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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 -7.0387 2.4444 -2.5693 1.3079 -3.0811 -5.5389 7.307 -6.8261 -7.3657 -8.0479 -0.8346 -0.0195 1.403 2.2343 -2.0317 -0.0905 0.0156 -1.4927 1.4156 3.6805 2.1658 -1.3117 3.5532 4.3282 -3.2047 -1.4627 3.6958 4.5035 5.4889 -4.526 5.6586 6.2395 -0.5444 1.2632 0.0591 0.6755 0.1463 -0.5334 -2.1098 1.9351 1.594 2.271 -1.8683 -0.482 -1.9536 3.4737 4.0657 -0.8547 -1.0438 -2.4746 2.9684 4.6822 3.4906 -2.6416 4.1371 0.8324 5.9126 -4.4251 -4.8076 6.1992 -7.6142 -8.267 -0.4313 0.7883 0.2171 -2.6102 0.6577 -0.0203 1.0244 -1.819 0.6312 -0.48 -0.3579 0.5354 0.003 -0.3791 0.5731 1.9234 -0.7252 2.026 -1.2863 -0.9043 1.0037 -1.6478 0.4996 0.1416 0.4471 2.7849 -2.2589 -1.1125 0.7575 0.0499 -0.501 0.4697 0.6069 -0.9104 2.7182 2.0575 0.1603 -1.4572 2.6223 -1.351 1.196 1.9669 -1.4511 -2.2852 -2.2394 -0.3741 1.2745 2.2689 3.7871 2.8992 -2.3009 -2.4553 -3.1042 -0.7509 -1.8362 -3.1395 1.5011 -0.9385 0.8004 -0.7083 -2.3088 0.6487 0.2746 -0.885 -1.831 -0.6308 1.5813 0.7337 -0.6393 -0.528 -0.8998 1.3843 -0.1765 0.7802 1.0851 -0.1788 -0.567 0.1244 -1.4273 -0.5001 -1.1285 0.1964 1.9755 0.5248 2.3536 1.1115 0.3757 -1.8243 0.9421 -1.0677 0.8374 -0.2474 -1.3473 -0.4018 1.7434 1.6777 0.8639 -0.6432 -2.0608 -2.0338 0.186 -2.0913 2.8916 1.4606 1.4453 0.8363 -0.1369 3.0104 2.9366 -2.5738 -1.684 -2.2265 1.758 1.3833 0.2763 -1.881 -1.7926 -1.2933 1.5041 -0.7033 -0.9915 -2.2635 -0.846 -1.2865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269841000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.27 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272936038061840502 10674148 151 16200156491661085810 11578080 2 18053389799160059709 11796584 16 16660369186289127339 11963148 33 18335695066222238835 12107698 1 17676205784025670556 12166972 35 15195565714636190994 12236239 1 14836117775730406345 12403259 415 18131339792054178728 12516196 113 18186803578307115049 12596602 18 16917348156466905707 12788726 201 17531245020073942049 13224815 77 18201430342857689076 13383665 225 18191042122101426821 13533116 47 18262796268320875946 13617811 41 18040716969597473261 13782708 43 18269839718249078887 13914758 101 11963380847543142516 14341114 176 17132113554447435321 14617045 38 18272933825716073410 14955137 171 18131351955385821425 15119646 104 14418128509120242441 15131766 46 15193566897001999464 15142383 8 13110964223777411490 15183329 4 15482672372803300449 15238133 3 10807933786360470466 15301273 46 18343866598242613745 15788980 27 12607395603453719324 15849732 13 18272652363887898757 17492 89 18044932364398695322 18222031 100 18260264162156690449 18335252 98 18113903753539900931 18608769 82 18201155537485544142 20105231 36 16988573419648745775 20157964 124 13912323477971895248 20511986 3 14851601124042007481 21033648 29 18200578229952435096 21267235 1 16773802493263791168 21521721 280 17917992806167954658 221357 26 17203609272701124920 23559900 14 18335984267464234953 3009799 131 14923943461901265591 335352 9 16845573132548242268 34797466 226 18260837003467131140 350125 39 17847061094756597823 3633792 109 15285627764571374889 4325135 7 17894914035736707196 4340502 62 17489587879146198023 5104073 3 18198334066009775680 54039377 194 17202776874254714614 58260988 393 17603862278494418340 59755656 215 18201718431709690647 633830 44 16701722913879177040 9962374 69 18042972159443517371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 17.12 1.96 1.7 20.64 0.08 -0.3 -2.2 -0.71 0.01 0.54 -0.77 0.33 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 12 4 24 6 11 8 14 5 17 10 19 9 21 20 13 22 3 23 26 25 18 7 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 8 0 0 0 0 0 1 6