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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 -2.3934 -1.041 1.8206 0.0259 -0.3084 -1.6515 1.6055 0.7356 1.6889 -0.7748 3.2395 -1.0752 1.3748 1.0146 -0.1148 3.4743 2.3563 1.0766 -1.8422 3.8726 4.0548 -1.0567 -3.5129 -3.177 -4.4739 -4.217 1.6239 -3.7538 1.4286 1.398 1.9349 0.9759 -0.3662 3.5755 4.4261 2.2624 2.6122 0.2507 1.9377 1.3355 3.3973 3.782 4.9416 5.0831 4.1365 3.6309 -1.4463 -1.6956 -0.0797 -3.9551 -3.1637 -1.0653 0.2294 -1.2509 -5.3935 -4.0017 -4.7481 -5.1512 -4.3177 -2.8392 0.3867 2.0804 1.7076 0.9383 -1.3252 1.8655 -3.4448 2.7926 -2.5284 3.8768 -1.1671 -0.414 -0.7779 -0.7461 0.7513 1.1016 -2.7382 1.3785 -2.1805 -3.1198 -0.7836 -1.4599 -0.6538 0.2078 1.5498 0.2456 -0.7633 1.3126 -0.4462 3.2173 -0.4831 3.7944 -0.8459 1.4627 -3.1729 0.9898 -2.1833 -2.5774 -3.1657 -4.1429 -1.0094 -1.3406 0.263 -1.35 0.3538 -0.8964 -0.1566 1.2102 0.2912 2.5622 1.1183 1.6325 -1.5356 -0.2834 -2.2931 -4.394 2.9446 0.8712 1.896 2.0334 -0.9594 -1.0122 -0.0012 4.0913 4.6655 3.0754 -0.4959 -1.1593 0.3972 -0.38 -1.0546 1.5971 -0.7189 0.4921 -0.5395 0.1526 -0.4069 0.0773 -0.7151 0.3703 -0.9702 0.1255 -0.2632 1.9554 1.0146 -1.8229 0.4898 1.3979 0.0697 1.1765 0.6113 -1.0697 0.3116 -2.3237 1.6809 -1.5112 -1.5875 1.3775 -1.9658 1.217 -0.2506 -1.356 0.0413 2.6371 2.336 2.0861 -2.5223 -2.2411 -1.7963 0.6081 0.0576 1.4939 1.2406 2.1677 1.854 1.2405 2.1608 -1.1041 -0.321 -1.2399 1.012 1.4096 -0.169 -0.8522 -3.0857 -2.6458 1.8142 1.7917 2.4564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B57100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.2812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.202 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17184187246068984761 10165383 225 17473296599482223089 10764073 3 14503050264802507237 10863032 1 18263089979384410873 10930396 42 18123435438186467040 10967382 1 18336271162884929766 1100329 8 18341050839073699152 11112241 14 17273122725850645272 11370993 70 17980187909585296512 11578080 2 17096065004794704206 11582403 64 17031855806840696077 11680986 33 18264212589436150897 12035758 1 18335699481315646504 12553582 1 18336832983024315686 12788726 201 17831016823552531362 13134695 92 18410854326446726006 13140716 1 18263367056283001113 13149001 5 18265346169008276110 13224815 77 18340200782951247391 14223421 5 17975144441221680171 14790565 3 17758969121030949645 14955137 171 18127717975066441691 1601671 61 18337679606935609169 16945 1 18335994107160301075 17349148 13 18189047595434695498 17492 54 18187651297028848598 1813 80 18201443515095099079 18785283 64 18189352314753157265 19591789 44 17904219353124757940 20510252 161 17975977562087980808 20600515 1 18042418940814922078 20691752 17 18261944172589039865 20775438 99 17836331077263266711 20905425 154 17977104557132486190 22182313 1 18044092590975679723 2334 1 17975421526678335116 23402539 116 18269832030257404502 23419403 2 17536634946253036320 23557571 272 17980481166195214182 23559900 14 18335982089921343841 23566358 2 17979627167572106727 238 59 18264469819665503751 2748010 2 18045507662060702375 350125 39 17976272540172942162 352729 6 17111565047987445781 463206 1 18339080389071438559 495365 180 18266724948084085333 5265222 85 17327196836818087844 59755656 215 17832710449617141687 6443956 14 18338240345028651076 70251023 43 18201999945520422991 7364860 26 18411418440167648273 81228 2 18051709741303143768 84936 182 18129096912666131761 9981440 41 17765977777497315937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.72 6.65 4.12 1.64 3.04 2.57 0.14 -1.51 1.62 -2.75 -0.74 0.58 0.02 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.34 12 0.28 13 0.28 14 0.28 15 0.28 19 0.45 2 -0.68 23 0.42 24 0.06 26 -0.29 27 0.66 28 -0.3 29 0.06 3 -0.43 4 -0.68 5 -0.68 52 0.4 53 0.4 54 0.4 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 11 20 21 hydrophobe 6 1 10 12 19 23 24 rings 6 8 9 10 12 13 15 rings 6 8 9 11 14 16 17 rings 29 8 8 0 0 0 0 0 1 2