11199982 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 28 25 72 3 4 7 9 5 8 29 6 10 30 6 31 32 33 34 11 35 36 12 14 37 38 39 40 13 16 13 41 42 15 43 44 45 46 47 48 17 49 50 18 51 19 52 53 20 54 22 23 55 21 24 25 56 57 58 59 60 61 62 63 26 28 27 64 27 65 66 67 68 69 70 71 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 4 9 2 1 3 2 8 5 29 2 1 4 2 6 10 30 3 1 8 3 12 14 37 1 1 25 1 27 21 64 2 1 16 10 51 18 20 54 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -8.0154 0.5932 1.8754 -0.3618 1.9142 0.4726 -0.0242 3.1685 0.8278 -1.7552 -1.4354 4.3817 -2.2326 3.2379 5.7342 -2.5679 6.9351 -3.8624 8.3268 -4.578 -5.984 8.5046 9.4589 -4.0693 -6.8709 -4.8641 -6.1065 -2.7031 1.7279 -0.4213 2.5397 2.2752 0.1507 0.4061 0.5619 -0.0654 3.2223 -0.1078 1.3713 1.4052 -1.3419 -1.9992 4.3395 4.3748 -3.1892 2.4253 4.1414 3.2365 5.8074 5.8007 -2.0941 6.8472 6.868 -4.4186 8.3928 -5.9269 -6.4879 8.3325 9.5213 7.8233 9.455 10.4338 9.356 -7.2195 -5.1631 -4.2246 -5.8205 -6.7509 -2.9036 -2.2889 -2.0232 -8.4819 0.5509 0.1532 -0.0903 -0.8429 -1.6281 -2.1252 1.5535 0.4791 -0.1641 -0.8188 1.6095 -0.2743 0.3288 1.9863 0.2782 -2.0047 -0.4277 -1.9829 0.0341 -0.7648 -0.7333 1.5252 -0.7625 0.2595 0.3657 1.527 1.6772 0.2914 0.3259 -0.5304 -2.1274 -1.9102 -2.7869 -2.6931 2.3157 1.8505 0.3342 -0.2923 0.6506 -1.0817 1.8547 2.4334 -0.2325 -1.3307 0.3743 2.5399 2.4294 2.1997 0.2049 1.3362 -2.9581 -1.5038 -0.3151 -2.9155 -0.1084 -0.6171 -1.6945 1.7434 1.8498 2.1405 -0.6421 -0.4342 -1.8297 0.0799 1.5414 2.403 2.0002 2.4731 0.6294 -0.6887 1.0741 -0.301 0.5187 0.5899 -0.2389 -0.1223 -0.4031 -0.1783 0.4473 0.3263 2.0909 0.4466 1.0666 -0.2617 0.9681 0.0572 0.1993 0.3655 -0.4441 0.0319 0.0284 -0.2815 0.281 -0.2727 -0.6205 -1.0042 -0.3066 -1.2565 -0.3849 -1.6425 -1.2475 -1.1728 0.3437 -1.3982 -0.9895 0.757 0.9633 -0.6074 1.4101 2.6437 2.5827 2.2417 2.1324 0.6141 -1.358 0.0209 1.484 0.517 0.4858 -1.017 1.2908 -0.0636 0.5778 -0.2447 -1.5344 0.0036 1.1143 1.3723 0.112 -1.3322 -0.0249 0.3226 -1.7091 -0.2449 -0.3978 -1.3066 -2.3124 -1.0929 0.6254 -0.7772 -2.6758 -1.8849 -1.3255 0.5666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AAE5EE00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.6485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.661 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967250888368963979 10050765 1 18054232025345874214 10076449 9 17060618897731435705 10165383 225 18335699421977128133 10369192 42 18333728005290410055 106641 1 12107791804362953413 10670039 82 18260259729560939965 11135609 99 10231169569333694401 11135926 11 18202285779551575647 11315181 36 17989210368942742656 11408170 108 16845021096687379134 12166972 35 18187085100354795828 12236239 1 17894907425987903634 12788726 201 17774719741573907865 13726171 33 17898002435583952581 13914758 101 18113054927006586712 14123256 10 17917712392469977254 14251764 18 15357693089893385392 14251764 46 18410293605401956975 14849402 71 15140976083688582062 14856354 85 16443068330677821907 15183329 4 18261384542349887224 15849732 13 18408604777913283412 16087824 20 18270685260678082841 18335252 98 18113905953270187771 18681886 176 18341606062111871456 19841028 212 18041838412558053386 21033648 29 18267291200872567480 21150785 3 17822010913442106564 21267235 1 18412548746700439090 21365058 27 15647052663853730554 21756936 100 16009027268354694469 21792934 111 18273206505623148784 21792961 116 18412827984389643627 22224240 67 13406795527874986024 23559900 14 18271800280841401400 249057 3 18408322206918292548 3004659 81 18335698369088077368 3009799 131 18202281407886310560 335352 9 18413387657034805919 350125 39 18411698790411507968 3545911 37 18409165506878112183 4073 2 17822295742714838706 4098825 35 18334294287943000620 4325135 7 17822009809392899085 57527295 17 17988065696662458791 5758199 1 16660361481064849050 5969126 39 15984825913204181520 59755656 215 18341332215034261430 59755656 520 17022618706038556082 6081469 158 18341334410685287302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 23.22 1.91 1.13 37.72 0.13 -0.15 -4.08 4.92 -0.84 0.03 -0.59 -0.16 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.12 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 9 13 5 8 4 10 7 12 3 17 14 1 2 16 6 11 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 -0.14 11 0.14 13 -0.29 16 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.28 25 0.28 26 0.14 28 0.14 4 0.14 45 0.15 51 0.15 54 0.15 72 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 12 15 17 19 hydrophobe 6 2 4 7 10 11 13 rings 6 20 21 24 25 26 27 rings 28 5 4 1 1 1 0 0 1 1