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34 2 1 11 9 13 14 46 20 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 -2.3893 -1.751 -1.0433 -2.786 -1.4102 0.4512 -2.8382 -0.6125 0.5835 -0.8478 1.8908 -3.7278 2.8841 2.1318 -0.3899 -1.5293 3.7258 -4.6783 -4.1265 3.4226 -0.6135 -1.7528 4.6599 -1.2948 3.9332 -6.027 -5.4752 -6.4253 5.4898 4.2629 4.7689 6.4346 5.0798 -1.3978 -2.4166 -3.7836 -0.7655 -1.3356 0.7541 1.0278 -3.5271 -3.1639 -1.7889 2.3593 3.5607 1.3611 0.1347 -1.8758 3.0888 4.3282 -4.3832 -3.3981 4.2141 3.25 -0.2586 -2.2785 4.0685 5.3267 -1.468 3.1873 4.8331 -6.7669 -5.7854 -7.4755 6.0741 4.8265 5.0232 3.3723 5.6725 4.0145 7.1339 7.0174 5.8797 5.8532 5.441 4.1866 -0.3636 -0.7283 -2.0952 -0.9237 -2.8751 -1.8045 -2.4294 0.2087 -0.3839 1.5832 0.1763 -0.5899 -0.7137 1.4396 1.9851 2.4864 -1.6091 0.3787 -1.7863 2.2048 3.29 3.7914 -2.5507 4.1931 2.733 0.151 -2.014 -1.0454 -3.4047 1.6553 2.2342 -4.3281 1.1347 -2.6596 -0.4642 -0.5075 -2.6025 -3.9565 -1.88 -2.5242 -2.9104 -2.6723 -0.4067 -1.3363 -0.1017 2.0002 1.2938 2.2104 -2.2036 -0.9691 1.3172 -2.5488 1.6042 3.0577 3.6024 4.4964 -3.2011 -1.9629 5.2095 3.4192 3.3329 0.9054 -2.945 -1.2225 -2.7578 -4.0059 0.9821 1.0471 2.8287 2.907 -3.7554 -4.9297 -5.0104 0.4612 1.5686 0.5418 -0.9455 0.301 0.1384 1.4249 1.4025 -0.0085 1.6661 0.6272 0.4571 1.0893 0.6385 -1.2164 1.354 0.2363 2.3442 0.2735 0.4329 -0.8933 -1.8128 0.3563 2.7833 0.7126 1.1949 1.9675 -0.9927 -1.1667 -2.0862 -1.7631 0.236 -2.0312 -3.3525 0.9884 -4.3561 -0.7331 2.3525 1.2915 2.247 1.2541 -1.0594 0.5786 0.9629 2.6818 -1.7655 2.0918 1.9633 -0.2882 2.9994 -0.7176 -0.2289 -0.2237 -0.4316 -2.075 0.8141 1.0237 3.7611 0.0753 1.8506 1.8372 2.3089 -1.4146 -0.8067 -0.9159 -2.5515 -1.9764 -0.4287 -0.3967 -1.6168 -2.229 -3.1758 -3.7763 1.6057 0.284 1.6401 -3.9731 -5.2937 -4.5781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017ACE5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.082 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17903365045743890304 12160290 23 17915481414072759488 12166972 35 18261945246479011774 12788726 201 18343589516569418001 133893 2 17749968691150328612 13540713 5 18339934705870169080 14068700 675 18269539568880879938 14347332 77 18201148841895143794 18365409 1 17839453385010986929 20775438 99 17334453557388958183 21033650 10 18341908393603336909 2132832 1 18339072693037962208 22907989 373 18338255811253187780 23559900 14 18261101985485088762 25147074 1 18339652127028639616 460360 51 18188507778559797488 508180 173 17024581193171554172 513532 50 17416114208267742184 57527295 17 18270679912804676867 70251023 43 18271793606019352219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.14 13.23 5.23 3.11 2.3 0.91 -2.93 -9.78 -10.91 5.13 2.8 2.51 2.14 -5.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1417.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 4 62 12 46 38 17 52 23 42 85 95 36 84 39 73 51 48 57 64 34 93 69 68 80 19 86 74 53 5 28 50 87 43 13 89 16 67 24 58 92 11 10 79 72 41 61 71 20 91 37 56 27 65 49 59 44 18 2 94 22 55 8 60 88 25 29 78 45 66 54 90 9 40 63 70 77 26 7 47 30 14 82 3 76 33 35 32 81 31 83 15 6 21 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.87 10 0.03 11 -0.14 12 0.1 13 0.14 14 -0.29 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 0.51 20 0.14 21 -0.15 22 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 43 0.4 46 0.15 47 0.15 48 0.15 51 0.15 52 0.15 55 0.15 56 0.15 59 0.15 6 0.14 62 0.15 63 0.15 64 0.15 8 -0.17 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 cation 1 1 donor 1 32 hydrophobe 1 33 hydrophobe 5 11 13 17 23 29 hydrophobe 5 14 20 25 30 31 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 10 15 16 21 22 24 rings 6 12 18 19 26 27 28 rings 33 2 2 0 1 1 0 0 1 1