54721225 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 17 17 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 18 19 19 19 21 22 22 23 23 23 18 18 12 20 15 36 17 38 20 21 11 21 31 22 42 43 11 13 14 24 12 25 18 19 15 26 27 17 20 16 28 17 29 30 32 33 34 35 22 23 37 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 14 13 24 2 1 11 8 12 10 25 2 1 12 3 11 18 19 1 1 15 4 13 16 28 1 1 22 9 23 21 37 2 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 3.454 2.8354 0.1816 -3.3818 -3.5171 -1.7625 2.36 0.9865 3.557 -0.9842 0.5374 0.951 -1.4454 -1.7101 -2.9681 -3.5321 -2.8611 2.4297 0.7245 -1.1259 1.87 2.1851 1.2159 -1.2578 0.993 -1.062 -1.0472 -3.3645 -4.6071 -3.4499 0.6307 2.6463 0.9778 1.251 -0.3395 -4.3542 2.1105 -2.9926 0.1848 1.4359 1.2591 4.2029 3.7863 1.1594 3.4853 2.2316 -2.6903 0.7559 2.6777 -1.9787 -0.6654 -2.9738 0.1497 0.2316 1.6869 -1.2841 0.7638 -1.3611 -0.9637 0.2375 1.7943 2.6094 1.9653 -1.7057 -2.4806 -3.6449 0.7499 -0.0935 -2.0102 -1.6023 -0.7038 -0.7712 -1.8062 -0.5151 1.2419 3.6569 2.2748 2.658 -2.702 -1.8172 1.465 -3.2818 -4.2193 -4.327 -2.1853 -3.5057 1.372 -0.2684 -0.6273 1.5866 -1.7892 -1.6488 1.0493 -0.2802 -1.2272 0.9571 0.7677 0.4782 1.2786 -0.217 1.2911 -0.0724 -0.6886 0.0726 1.6886 -0.8793 -0.0445 -1.3179 -1.4811 1.8349 1.7111 0.5505 2.2503 2.0746 0.0353 -0.7719 -1.2198 -0.8462 1.5022 2.5874 1.9456 1.5832 -2.1871 -2.1905 -1.5553 -2.3873 -0.624 -1.2057 -2.066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342FAC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.2411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17409666770776677339 10906281 52 18195521498418630720 12035759 4 15813682933831565133 12173636 292 16680381100915272294 12553582 1 18051702035752234018 12715332 25 17981893252721259696 12788726 201 17187004190258222586 13140716 1 18260830388985432331 13149001 5 18119238472336264637 13681431 1 18342175518887952928 15309172 13 17981046628145386632 16945 1 18058170711755760169 18915476 22 18341335590846706063 18981168 100 10881984782073386534 19591789 44 17981610682332495342 20600515 1 17613397127191938248 20645477 70 18340760516369608215 20905425 154 18260536844855077768 21285901 2 18260818303095115485 22182313 1 18259704527881039859 22802520 49 18335421240465107273 23114952 82 18409450267125158797 23557571 272 18113902679987785875 23558518 356 18264474106106532317 23559900 14 18187629290043568408 238 59 18195782228344345997 2748010 2 18260547848825222291 3060560 45 17978523257612462804 394222 165 11445666022918663109 465052 167 17174340500713570923 495365 180 17984392369447041609 59554788 248 18194955473210323674 633830 44 17200532984721229361 81228 2 17694218863979594944 84936 31 18059856177287114174 9709674 26 18335691728736022845 9925002 15 14157737333402308844 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.76 5.77 4.46 1.69 2.12 3.01 0.01 0.06 0.72 -3.76 -2.02 0.59 0.09 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 13 12 8 7 14 11 2 10 4 3 6 9 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.29 10 0.14 11 0.3 12 0.28 14 -0.12 15 0.28 16 0.14 17 -0.06 18 0.58 2 -0.29 20 0.71 21 0.57 22 0.33 3 -0.43 31 0.37 36 0.4 38 0.45 4 -0.68 42 0.36 43 0.36 5 -0.53 6 -0.57 7 -0.57 8 -0.73 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 13 14 15 16 17 rings 6 3 10 11 12 14 20 rings 23 5 5 0 0 0 0 0 1 10