60190924 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 54 55 56 57 58 8 8 8 8 8 7 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 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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 30 30 31 31 32 33 33 10 14 8 20 19 27 33 29 33 9 11 15 16 19 47 17 10 12 34 11 35 36 37 13 38 39 14 40 41 16 42 17 43 44 45 46 18 20 48 21 22 23 24 25 26 27 49 28 50 30 51 31 52 29 29 53 32 54 32 55 56 57 58 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 6 12 10 34 2 1 10 1 11 9 35 2 1 14 1 13 16 42 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 54 55 56 57 58 -3.0307 3.9111 -3.6861 -2.0825 -0.4185 -0.3625 -3.9785 2.9739 -1.4696 -2.0998 -0.6525 -2.2661 -3.0775 -3.9092 0.9005 -4.7771 2.0804 2.3986 -3.4892 3.5577 -2.6551 4.4354 -2.8416 -1.6844 4.1557 5.5687 -2.0434 -0.8891 -1.0933 5.0093 6.4225 6.1427 -1.0499 -1.1859 -2.5195 -0.5512 -0.1282 -1.6083 -2.9626 -3.7256 -2.3772 -4.5488 0.9947 0.97 -5.4711 -5.3627 -3.7299 1.8577 -3.596 -1.5338 3.2804 5.8207 -0.1387 4.7917 7.3052 6.8074 -0.2847 -1.4921 2.3996 2.2164 -0.1921 -4.684 -5.2349 3.0173 -0.046 3.2394 3.9709 3.5046 3.1124 3.6778 2.3874 2.3902 3.6898 1.1445 2.8214 1.5545 -0.6284 1.2189 -1.8454 0.0851 -2.6594 -2.167 -0.9927 0.0602 -3.7788 -3.3063 -4.0935 -2.0956 -1.0425 -2.1204 -5.6034 5.0343 4.314 2.1651 3.8913 3.6312 4.5068 2.2836 1.5432 3.28 4.6615 3.9051 1.0832 1.17 -0.4254 0.9789 -2.4668 -1.5318 -1.0027 0.8802 -3.5572 -2.9351 -1.0624 -2.9791 -5.6445 -6.6 0.7285 0.7746 1.9955 -1.5623 0.0915 -0.2907 -0.3016 0.6965 -0.5442 0.7909 1.1588 -1.806 -1.6841 -0.3981 -0.5519 -0.2995 -0.2046 -0.7238 0.8644 -0.0757 0.6909 -0.1039 -0.4288 1.6558 -0.9439 0.7087 -0.5468 1.5122 0.3977 -0.9713 0.6813 -0.1587 -1.1515 -0.5155 1.3974 1.6984 1.728 -2.6817 -1.9849 -2.5617 -1.6867 -0.353 -0.0453 -1.6271 -1.144 0.6263 -1.2087 -1.4608 -1.1829 2.5254 -1.5882 1.3764 2.2533 -1.6251 1.3139 -0.1799 -1.9352 -1.0387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18337092532546986842 10305334 12 17770224847413424065 10462674 296 17907579482408956158 10928967 22 17761519253313988709 11200772 71 18043277741712406596 11285246 1 18122589912784942677 11374522 175 17187271908418846351 11763389 116 18123754149945070958 11828042 200 17469901334547760556 12712778 12 18334009467830299120 12717326 68 17692786591677276010 14251757 5 18263102001462076926 14659021 117 18267283486863364144 14725015 67 18412260610741330669 152267 14 18267867379309552774 15297060 5 18054785092194757792 15320291 9 18195529427092062082 15320294 125 17750785555090868658 15320467 1 18339079281328234310 15399243 27 18200876291655130318 15927050 60 17834954170998997445 16628084 112 18193277623458208671 16719943 64 18263645078327746490 17627616 140 17686057193366836434 19315092 285 16117414148039705339 20764821 26 17907322973665050438 20775438 99 17191464277925346239 20775530 9 17399524914541066169 21344244 181 18266155349911972925 229767 44 18340780268391212483 238918 7 18199191694054951894 3383291 50 18411975837097666307 3882209 13 17692778864714949502 437795 96 18340762732688718898 5080951 261 17823675522681155168 5085150 59 18120075213654170272 5309563 4 16969707174547523263 54324442 115 18411703145408359814 56633871 153 18266467692543728819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.83 11.69 8.59 1.45 19.36 7.95 -0.04 -0.3 -0.14 -5.9 1.98 -0.95 0.28 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 82 25 109 4 27 112 65 117 128 51 100 14 108 95 63 53 119 22 7 42 91 83 86 104 43 101 105 73 48 38 113 44 115 74 20 103 107 72 16 3 50 114 46 116 45 57 111 35 12 49 99 62 70 93 90 24 19 71 84 33 87 56 61 30 41 32 39 69 130 34 60 67 13 127 15 55 66 37 123 54 75 47 126 26 102 28 89 80 21 59 106 124 64 98 76 88 10 78 77 68 85 79 81 18 23 11 5 92 40 129 118 2 125 94 120 122 97 96 110 36 121 6 58 31 52 17 29 8 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.54 10 0.26 11 0.21 14 0.28 15 0.45 16 0.3 17 0.11 18 -0.15 19 0.54 2 -0.02 20 0.09 21 0.09 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.56 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.69 7 -0.73 8 -0.41 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 4 6 9 10 11 rings 5 2 8 17 18 20 rings 5 4 5 27 29 33 rings 6 1 9 10 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 2