46045391 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 7 14 34 10 11 37 16 24 6 8 9 11 26 27 12 13 12 28 13 29 15 30 31 32 33 16 35 36 17 18 19 20 38 21 39 23 40 22 41 22 42 43 25 44 25 45 46 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -3.2749 3.042 -4.2484 5.9866 -0.836 -2.2131 1.7398 -0.3517 -0.0323 -5.3722 -3.283 0.9362 1.2556 3.6004 -5.0639 5.0159 -4.5239 -5.3171 5.2563 -4.2372 -5.0303 -4.4904 6.578 7.259 7.6044 -2.2588 -2.4503 -0.97 -0.3984 -6.2135 -5.6721 1.2715 1.8717 3.589 3.5981 3.0073 -4.1663 -4.3244 -5.7357 4.4482 -3.8174 -5.2268 -4.2671 6.8079 8.0223 8.642 1.8154 0.6466 1.4305 -0.1822 2.1807 2.7252 1.1619 1.2103 2.6415 0.6589 1.9496 0.7009 2.1323 -0.3489 -0.8096 -0.684 -1.3687 -1.6148 -1.473 -2.7331 -2.979 -3.5381 -1.7662 -0.488 -1.2682 3.7632 2.7822 0.8416 3.3958 0.851 1.021 -0.0546 2.4994 1.0133 0.0039 -1.272 1.5701 -0.7548 -1.1908 -1.8568 -3.1686 -3.6059 -4.6003 -2.3815 -0.0754 -1.4839 -1.5175 -0.2159 0.5545 1.0699 0.283 0.4593 -0.048 1.1602 -0.7598 0.078 -0.2967 0.9948 -0.9253 0.6459 0.0259 0.274 -1.1324 1.1363 -0.8392 -1.1802 1.0887 -0.0696 -1.1559 0.7308 -0.3609 0.1044 1.5289 1.9745 -1.4512 0.7536 -0.9126 1.6988 -1.7422 -0.9874 1.6853 0.616 1.5571 -2.0063 2.0452 -1.4528 -2.0822 1.9535 -0.1067 -2.0205 1.3823 -0.5888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BE98CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1754 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18408884061597089421 10319688 45 18336546023523029061 10391435 84 18339348738938679328 11315621 136 18187649162261076062 11393246 34 18201996642812034511 11477941 20 16732702727185218164 117089 54 18118974826228547779 12422481 6 17632580461085766062 12522641 68 16957862720093043244 12643181 29 18408881815956668189 12760667 363 18342453768766250047 13257819 101 12179846091344733392 13690498 29 17749106673797087837 13782708 43 18271803485345764714 13878862 14 14851899084364373126 14211702 104 18412267255028915462 14251751 18 18342460360844736470 14251764 75 11206236821768380335 14279260 333 18187078438781743130 14461889 52 18201707450327647986 14950920 106 16128369454207842643 15183329 4 17312820489743947218 15352257 5 18201439138956401942 15510800 12 18341045311466958031 15728490 51 18411138065673230092 17627616 140 18042399123794283291 17780758 139 17917714587240762817 20281389 69 8718822098525304572 20621476 21 18273218577868934230 21054139 6 18040715845017525306 21307412 95 18336252536513880231 21424621 283 10087634897674479820 21623969 137 17275104999228133966 229767 44 17917429868968216671 23379529 103 18263928915879315899 23428019 142 17530968011778889075 249057 3 18260545590026515357 25122255 55 18272658926223360918 2838139 119 10665230367077778818 397830 11 18130493224272976768 4073 2 18201720592431512552 445580 160 18412546483294904519 4625314 4 18339361869302841964 54039377 194 18187938295829341571 6431902 208 18411696608141217607 8863177 126 18272647969993800040 999808 66 18131351886845302974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 19.93 3.82 1.24 27.86 0.9 0.08 17.57 -0.22 -5.94 0.52 -0.26 0.19 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.1 Conformer RMSD 7 2010.05.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 81 34 51 37 12 57 29 23 15 3 16 26 40 17 60 4 28 39 68 54 76 58 14 20 21 35 48 82 55 79 66 67 30 2 69 64 41 27 50 78 77 52 43 33 65 42 6 13 18 47 74 71 49 56 36 80 70 63 73 10 32 19 25 31 62 61 59 22 9 11 53 75 46 44 7 45 5 72 38 24 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.57 10 0.44 11 0.57 12 -0.15 13 -0.15 14 0.51 15 -0.14 16 0.17 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 28 0.15 29 0.15 3 -0.73 32 0.15 33 0.15 34 0.4 37 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.14 6 0.2 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 15 17 18 20 21 22 rings 6 4 16 19 23 24 25 rings 6 5 7 8 9 12 13 rings 25 0 0 0 0 0 0 0 1 2