53001 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 7 8 17 29 17 6 9 10 10 16 7 18 19 20 21 11 12 16 22 23 14 24 15 25 14 15 17 26 27 28 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 0.8722 -4.6632 -5.088 3.4369 4.0392 3.08 1.5853 -0.3871 3.4901 3.7697 -1.1632 -0.9026 -2.97 -2.4546 -2.1939 3.8662 -4.3169 3.4178 3.6519 1.3784 1.2949 3.2667 3.8008 -0.8111 -0.3017 -3.0458 -2.5557 4.021 -5.5727 -1.1528 1.6891 -0.0337 -0.2211 1.6494 -1.6282 -1.8734 -0.7403 0.7039 0.3748 -1.4791 0.4202 0.1033 -1.0573 0.8421 1.8611 0.5421 -1.9183 -2.2029 -2.9433 -1.5551 0.4825 -0.1512 -2.4032 0.9993 -1.6503 1.7513 2.8359 1.9769 -0.9094 -0.2836 1.1368 0.1061 1.1023 -0.0616 0.0947 -0.5995 -0.8831 1.2779 0.2936 -1.1765 0.0328 0.6098 -0.8603 -0.2426 0.3624 -1.0634 0.675 -0.0216 1.1047 -1.9174 2.2223 0.7423 -1.8725 1.3029 -1.3322 -0.6817 -0.0542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000CF0900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.0527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17346314946720015688 11132069 177 18186236247054489863 122479 349 18410854377854802254 12363563 72 8214155083317827474 12633257 1 17386277796559628416 12670543 26 10519711038809116051 13237642 15 18260838102762487427 13675066 3 17822300046118899527 1420 369 12901542438198904240 14251764 38 18126566717557567809 14787075 74 18342457075896531123 14848160 33 7925918075578511248 15239154 128 18272371958046762633 15342168 16 18341050812813311156 1798214 20 9151178649163073312 1798214 55 18343016731346220672 18186145 218 18343300349432543006 193927 3 11602812467834695160 22646028 28 12035442831274945600 22854114 59 18409168800817315431 22959321 60 18409171042732455651 23559900 14 17968668098712288254 32948 21 12175631646143058051 33382 64 10881988051092690101 4072396 5 16153704289724181555 4463277 69 10953456319249801458 449060 50 18412268328723448451 449060 62 18413110558867166134 474 4 18411982468342282162 49207404 50 18260553337513871194 4990 188 11167934741213248167 5104073 3 18188778241113625067 5374978 207 17603587421718867023 573450 72 14490471959312603301 7808743 9 18048600610457129516 8988823 20 14562816619952856575 90316 7 16732978708930184453 94968 8 8646772214201371832 960060 61 10879991380477344552 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 322.28 10.16 1.89 1.1 3.23 0.09 0.08 -4.79 2.97 -1.14 -0.01 -0.28 -0.17 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 687.185 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 64 8 42 90 70 83 91 38 62 3 60 68 9 46 29 22 32 92 5 26 61 52 4 35 54 7 82 16 43 14 19 56 80 33 17 57 12 47 25 63 27 37 78 13 87 65 67 36 77 58 48 40 18 73 53 30 21 6 28 11 71 86 20 10 69 31 74 34 89 59 45 39 76 51 23 72 15 49 2 41 85 81 55 44 75 84 24 79 88 66 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.04 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.08 17 0.63 2 -0.65 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.57 4 0.05 5 -0.57 6 0.26 7 0.28 8 0.08 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 3 4 5 10 cation 5 4 5 9 10 16 rings 6 8 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 1