56030403 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 52 53 8 8 8 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 14 23 9 21 9 10 36 13 21 41 7 8 30 31 9 32 33 11 12 13 17 15 34 16 35 18 15 16 37 38 19 39 20 40 20 42 43 22 24 25 26 44 45 27 46 28 47 48 49 50 29 51 29 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 52 53 -1.7212 4.5725 -1.5671 2.3199 -0.0768 2.6067 2.9622 1.4529 3.3948 2.345 1.6927 0.1464 1.1753 -0.6802 0.6261 -0.9202 3.5661 1.2266 3.6175 2.4478 -1.3423 -2.457 -2.969 -3.7356 -2.247 -3.7216 -4.8044 -3.3155 -4.5944 2.3687 3.4832 3.7889 2.1142 2.7054 -0.0521 1.4154 0.819 -1.9188 4.5167 0.3732 -0.0435 4.5678 2.4896 -3.5522 -2.8331 -3.9205 -1.2794 -3.1483 -3.8745 -4.6961 -5.7995 -3.1542 -5.4266 -2.0974 -0.5577 3.1779 0.1257 1.572 -3.0968 -1.8967 -2.8325 -0.6996 1.3033 -2.3215 -3.097 2.0182 -2.3395 -2.075 -2.8506 1.7632 3.1931 2.9383 3.6532 2.1457 1.4378 -1.7434 1.5477 0.6475 -0.8273 0.8673 -0.0328 0.077 -3.9567 -3.3977 -2.1582 -1.6178 -2.115 -3.4977 -0.1651 -1.6762 -3.0953 1.2739 3.8095 0.6907 3.2981 4.5687 -2.6538 -1.2092 2.1522 0.5608 0.0866 -1.3122 -0.5539 0.9508 -0.642 -0.4521 -2.3372 0.9005 -0.4919 0.8691 0.3486 1.1703 2.05 0.2345 1.2177 0.1161 -1.041 0.6457 -0.1411 -1.4943 -1.9054 -0.2187 -0.3766 -0.8911 -1.1268 -1.384 0.161 0.7699 -1.7426 0.2235 1.8999 -2.6839 0.8071 2.4836 1.9372 1.809 0.5815 2.7205 2.6869 -1.377 1.6362 1.2217 -2.8975 0.1309 -0.2229 -1.1312 0.8443 -1.5106 -1.967 -1.5664 -0.7965 -0.6606 2.3851 -2.8724 -3.6537 -2.2698 0.3803 3.3682 2.3921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0356F4C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16081081550397857020 12156800 1 16456917950617940959 12422481 6 17912056393141360754 12788726 201 17771066291614218271 13583140 156 17822567218685624943 13642711 20 16165786556387449149 14464042 87 17844788439130791551 14725015 67 16174249445872719193 14840074 17 18342738468952150537 15274700 242 17756424129833372000 15324884 4 17765993896298197242 16120349 306 18270114754863863745 16752209 62 17843684610533011469 17138139 8 17629467855969307791 21315764 21 17683479087923921229 21860390 5 18188224099658099034 23419403 2 17313098640215406347 23559900 14 18113339699780553952 3298306 158 18337973249961280045 35225 105 17414461650991496771 445580 8 18343304760052557059 463206 1 18271514347836096321 469060 322 17975659888853060858 6287921 2 17272303340431953807 6438718 38 17481458248699083852 6669772 16 18194147259782792460 7064713 232 17631156494991409403 7226269 152 16969973252547285784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 7.89 5.01 2.37 3.62 0.41 0.43 2.55 -2.42 -3.62 1.59 1.93 -1.24 -3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1217.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.3 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 25 71 75 18 55 66 35 61 15 62 27 74 45 33 73 36 22 64 83 9 81 26 20 89 60 29 19 85 54 69 46 40 58 87 37 88 48 3 14 84 68 77 30 39 47 23 53 59 32 67 21 65 82 76 78 8 42 2 34 44 52 80 63 16 24 13 17 90 86 41 56 49 57 11 51 79 5 6 31 4 10 72 50 28 70 38 7 43 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 0.12 11 -0.15 12 -0.15 13 0.12 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.28 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.37 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 6 0.14 7 0.06 8 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 13 17 18 19 20 rings 6 22 24 25 27 28 29 rings 6 8 11 12 14 15 16 rings 29 0 0 0 0 0 0 0 1 6