3058746 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 17 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 11 6 9 12 7 11 14 8 9 7 8 25 26 10 15 19 20 13 17 29 16 27 28 30 31 32 18 33 21 34 35 18 36 37 22 38 23 39 40 41 42 24 43 24 44 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 4.5616 2.2913 -2.5709 0.128 -1.9374 -1.2531 -0.4666 -0.8785 -2.9496 0.4302 1.5191 -3.4399 2.0579 -0.8246 -4.3074 3.5838 -4.7171 -5.1534 1.3691 0.7764 4.0962 2.6453 2.0526 2.987 -1.0841 0.3059 1.644 1.7231 -3.0882 -0.3376 -1.5428 -1.3132 -4.6443 3.9298 4.0183 -5.4368 -6.19 1.1197 0.06 5.1892 3.7971 3.7066 3.3635 2.305 -3.5852 1.3619 0.1443 1.9354 -1.7247 -0.0452 0.8919 -1.1842 -0.914 -1.7629 2.0817 1.1529 3.2021 2.7621 -0.9427 3.2883 1.1187 0.0301 -1.3978 -2.6951 4.3928 -1.961 -3.2583 -2.8911 1.3713 0.3358 4.1529 3.0258 1.9248 3.5997 3.1967 2.178 -1.7497 3.4725 2.332 1.8699 0.0247 -0.6727 -2.9922 4.4368 4.216 5.368 -1.6646 -3.9816 0.0431 -1.1922 -0.2688 -0.5838 0.7841 -0.5452 -1.41 0.0994 0.5529 0.0867 -0.5537 -0.6758 0.3263 0.1538 0.9876 0.2989 -0.2625 0.5974 1.055 -0.8952 1.2092 1.0416 -0.9084 0.0599 -2.1768 -1.9518 -0.0281 1.355 -1.3455 0.6547 -0.5439 0.9361 1.6285 -0.7252 0.6141 -0.5643 0.9166 1.8265 -1.6578 1.1734 2.2473 0.9002 1.8017 -1.6795 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002EAC3A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.3422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17833838170590637377 11763715 3 16987695958262344649 12156800 1 16126428627295830832 12236239 1 14691419760535292339 12293681 160 17036672371891823365 12422481 6 18116125897063610080 12741549 16 17914319187411323994 12788726 201 17471286254297642168 12839892 36 17831021586982875851 13140716 1 18264767838866547514 13540713 4 18186238429736451237 138480 1 18338517430870291636 14363568 33 18411706474187005002 14466204 15 18193554695481849305 14955137 171 18340208466763784686 15230672 131 18120095237984642660 15420108 30 18197208359318639714 15927050 60 18197499743349463614 17357779 13 18051961533518109847 20028762 73 17332823045869054183 20510252 161 17612310753737549991 20600515 1 17830749650685119519 20691752 17 16371011806460841927 20905425 154 18335152989508085231 21033648 29 17557400112581313715 212916 134 17983289619086857432 21304253 13 18124316008443308601 22182313 1 17676758817447686053 2297311 6 18048045068874336246 23352939 185 18269845216075879362 23402539 116 18119805811915587119 23419403 2 17969202487058779927 23557571 272 17906454320988627190 23558518 356 15600027264836145901 23559900 14 18337667504171553659 23728640 28 17471852984133553016 3411729 13 18261391191233873593 5104073 3 18335154085721596321 532947 4 18341053012131939828 5385378 56 18339372966981318457 58807428 26 18049166858174839713 5895379 119 17199412299463827345 6287921 2 18201144486814026162 69474 34 18336542703407112627 7364860 26 18410018740638592215 81228 2 17616544955988999459 9862522 239 17972859621747194773 9981440 41 18122062267573281961 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 474.97 8.6 5.56 1.13 5.73 3.77 0.03 -0.41 -2 -10.59 -0.73 -0.15 0.04 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1011.326 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 51 41 63 5 2 38 49 6 52 23 14 20 42 46 8 37 35 40 3 32 30 16 45 13 28 36 48 4 39 55 31 17 26 44 56 58 29 53 62 43 60 47 34 22 57 15 54 19 25 59 33 11 12 7 21 50 10 24 27 9 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.05 11 0.57 12 -0.18 13 0.06 14 0.3 15 -0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.18 29 0.15 3 0.33 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 43 0.15 44 0.15 5 -0.57 6 -0.33 7 0.48 8 0.17 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 21 hydrophobe 3 3 5 9 cation 5 3 5 6 8 9 rings 6 10 19 20 22 23 24 rings 6 3 9 12 15 17 18 rings 24 0 0 0 0 0 0 0 1 1