197690 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 16 8 8 8 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 15 16 16 17 18 18 18 20 20 20 21 22 23 23 23 12 14 7 31 19 20 19 14 17 15 32 33 9 11 24 10 12 13 10 27 28 25 26 12 29 30 14 15 16 17 19 18 34 35 36 21 37 38 22 23 39 40 41 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 7 2 9 11 24 3 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 -3.0226 -4.5798 3.1929 2.8469 -0.4883 0.3986 -4.9878 -2.4493 -4.1177 -2.6329 -4.8997 -3.4888 -1.2272 -1.4195 0.0764 1.0705 0.7349 1.7799 2.4338 4.5546 5.0075 5.3813 5.836 -6.0341 -2.1758 -2.1602 -4.2072 -4.4851 -5.5226 -5.2785 -4.6481 1.3661 -0.2886 2.1888 2.5906 1.3568 5.1597 4.6716 6.7261 6.0871 5.0579 1.7655 -2.5135 0.2664 1.3853 2.527 -0.929 -1.6617 -0.3099 -1.9257 -1.6168 -0.2001 0.3057 0.4384 1.5964 0.2171 1.149 2.2574 3.28 0.9644 0.0191 -1.2344 -2.2636 -3.5168 -1.9031 -2.4206 -1.5907 -2.9741 -1.3087 0.4254 -0.1131 -3.431 -1.2277 -1.6395 3.7179 2.8348 4.0977 0.8553 -0.0449 -3.8937 -3.3742 -4.2834 -1.1468 -1.082 -0.0406 1.9412 -0.89 1.4092 -0.0118 0.2628 1.2274 0.9747 -0.4829 -0.4092 0.1549 -0.5932 0.6487 0.3683 -0.3876 -0.7093 0.8558 0.3258 -0.2761 -0.7695 -1.3699 0.2071 0.3862 1.9607 1.5354 2.0576 0.1685 -1.5081 -0.7672 1.4367 1.5952 0.2069 -1.295 -1.3032 -0.0397 1.4135 -0.8572 -2.4253 -1.3069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003043A00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10730089 88 18334582300097579154 11796584 16 18265607677019546594 12553582 1 17894620483597024529 12633257 1 15985097531383869548 13140716 1 17896593080609115081 13402501 40 18411704262010510702 13955234 65 17916018148268498936 14178000 29 18409731772551768772 14790565 3 17398948280363553381 14866123 147 17981613666939348432 14951699 99 10735290136221139322 15196674 1 17897156039284112017 15475509 8 18262522485783287101 15536298 74 18043806705041637089 17870717 6 18113620062697681967 193927 3 18260831548420802105 20645477 70 17970903595135514137 20871999 31 17967535662139118168 21033650 10 17241331244565265260 21267235 1 18114181990970983563 21279426 13 18114452432013245581 21307412 95 18267300919945552911 21682296 61 18272374139684934047 221490 88 17969506098555623913 22182313 1 18337653292066904728 22393880 68 17894898633905271941 23379529 103 18263370342081234123 23559900 14 18335695070236663201 25122255 55 18271814458602545374 3004659 81 18040437673065869638 335352 9 18187075170833174829 59755656 215 18188202114084838575 59755656 520 18124314896532816001 7808743 9 9510878355120518830 9709674 26 18116147960289100729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.61 12.2 3.54 1.29 9.23 0.25 -0.21 13.27 3.39 2.2 1.32 0.34 0.21 2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 955.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 38 66 59 15 13 26 70 5 50 42 39 63 4 32 51 72 45 25 57 68 52 60 37 43 54 2 27 23 69 49 12 67 28 10 20 71 33 56 7 65 44 48 21 55 61 41 47 34 22 46 30 35 58 9 14 16 53 17 24 62 11 29 36 64 40 18 6 1 3 19 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 0.18 11 0.18 12 -0.14 14 0.3 15 0.1 16 0.09 17 0.17 18 0.14 19 0.63 2 -0.68 20 0.48 21 -0.2 22 -0.2 23 0.2 3 -0.43 31 0.4 32 0.4 33 0.4 4 -0.57 5 -0.57 6 -0.9 7 0.28 8 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 8 12 13 14 rings 6 5 13 14 15 16 17 rings 6 7 8 9 10 11 12 rings 23 1 0 1 0 0 0 0 1 13