69434366 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 17 16 9 8 8 8 7 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 2 2 2 2 3 6 7 7 8 8 8 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 13 4 5 7 10 19 9 9 23 9 13 14 12 24 12 15 16 25 17 18 26 20 27 21 28 19 29 19 30 22 31 22 32 33 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 10 2 24 12 11 25 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 1.1263 -0.6625 5.8863 -0.4005 -0.9809 0.8218 0.7263 2.4824 1.2823 -1.9216 -3.2575 -2.2334 2.5024 3.6124 -3.102 -4.3951 3.6521 4.7622 4.782 -4.0841 -5.3772 -5.2217 1.1327 -2.4155 -1.6805 3.6154 -2.2205 -4.5556 3.6846 5.6425 -3.9629 -6.2649 -5.9867 2.1205 -2.7257 1.975 -3.6424 -3.2646 -0.9263 -1.7174 -0.1409 -0.944 -1.6541 0.3662 -0.6376 1.248 -0.815 1.6574 0.0377 1.9627 -0.1003 1.2886 2.6202 1.0003 2.2917 -1.6332 -1.8174 -0.5135 -1.8975 1.9315 -0.9623 3.0452 -0.6247 3.6257 0.744 3.041 1.0056 -0.2569 -0.6878 0.8429 -1.5711 1.7867 -0.4161 0.3062 0.6525 0.2232 -0.3652 -0.6081 0.4336 -0.1572 -0.8693 0.372 0.0978 -0.4929 -0.3654 -0.6364 0.605 0.1008 -1.3568 1.1734 -1.5373 -0.2575 -1.4442 0.7664 0.1916 -0.8526 -1.0285 1.176 0.2817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04237BFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.466 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 9151164338142074344 10681291 71 18411139121581031121 11014199 57 17615691069045441398 12107183 9 18262224522791221874 12363563 72 9583231790563307325 12769317 202 18268984294081229225 12788726 201 18120638391442110699 13402501 40 18410013213237553005 13944108 23 17836083369018749433 14251757 5 18341899644469975128 14251764 38 17836353114661152456 14251764 75 18410864226537098281 14341114 328 15864365639631194045 1454969 45 18412822522024731951 14790565 3 18411423868985867401 151778 21 18337665304931903155 17834072 32 18410573980925088253 18785283 64 18118962499139339659 21033648 29 18412257363329479745 21756936 100 18261390100264636130 21864079 5 18337660945677117949 221357 26 18200027494394964223 22182937 141 18339363079860938883 23402655 69 18411419557571243140 23558518 356 17755578596584931608 23559900 14 17759799244357691603 2637199 183 18410292484568642595 350125 39 18340770446528941387 474 4 18269270175968685731 5048184 11 18412818076015908773 5252454 2 18336816541979411213 5283173 99 18196369441407513280 59755656 520 17167863088930615882 7399639 24 17051036898666013578 7808743 9 18336545005477772249 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.61 11.79 3.66 1.06 0.08 2.27 0.1 -10.52 -1.42 1.08 -0.34 0.05 0.24 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 76 77 88 48 47 96 17 55 30 74 45 94 58 62 91 54 97 39 57 67 95 21 65 79 42 12 9 19 90 44 72 56 28 83 84 38 66 80 82 75 59 50 37 40 4 78 22 53 43 20 46 3 31 68 52 73 51 41 85 49 64 6 26 13 93 60 24 69 34 18 35 87 81 92 63 10 86 23 11 32 25 89 61 36 70 71 15 27 16 33 7 8 5 14 29 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.17 11 0.03 12 -0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.79 8 0.09 9 0.72 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 15 16 20 21 22 rings 6 8 13 14 17 18 19 rings 22 0 0 0 1 0 1 0 1 2