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1 2 1 1 1 1 2 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 2 2 1 1 1 1 1 1 1 14 1 16 22 46 1 1 15 4 21 16 26 2 1 17 3 18 23 49 1 1 18 13 20 17 50 2 1 19 1 20 2 51 2 1 23 2 28 17 56 2 1 29 3 5 32 60 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 74 75 76 77 78 79 80 81 82 -1.0048 -3.2224 -5.1645 -1.3904 -6.9501 1.5457 3.3243 -0.8364 -3.4607 3.8073 5.5218 6.0568 -3.2443 -0.2432 -0.7498 -0.931 -4.2239 -2.9453 -1.9967 -2.2233 0.7345 1.1535 -3.8858 1.5997 2.0165 -1.4471 2.9077 -5.1288 -6.3852 3.3149 3.761 -7.3669 -8.6998 -2.9301 4.2021 -9.2149 5.1306 -8.1385 5.5737 6.0219 6.4274 7.3242 7.7245 8.172 5.4636 -0.1585 -0.5039 -1.9867 -4.6298 -2.28 -1.6548 -2.8312 -1.2628 1.1448 0.8391 -3.2277 -5.8134 -5.6547 -4.8429 -6.1617 -2.3771 -3.6835 -1.188 -6.9393 -7.5328 -9.4336 -8.5706 -3.4494 -3.1114 -9.4959 -10.1119 -7.9008 -8.4894 2.1282 4.2869 7.6967 -4.4163 8.3946 9.1824 5.0026 4.6929 6.2349 0.053 0.0096 1.8704 -2.3511 0.9035 1.2736 -3.1399 -5.3927 -5.5882 2.3207 -1.9485 3.5151 3.3765 -0.8285 -3.0088 -2.1955 1.2005 2.0386 0.7396 2.1323 -3.2389 -0.9004 -0.1613 -2.0161 0.1945 -4.3334 -2.0276 -1.0071 2.1245 0.1772 -0.9348 2.8482 3.0794 -4.2842 1.34 1.7803 -0.9718 1.1201 1.3023 0.1864 2.3945 0.1622 2.3661 1.2525 4.5673 -0.4471 -2.7602 -2.0437 1.0317 1.5455 0.9006 2.7211 2.647 -4.0167 -3.5828 -0.7172 -0.5273 -1.2391 -1.9555 2.7735 3.8948 3.3055 -2.8383 3.7963 2.2387 3.4809 3.828 -3.7649 -3.7885 1.0997 1.9702 1.7256 0.1454 2.0394 -3.1407 -0.6943 -5.4989 3.2089 1.2329 5.2734 4.1911 5.093 0.456 1.2971 0.2541 -1.0039 -0.917 1.5905 -1.2058 0.0753 0.6174 1.1991 -1.5179 0.9119 -1.2329 1.2789 0.0821 1.3656 -0.5869 -0.7262 1.214 0.6228 -0.2201 0.714 0.0375 -0.0148 0.8943 0.2099 -0.5278 0.2926 -0.4356 0.3721 -0.3377 0.4855 -0.2156 0.5101 0.5806 -0.826 -0.8907 -1.6779 0.0333 -0.6763 0.2293 -1.1898 -0.2838 -0.9919 0.1544 2.3057 2.206 1.5944 -1.5943 -1.4467 2.2433 1.3221 0.4974 0.4381 -1.2574 -0.6361 0.9996 -0.6374 0.7599 -1.2934 -1.3671 -2.1498 -1.8207 0.8305 1.3833 0.4917 -1.0068 -0.2993 1.4643 -0.0129 -1.4245 -2.5603 -2.0312 1.48 -1.3128 -1.7453 0.7736 -0.1352 -1.3902 0.8504 -0.5263 -0.417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AC5F4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.9069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410576228122210898 10190206 1 18337099181362219071 11062273 19 17689710857753682599 11297010 23 18201726124681881926 12013929 94 18410294728018462793 12522641 33 18409163278301983573 12539747 72 18041278858889086939 13150687 139 18337397049938720710 13383668 254 15647616804130310094 1361 2 18337669720717667025 13947947 74 18201719539774622545 14068700 686 17971467408805344901 14415360 78 18341337717029799409 150020 25 18411141324851846429 15064981 194 18265632033162468812 15276724 80 18200315545109946007 15320295 198 18339651130849785228 15324884 4 18045253533452749331 15347591 1 18265895942840530376 15351339 4 18200311005339622616 15538507 32 18410009935935127573 15890870 6 18410011018076514397 16114785 44 18187653552293653827 16758388 162 18115864106164752866 16992787 43 18339361869382229353 18365409 1 18409449228439685199 18608769 82 18196660802765943058 19301679 30 9223231849354395040 20505436 4 17894907429771460970 21033648 144 18342186574271280086 21033648 29 17895202094603059074 21057603 238 18197808603507646326 21133410 127 17549254183831544320 21360443 126 18409165528205366126 21772528 278 18411975850409863047 21792934 111 8574712399712785685 23516275 137 17203063885238885919 23559900 14 18059582434200979264 23576562 1 18116717511106570677 23729417 116 16396346413680816671 24771293 8 17968377858604378805 3103668 31 18193272117220938647 3918712 181 18408879616490807765 4073 2 18337391549066516963 5265222 85 18410572877999435113 5776283 40 18342455958619731641 6057620 51 18270957952662658497 9961470 85 18196085770874819784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.67 23.9 6.18 1.24 14.64 6.28 -0.03 -29.26 -8.74 2.68 0.38 0.01 -0.11 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1867.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 1 13 9 12 15 2 4 8 6 10 11 14 5 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.56 10 -0.57 11 -0.57 12 -0.36 13 -0.99 14 0.42 15 0.34 17 0.28 18 0.27 19 0.56 2 -0.56 21 0.14 22 -0.14 23 0.28 24 -0.14 25 0.08 26 0.45 27 0.08 29 0.56 3 -0.56 30 0.09 31 0.09 34 0.34 35 0.4 37 0.4 38 0.28 39 0.09 4 -0.68 40 0.09 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 0.28 5 -0.56 6 -0.53 61 0.36 62 0.36 63 0.4 7 -0.53 74 0.45 75 0.45 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.57 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 6 14 15 16 21 22 24 rings 6 2 17 18 19 20 23 rings 6 22 24 25 27 30 31 rings 6 30 31 35 37 39 40 rings 6 39 40 41 42 43 44 rings 6 5 29 32 33 36 38 rings 45 7 7 0 0 0 0 0 1 81