28 35 27 36 28 37 38 39 30 40 41 44 45 46 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 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 -2.499 3.1002 0.9438 -0.2911 1.4379 -2.4861 1.2006 -0.9938 -0.0599 -1.2706 1.2146 -2.4787 1.771 -0.1184 -3.6752 3.0453 -1.3554 1.8972 -3.6206 3.6467 -4.8498 3.6478 -4.742 4.8587 -5.9704 4.8596 -5.9168 5.4645 1.0079 2.2322 -0.0795 -4.9106 3.1919 -4.7083 5.3361 -6.8861 5.3327 -6.7904 6.4078 0.1061 1.0733 -0.6122 2.1038 2.3127 3.1408 2.19 1.1956 0.0127 -3.058 0.634 -1.5113 -0.9463 1.0576 -2.7676 -0.9295 -0.2023 -0.3021 -0.2959 0.7305 -2.3408 0.4306 1.349 0.5183 -0.5871 1.1435 0.9533 0.41 2.3174 1.8444 1.5231 1.1112 2.8865 1.8276 2.49 -4.4219 -5.0729 -1.0173 -0.142 2.639 2.4046 1.2198 1.0991 3.6395 2.3726 2.9344 -4.9504 -4.4584 1.1948 -1.5249 -6.119 -4.5432 -5.0282 -1.4959 -1.3711 0.4838 -1.9731 -1.9478 1.9552 2.0636 -0.7338 0.5579 0.045 0.1064 0.9174 1.0303 0.0097 0.4751 0.645 -1.0947 -1.0242 -0.7155 -0.5427 1.2326 1.453 -1.1616 -0.9352 0.7859 1.0599 -0.4097 -0.1327 0.0548 0.6622 1.6507 2.1663 2.3852 -2.0922 -1.8631 1.3701 1.6836 -0.7554 -0.4367 0.3833 -1.0383 -2.7005 -2.6571 0.354 0.3574 1.7554 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17751077135703549699 10165383 225 18410020948130599412 10305334 12 16766704124106123426 105312 117 18269272525020676900 107951 10 18270121352450497502 12403259 415 18339936994506975624 12422481 6 17531235141506320644 12730499 353 18411145710218963011 12788726 201 17693914685864552518 12969540 114 18341325660898440917 13544653 18 11674869000762610076 13955234 65 18264490581347618955 14400156 266 17483399621435725298 14840074 17 12179853809696187650 15183329 4 15626231225075923665 15219462 58 17979674214996827641 15230672 131 18334580175291593046 15927050 60 18411982498830150862 17980427 23 17241046621239902781 17980427 26 18342444920706534766 1813 80 17340686305990169847 18785283 64 18262231106480097146 20600515 1 16679459164446871634 21033648 29 18339358690494481544 21120745 212 17109606809341163052 22149856 69 18116458998253931537 23559900 14 17532945891916679383 249999 5 18336264535502725850 283562 15 18052524762803349487 2838139 119 17704357675274407920 3729539 64 18267885891035531854 376196 1 17988357199907523604 4058900 60 18340501001186168352 463206 1 10735873984810573437 469060 322 18043245937348249479 474 4 17917993896910520504 495365 180 18410008793325575107 5104073 3 17823707365553201881 5265222 85 18116455794087028934 5385378 56 18338242574332689593 59755656 520 18339076098862475990 633830 44 17917441899424215529 6442390 28 18337955696134334171 6669772 16 18412827980411330478 70251023 43 17628931031843200319 77188 2 17689995635744645826 7808743 9 18263361558983896452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.43 11.4 4.34 1.63 7.36 7.57 -0.05 -13 0.8 -5.04 0.73 0.01 -0.38 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.539 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 15 8 33 31 27 7 43 35 30 37 24 42 10 34 19 26 16 40 12 38 41 29 6 9 2 39 14 4 28 17 32 13 3 18 5 22 36 23 20 25 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.16 10 -0.12 11 -0.12 12 0.47 13 0.47 14 0.66 15 0.09 16 0.09 17 0.15 18 0.15 19 0.08 2 -0.16 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 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 -0.53 42 0.45 43 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.57 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 12 15 17 19 rings 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings 6 2 11 13 16 18 20 rings 30 0 0 0 0 0 0 0 1 6