17036 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 8 8 8 7 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 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 5 13 8 14 8 15 23 24 6 7 8 9 11 10 12 16 25 17 26 18 27 19 28 22 29 30 15 31 32 33 34 20 35 21 36 20 37 21 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 0.5001 -1.6068 -0.3556 -5.2373 0.7704 0.7376 2.1253 -0.4296 0.3094 3.1216 1.1372 2.2944 0.4715 -2.7948 -3.9878 0.2793 4.3562 1.1071 3.529 0.6782 4.5598 0.1856 -5.3706 -6.3803 0.0069 2.9975 1.4831 1.5412 1.4009 -0.3418 -2.7524 -2.8248 -3.9736 -3.8765 -0.0518 5.1613 1.4199 3.693 0.656 5.5226 0.9635 -0.7645 0.1391 -4.6952 -5.2104 -6.3759 -7.3131 -6.4693 -6.2948 0.5382 0.1832 1.6002 0.4404 0.0942 -1.4348 0.6279 0.7356 -2.0447 0.8094 -2.1412 0.9057 1.9501 0.673 -0.0453 -3.4384 1.2961 -3.535 1.3923 -4.1835 1.5875 2.3722 1.8824 -0.2655 -1.4844 0.5665 -1.6573 0.7075 2.4387 2.393 0.4937 1.7504 0.0783 -1.1218 -3.9437 1.4419 -4.1154 1.6049 -5.2687 1.9617 1.9991 1.9506 3.4617 2.4511 2.1762 2.2162 0.054 -0.096 -1.344 1.5844 -0.018 -1.3275 -0.6002 0.2391 0.1858 -0.2323 -0.4624 -0.971 0.6989 1.2968 -1.5691 1.6495 -0.6259 -0.0156 -1.0192 0.2691 1.2484 -1.9988 0.0906 -1.0797 3.0749 -0.3956 -0.0224 -1.8497 1.7495 2.2044 -2.323 1.3498 1.0663 -1.7071 -0.4376 1.0759 -0.1999 -1.9219 0.9834 2.1115 -3.0511 0.0524 -1.415 3.7494 3.4201 3.1617 -1.0421 0.6482 -0.6813 -0.5002 1.0568 -0.1963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000428C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.2613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342171198789234761 10906281 52 17604448335567083989 11421498 54 18342186531427245585 11488393 25 18198082316471124015 12293681 160 18131642196438171656 12592029 89 18113617859342250098 12788726 201 17539985287063718598 12977781 61 17023770951464515202 13083527 12 18044926888025015202 13149001 5 17914338132696857608 13257819 37 18043554860949064398 133893 2 17827665576920701186 14790565 3 18262804085082272453 14943834 7 17625276216479842272 14955137 171 18126552432664912626 15849732 13 17894908538816819980 16945 1 18048323533315537070 17980427 26 17843370059966090445 18222031 100 8574436438746446684 18681886 176 18115589408187551077 19784866 9 18410567362391047659 20197701 30 18409168835382931598 20567600 347 18408327678606647678 20602899 9 18337973250182306484 21054139 6 18339633568659628863 21344244 181 17988100953152810782 21421861 104 18125728876906317465 21521721 280 18269002040754643609 22956985 138 17898278416669653586 23419403 2 14461580044961732216 23559900 14 18047460128988052373 266924 1 17984996894393386944 298252 57 17968381259521559896 3060560 45 18260271862605706788 3633792 109 18338524045658238340 394222 165 18261110742785761730 404807 78 18044658848666563715 4340502 62 18412544327210551671 57359948 33 17677041349419005175 59755656 520 18410006680686741814 70251023 43 17770519550757115679 81228 2 17473239450641873623 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 471.32 9.01 3.96 1.9 16.17 5.72 1.01 -6.43 -3.31 -1.73 0.95 -1.27 -1.19 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 991.49 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 265.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 18 4 3 8 12 27 17 5 13 26 14 22 16 25 10 21 23 20 9 6 15 2 28 7 19 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 -0.15 11 -0.15 12 -0.15 13 0.28 14 0.28 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 23 0.27 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 0.63 6 -0.14 7 -0.14 8 0.66 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 1 4 cation 6 6 9 11 16 18 20 rings 6 7 10 12 17 19 21 rings 24 0 0 0 0 0 0 0 1 1