23282244 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 16 8 8 8 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 1 1 1 2 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 2 3 4 8 49 6 7 11 8 12 9 13 10 10 17 18 14 24 25 15 26 27 16 28 29 21 30 31 22 32 33 23 34 35 19 36 20 37 20 38 39 40 41 42 43 44 45 46 47 48 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 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 1 1 1 1 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 -3.0536 -3.7064 -3.25 -3.4982 0.9296 -0.4454 1.4329 -1.3224 0.5647 -0.8334 1.8685 -0.965 2.9213 2.2359 -1.1706 3.481 1.0536 -1.7016 0.1765 -1.1985 3.1632 -1.6671 4.9848 1.4694 2.7828 -0.2737 -1.8375 3.4425 3.2119 2.7207 1.3368 -0.2055 -1.8006 3.0059 3.255 2.1111 -2.7715 0.5668 -1.8788 2.6912 4.0978 3.4101 -1.7579 -2.6499 -0.9737 5.2427 5.5031 5.3591 -4.6867 0.2111 -0.968 1.466 0.032 0.7418 0.9573 -0.5593 -0.1276 -1.6632 -1.4442 1.9082 2.3621 -0.7489 2.3663 2.8914 -0.8294 -2.9798 -2.5481 -4.0649 -3.8493 3.5711 4.3285 -1.0534 2.7532 1.6938 3.0389 2.4932 0.0367 -1.6369 1.558 2.6263 2.8897 2.2736 -1.6554 0.0798 -3.2211 -2.4982 -5.0785 -4.6955 4.4204 3.3371 3.8773 4.6984 4.4026 4.9855 -1.9848 -0.2288 -1.1173 -0.9318 -0.1468 0.7705 0.5533 -1.5147 -0.1259 -0.1302 -0.1327 -0.1413 -0.1438 -0.1483 -0.1134 -0.1226 -0.1253 -1.5293 1.301 1.2982 -0.151 -0.1596 -0.162 -0.1664 -1.509 1.3014 1.2978 0.4546 0.4477 -0.6357 -0.7721 -0.6799 -0.6975 -2.0882 -2.0998 1.8244 1.9452 1.8415 1.8661 -0.1288 -0.2922 -0.1693 -0.2027 -1.0048 -0.9893 -2.5304 2.3276 0.8255 0.7663 0.7839 0.798 2.3243 0.8694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0163424400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.1686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18124024904324909350 10967382 1 18267025153202216255 1100329 8 18338229465881674130 11578080 2 16674385979031228021 12788726 201 18343308076036679064 12930653 34 18054502508957851848 13140716 1 18339078301711635746 13583140 156 17313374634761164987 13965767 371 17472132878604964776 14142880 1 18051959338747863672 14178342 30 18051415071786012288 14787075 74 17845631712703453688 14790565 3 18195835022700293081 14955137 171 17831616118047140980 15042514 8 18410004468499925042 16945 1 18410859819583589215 19591789 44 18267038300139313823 20028762 73 18129940212906260839 20510252 161 18129371623190086082 20600515 1 18412820266707562646 20642791 35 17188699078642200583 20739085 24 18118997808561027585 20905425 154 17834964444333169278 21501502 16 18120371218510790630 2334 1 18122342642637742950 23419403 2 14383969019075640959 23558518 356 18126571111266120997 23559900 14 18270976751549429500 238 59 17682633477815158239 25147074 1 18194399128648137014 2748010 2 18266742569928809983 283562 15 18270102510117402259 350125 39 18263644133356034543 352729 6 18411140263757722718 394222 165 17968095377660873848 59554788 191 18188199901712574772 59554788 62 17758112597198602108 90316 7 17681256782072955368 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 459.57 5.86 5.65 1.23 3.11 0.61 -0.01 0.49 0.83 -0.59 0.31 0.64 0.96 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 955.422 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 5 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 11 0.14 12 0.14 13 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 49 0.5 5 -0.14 6 -0.14 7 -0.14 8 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 9 10 17 18 19 20 rings 23 0 0 0 0 0 0 0 1 1