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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 5.0803 6.2392 -1.3852 -1.282 -2.8723 1.2684 0.1737 -3.6985 -0.4437 0.6536 -2.2512 1.9732 -3.6806 -2.9162 -5.1335 0.6851 -3.4757 2.2399 1.6683 3.4678 -4.3371 -5.1456 4.1003 3.8006 5.2712 -1.0151 -1.5834 0.1962 -3.21 -0.9898 0.0138 1.4196 0.2134 -2.2521 -1.9106 1.4846 -4.2716 -4.1433 -2.3696 -2.4035 -5.7259 -5.6337 0.3032 -4.5527 -3.3242 -3.037 2.7709 2.9753 1.6832 2.1377 4.0196 -4.2879 -4.8539 -6.1791 -4.7331 3.4478 4.4419 3.0961 3.8941 -1.3131 -1.8246 -0.0458 1.5017 -0.5635 1.1713 2.011 0.1022 -0.6747 0.2538 2.1505 0.3462 1.6296 -2.1027 -0.4352 2.0209 -0.2361 2.1462 1.1433 0.0998 -2.66 -1.9529 -0.6951 -0.7412 -1.3314 -0.3851 1.8578 3.0521 -0.156 -1.042 -1.5721 -0.347 0.8789 3.2386 1.963 -0.6261 2.0676 1.9689 -2.359 -2.6218 -0.1477 0.0144 2.6789 -0.4201 0.8074 -0.8548 2.7835 1.6453 2.816 0.9946 1.0477 -3.7314 -2.5726 -2.3171 -2.2124 -1.4852 -0.048 -1.5652 -0.1736 -0.7637 1.1482 -0.2881 -0.2708 -0.399 -0.7973 -0.0627 0.7446 -1.3433 -1.865 0.7383 0.3346 0.6372 -0.1855 0.8485 1.3528 -1.7931 -1.5066 1.5622 0.1557 -0.0711 1.0104 1.2796 -1.0568 0.5907 0.6915 -1.2657 -0.4137 1.6973 -2.2162 -0.9073 -2.3661 -2.6547 0.6017 1.7635 0.4717 1.4511 -0.296 0.7318 -1.0041 -0.0268 1.7153 2.121 -1.8347 -2.0806 -2.582 -0.7911 -2.1362 -2.1742 2.5243 0.0907 0.1559 -1.0336 0.9968 1.9935 1.6636 2.0918 -1.2145 -1.9824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4F8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17697022649033533264 10498660 4 10809337849797910175 11578080 2 17969480736489723436 11796584 16 18335419019613463954 12236239 1 18113625560092271076 12422481 6 17632028485069061119 12633257 1 16630243718190569475 12670546 177 12107780826558446219 12892183 10 18131343129290883224 12969540 114 13984671364570223272 13009979 54 18410020930850776300 13103583 49 18272658947708909635 13140716 1 18060143167334616905 13224815 77 17559680723325465037 13383661 66 16084496797118334659 13533116 47 18117561945217253235 13544653 18 18272079505302506828 13583140 156 17274528859034435896 13675066 3 17846781793043901556 13726171 33 17771659924419507073 13911987 19 14563115593127484194 13965767 371 12246586451609032585 14178342 30 18270410368925309389 14251751 18 18408603669057619546 14251764 30 18186518783136445402 14341114 176 18412549842170125267 14420673 8 18270125595451255578 14848178 5 18334285470739470130 15061688 2 11024109867082918988 15163728 17 9583523156797037952 15183329 4 8286204981280854488 15209289 33 18334014981946211611 15238133 3 17916605166923150073 15537594 2 17895474726474489090 17349148 13 18343585161619714493 17492 54 10665228159216870167 17492 89 18192713577897717459 17780758 139 18412538782402530338 17804303 29 18272373066027233025 17959699 21 9079123258284937320 17980427 23 14548727439336901961 1813 80 18187091611698783364 193927 3 18411983550916880878 19784866 135 18411700989134076937 19784866 240 17967534575396230775 200 152 16805888369330702888 20600515 1 17988093175062112432 20681677 274 18198623426957884891 20871999 31 12540693717374374399 21033648 29 15769234790369525523 21403212 168 18201165335292059225 21637258 2 18040147414305967498 22393880 68 16732969942896534447 22950370 63 18187649085421221606 23559900 14 18262230140291641029 312423 11 18261405493517173733 3472631 163 10087646987669886131 392239 28 16916775271969064762 4409770 3 17972028150771243949 465052 167 18335148621458026271 474113 269 18272642490159746239 5104073 3 18273498995851147937 559249 180 18261109626442358897 6034566 193 7853311872974022255 6669772 16 15647901586464329560 70251023 43 17313104185113189909 7970288 3 18259984889807827715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.75 11.57 2.56 1.59 5.36 0.01 0.31 9.34 -3.5 -0.85 -0.38 0.47 -0.19 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.829 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 12 0.14 16 -0.29 19 -0.29 2 -0.57 23 0.06 24 0.28 25 0.66 43 0.15 50 0.15 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 5 1 20 23 24 25 rings 5 6 7 12 16 19 rings 6 3 4 5 8 11 13 rings 6 3 4 6 7 9 10 rings 6 5 8 14 15 21 22 rings 25 8 7 1 0 0 0 0 1 2