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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -1.2579 -0.8293 -4.3611 -3.0206 -2.5342 -2.684 -4.5056 -2.6713 -1.1332 -0.5943 -3.9837 -3.0523 -3.3727 -4.8135 2.8501 -0.358 1.4695 0.7061 0.9343 3.9412 -4.3116 3.338 2.9379 4.0605 5.1571 5.2647 6.3666 6.4576 -2.4458 -3.1813 -4.7807 -5.1532 -2.6036 -1.853 -4.133 -2.6859 -2.5756 -3.1144 -3.0418 -4.4621 -5.7616 1.0746 1.5116 4.9202 3.7321 -5.2714 -3.5387 3.3071 2.7225 4.3716 2.7456 2.2035 3.9319 4.2812 3.1038 -0.1433 4.9582 6.1206 -5.072 4.3039 5.4728 7.332 6.1705 5.517 6.6831 7.2518 1.8552 -0.6543 -3.4609 0.1947 -0.06 1.638 -0.1937 -1.5657 0.4823 1.3927 -2.1682 1.8375 2.7463 -1.5274 2.0382 0.1294 1.5031 1.8844 0.6313 0.9002 -3.5234 3.0235 2.8723 0.0061 -1.0584 -1.9684 -3.0134 -3.9412 -0.4819 0.4945 -0.2385 0.5525 -1.7095 -2.1352 1.8007 2.8045 1.0744 2.6999 3.734 2.7069 -1.9818 2.5747 0.3439 1.3594 0.2654 -3.9054 -4.2436 2.5733 3.9311 3.3422 2.2572 3.6866 3.3173 0.6143 -0.4948 -0.7713 -1.6715 -0.5612 -2.8441 -2.4699 -1.3625 -2.515 -3.6093 -4.4805 -3.3803 -4.6791 1.5488 -2.6036 -2.147 1.1495 -0.292 1.6026 1.2765 -0.6199 -0.4754 0.4441 -0.1792 3.0831 0.7876 0.6606 -0.9918 -1.5925 -0.8176 0.2824 -1.7595 -1.1118 -0.7342 0.1264 -2.3141 0.1325 0.0073 1.2332 1.0514 2.2524 1.804 -0.9873 2.3363 0.8044 -1.7011 -0.1605 3.2503 3.4482 3.7091 -0.2747 1.1306 0.8781 0.9364 1.0344 -2.6344 -1.3049 -1.982 -0.3708 -0.4473 1.1237 0.1505 -0.0543 -3.2001 -2.312 -2.4392 1.0157 0.3204 -3.2825 -0.8806 -0.1603 -2.3923 1.4004 2.1233 0.9065 0.1525 2.4039 3.1651 2.1021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A50200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.344 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18195807366799336210 10319926 262 17488755471518762238 10622 236 18410002273581583094 10928967 22 18042123151319440514 11112241 14 13470683724400497099 11135926 11 17314534659195582748 12107183 9 18191595146538277392 12788726 201 17914913159850109607 12839892 36 17846228773187023655 13103583 49 18269280071610246240 13140716 1 17414749521021900725 13383661 66 16665174219205852875 13533116 47 18261961854763740816 13726171 33 17344378719724363752 14950920 106 18058996303961155538 15131766 46 11239991226933895195 15250474 111 18339930414875794518 15475509 8 15574995031583122077 16728300 4 18410573955488321275 17780758 139 18198895925637732418 1813 80 18115323159407468548 19246450 95 17834964070502697232 19319366 153 17690839382116827204 20775530 9 17386847197991836850 21033648 29 15984828086541989872 21049683 118 16195406446193515739 21401589 2 14045441333783280346 22182313 1 16628869247210350717 25019877 29 13634308827204080711 2748736 6 11383243312179672962 2838139 119 12031783635662234930 3886686 26 17841442427278033626 46194498 28 14708366645555460038 474113 269 18271232890240384535 484985 159 18191853548744737590 5104073 3 17845666961420995937 56633871 153 18120936110206284682 6058803 2 18338815492763448724 6201460 15 18337101397481778962 6700243 42 13623830318367286770 7970288 3 18188484654535686170 9981440 41 16629681700487631409 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.62 13.33 4.56 2.41 15.36 3.11 -0.21 15.39 -5.49 3.27 -0.27 -0.87 -0.05 -6.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 16 26 27 22 15 12 20 1 21 18 24 19 13 10 17 11 4 25 6 3 8 5 7 9 23 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.08 11 -0.28 14 -0.29 15 0.14 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.53 21 0.42 3 -0.68 41 0.15 42 0.15 43 0.15 5 0.14 56 0.45 59 0.4 6 0.28 7 0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 3 15 20 24 hydrophobe 3 15 22 23 hydrophobe 3 25 26 27 hydrophobe 3 6 12 13 hydrophobe 6 1 4 5 6 9 10 rings 6 4 5 7 8 11 14 rings 6 9 10 16 17 18 19 rings 28 2 2 0 0 0 0 0 1 3