70660576 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 29 29 29 28 51 28 4 7 12 30 5 6 9 10 8 31 32 10 13 11 33 34 11 14 35 15 16 17 18 19 20 36 21 37 22 38 23 39 25 40 26 41 21 42 43 24 28 24 44 45 27 46 27 47 29 48 49 50 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 3 4 7 12 30 3 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 0.3954 1.7043 0.1267 -1.373 -1.7885 -2.2649 0.482 -3.7171 -3.2054 -0.6444 -4.1502 0.8231 1.8395 -3.6431 -5.5102 0.6873 1.601 2.2024 2.7629 -4.9993 -5.9306 1.3291 2.2426 2.1069 3.4888 4.0494 4.4123 1.1849 5.7881 0.3309 -2.2243 -1.913 -3.8368 -4.3766 -0.7168 -2.9414 -6.2489 0.0779 1.716 1.5087 2.5075 -5.3291 -6.9855 2.8481 2.6147 3.7602 4.7588 5.8181 6.5171 6.1072 0.3045 -3.0288 -4.7988 0.1498 0.0658 0.9311 -0.8507 1.241 -0.3512 0.9923 1.657 0.3295 -1.1774 1.7713 1.6696 0.3747 -1.8241 -1.749 2.3038 1.7428 1.6956 1.0501 -3.0426 -2.9676 -3.6143 2.8074 2.2464 2.7788 -3.7192 3.3165 0.5091 -1.8449 -0.9594 0.3745 -1.1987 2.4396 2.1804 -0.1128 -1.3643 -1.2567 2.3298 1.3471 2.2224 1.0779 -3.4126 -4.5631 3.2189 2.2225 4.3798 2.784 3.1989 -3.4933 -2.5767 -2.0104 1.2612 1.0935 0.152 1.8586 0.2582 1.8788 -0.2161 -0.3537 0.5983 1.0202 0.0553 -1.3615 0.2627 -0.2082 2.0271 -1.1819 1.1003 -1.6916 -0.8818 -0.4294 1.8058 0.5775 -1.3741 0.9082 -0.329 -1.7089 -0.5343 2.2788 1.3968 2.8907 2.694 2.1014 -1.0935 -2.0157 0.8938 -0.9811 2.9889 -2.0183 2.0791 -2.5826 -1.1389 2.59 0.4252 -2.3427 1.7312 -0.2763 0.0859 -1.5755 -3.436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043631E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18052259793892307479 10369192 42 18041847336376234213 10721379 63 18127706932268024437 10764073 3 16951384577959275536 11421498 54 17846230946598815729 11477941 20 17263035475576022038 11488393 25 18339092483941644882 11513181 2 18264197037934910765 11524674 6 18339643464222067284 11578080 2 17313679130857261599 11763715 3 16844162334095784811 11991303 11 18121511403937562588 12156800 1 16843293917705275110 12160290 23 17619366723790424120 12363563 72 17978229349128001715 12788726 201 9076351307830129100 13383661 66 17126490841452986111 133893 2 18192732067204263488 13540713 4 17894920590437206033 13681431 1 18124041126346703962 13911987 19 18268998750773187009 14950920 106 9582671109070330037 15439362 3 18260822666344460032 15475509 8 17332523472189918669 15664445 248 17977381633936318955 15815584 197 17822024102527368721 1813 80 17910391689222730607 18915476 22 18412272718200935801 20197701 30 18336832008467932480 20554085 129 18268974535731709784 20600515 1 17472684837499516744 21033648 29 12108611022447004581 21133665 82 18334867143410344404 21304303 282 17764561589530326362 21344244 246 18271533001000765950 22182313 1 17749689419438983537 23419403 2 17534034412379974518 23559900 14 18041833991996539969 24893989 43 16243987237653627524 27425 322 17771894189331769397 3298306 158 18261397783971729908 3388396 114 15955846467673714596 3411729 13 18187077343364115417 376196 1 18114736144130360641 38695281 34 18411698824512660076 4017518 198 18343023320627913062 4093350 32 18342454795369240497 44802255 64 17827383247651973340 46194498 28 18265041450111509037 5080951 261 17627512971576821464 5081480 168 17973181542821243837 5265222 85 17826246356845186020 59755656 215 18113615655755592996 59755656 520 17986404479883383244 6669772 16 18342185496550708190 81228 2 17186998138390495936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 10.18 5.29 2.05 8.13 5.68 -0.48 -11.56 -1.51 -8.11 -2.96 0.12 1.78 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 6 11 8 7 3 5 14 12 13 10 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.65 10 -0.15 11 -0.14 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.63 29 0.14 3 0.42 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.03 51 0.5 6 0.14 7 -0.17 8 0.14 9 0.03 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 8 1 1 acceptor 1 2 acceptor 3 1 2 28 anion 5 3 4 5 7 10 rings 6 12 16 17 22 23 24 rings 6 13 18 19 25 26 27 rings 6 4 5 6 8 9 11 rings 6 9 11 14 15 20 21 rings 29 1 0 1 0 0 0 0 1 1