65373 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 8 8 8 8 8 8 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 11 41 12 42 19 25 20 26 23 45 24 46 8 9 11 27 10 12 28 13 29 30 14 31 32 33 34 35 36 15 17 16 18 19 37 20 38 21 39 22 40 23 24 23 43 24 44 47 48 49 50 51 52 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 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 7 8 9 11 27 1 1 8 7 10 12 28 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 50 51 52 0.3516 -0.3512 6.0417 -6.0418 7.0772 -7.0773 0.763 -0.7627 1.5134 -1.5135 1.0316 -1.0312 3.0033 -3.0034 3.8402 -3.8403 3.504 -3.504 5.2159 -5.2161 4.8797 -4.8798 5.7357 -5.7357 6.3211 -6.3213 1.1788 -1.182 1.3233 1.1258 -1.1246 -1.3233 2.0946 0.739 -2.0946 -0.713 3.4409 -3.4412 2.845 -2.8454 -0.5768 -0.6754 5.2781 -5.2711 7.5225 -7.2524 6.7844 5.4032 7.0186 -5.3999 -6.995 -6.8132 2.2326 -2.2333 1.3714 -1.3712 -0.9775 0.9776 0.172 -0.1722 -0.426 0.4259 1.6856 -1.6858 -0.5703 0.5703 0.4767 -0.4767 -1.747 1.7471 0.3435 -0.3434 -1.8804 1.8805 -0.8351 0.8352 2.3418 -2.3416 -0.2673 0.2625 0.1835 -1.418 1.418 -0.1832 1.8785 2.2331 -1.8945 -2.2258 1.3935 -1.3934 -2.5651 2.5656 2.3662 -1.7715 -2.8008 2.8039 -0.1779 1.856 1.8729 2.8601 3.0747 -2.8391 -3.0913 -1.8749 1.7804 1.7801 -0.9522 -0.9523 0.1145 0.1145 0.5703 0.5705 -0.6514 -0.6512 0.6552 0.6554 -0.4479 -0.4478 -0.7977 -0.7976 0.0846 0.0849 -0.6095 -0.6094 0.2726 0.2727 -0.0744 -0.0743 0.0551 0.0549 1.4879 1.4882 -1.5452 -0.9046 -0.9031 -1.5451 0.8223 -0.2452 0.8011 -0.2399 -1.223 -1.2233 0.3608 0.3603 1.5259 2.572 0.6907 0.6912 -0.215 0.4938 0.929 0.3502 -0.3594 0.3738 -0.369 0.9141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FF5D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.2993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18412546505117738319 10595046 47 18410573967982144668 10835480 77 18261111941503883252 10906281 52 18059312992762633152 11315181 36 18413389835385169061 11524674 6 14056724551813924801 12166972 35 18335141977724017828 12236239 1 18410573972266549596 12516196 113 17917709097945302600 12788726 201 17775008925642439792 13533116 47 18188207594837700298 13899415 154 17346882277841038720 14251732 16 18410855494493175165 14461889 52 18335980982373481618 15183329 4 18410575063188242453 15537594 2 16200426949023335581 16993438 75 18042696168064664147 18608769 82 18334581287118508187 21033650 10 18053975890428719348 21236236 1 18334580153104716947 21521721 280 18335990808820681449 22224240 67 17530970168463725049 23402539 116 18408602526490732957 23522609 53 18199494149731125665 23536379 177 18410573946496745581 23559900 14 18340197596802808657 3004659 81 18336828602922772630 329604 57 18272652337638326016 34797466 226 17489596705436022964 4073 2 18187369856243214027 4325135 7 18410855434358358420 4340502 62 17967813843139741386 5283173 99 18410292484837940712 59755656 520 18040151821000935459 7495541 125 18272930548640033461 8863177 126 18128252479636668743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 19.19 2.41 1.04 0 0 0.24 0 -3.39 0 0.69 0 0 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 82 93 68 32 22 74 14 40 33 65 10 62 2 75 27 63 26 64 20 57 85 89 51 34 3 76 72 52 8 80 86 94 90 23 81 31 87 21 15 55 53 48 17 96 18 69 30 79 36 25 46 60 39 50 70 91 29 6 56 78 97 66 83 92 11 4 54 41 37 71 12 88 59 16 38 98 73 9 47 77 58 67 13 28 43 45 84 61 44 7 95 24 19 42 49 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.53 6 -0.53 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 4 7 8 9 10 hydrophobe 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 26 2 2 0 0 0 0 0 1 5