53586828 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 50 51 52 53 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 13 20 23 21 24 22 25 7 9 12 10 11 13 8 26 27 10 28 29 11 30 31 32 33 34 35 14 36 37 15 38 39 40 16 41 17 42 18 19 21 43 20 44 22 22 45 46 47 48 49 50 51 52 53 2 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 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 15 13 41 16 42 17 2 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 50 51 52 53 2.0064 -5.1824 -3.392 -5.5497 5.0386 3.0365 5.0475 3.6277 5.1668 3.0332 4.3365 6.0699 1.9678 5.8538 0.7059 -0.4459 -1.7824 -1.9635 -2.8665 -4.1319 -3.2287 -4.313 -4.9113 -2.2323 -5.8909 5.7165 5.4177 3.6481 2.9662 6.215 4.8655 2.0154 3.5998 4.8823 4.1856 7.0783 6.0151 6.2237 4.7998 6.4115 0.7625 -0.4449 -1.1105 -2.6697 -5.858 -4.2206 -4.5721 -2.5453 -1.8353 -1.4742 -6.9033 -5.2041 -5.8751 -2.5023 -1.6902 2.6 1.0217 0.1641 -0.6589 1.3356 1.6915 -1.127 0.7296 -1.3213 0.273 -1.332 1.5043 -0.588 -1.27 -0.6696 0.6966 -1.4677 -0.8997 1.2646 0.4664 -3.076 3.3436 1.5116 1.1835 2.2401 2.6932 1.7587 -1.3312 -1.9074 1.0431 0.7763 -0.9462 -2.395 0.2951 -0.6049 2.4244 1.6365 1.3898 0.4747 -2.3446 1.2867 -2.5232 -3.5515 -3.2352 -3.56 4.386 3.0191 3.3323 1.9223 2.3077 0.701 -0.1817 0.6155 -0.5352 0.1878 0.7506 -1.1537 -0.1324 -0.5997 0.0572 -1.6239 -1.2171 1.7844 -0.5658 2.6479 -0.38 -0.413 -0.2548 -0.4707 0.11 0.2589 -0.3219 0.0429 0.8172 -0.905 1.4826 -0.9894 0.3549 -1.0469 0.2737 -0.1992 0.7685 -1.8736 -2.5617 -2.0909 -1.3809 1.3524 2.4404 2.1872 2.9157 3.5847 -0.1874 -0.5828 -0.7802 0.2675 1.0945 1.6524 -0.105 -1.0263 -1.873 -0.1143 1.4375 1.7868 2.2179 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331AB8C0000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.4683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.531 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186806880609665880 10319926 262 18408321064910899586 11595378 159 17531240608810018180 12107183 9 17466219730360398154 12403259 118 18335420187860438558 12403259 415 18131069342632601990 12596602 18 17458337585341798648 12616971 3 17313394439176906023 12633257 1 17095241419647440802 12925494 130 18049721811306156157 13668630 136 13045948996951046953 13914758 101 16009012991909984599 14251764 18 17748825250728684166 15188451 53 17749380528926834419 17349148 13 17095533910687816791 19377110 9 18113902671435086867 21033648 29 18272643572379825122 21150785 3 15195560213357856413 21792934 111 18189056413561762209 21859007 373 17170381915308668581 22122407 14 16702029651652979145 23559900 14 18267032660562840262 2916195 48 18060413646957360954 34797466 226 15984829276036830068 3680242 22 18408325458561911720 392239 28 18187653522048670041 465052 167 13840263676711355866 5104073 3 18411705365700879843 960060 61 11959735975725238022 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 16.54 2.96 1.51 4.59 0.5 0.81 2.18 8.13 -3.2 -0.13 2.5 0.61 1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 986.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 15 80 20 6 56 29 23 30 5 37 70 77 69 85 67 19 57 31 65 36 59 53 51 39 76 38 58 75 10 18 27 22 49 62 52 16 50 72 61 2 8 13 11 78 64 83 63 24 7 32 73 44 81 82 79 55 1 4 47 43 48 60 66 14 21 84 40 3 86 9 35 42 34 12 54 74 46 71 25 26 17 41 68 45 28 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.62 15 -0.14 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.81 6 -0.66 7 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 17 18 19 20 21 22 rings 7 5 6 7 8 9 10 11 rings 25 0 0 0 1 1 0 0 1 1