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-2.0919 -1.9942 -0.0953 -0.8452 -0.477 0.7507 -0.3359 -3.3654 -3.2545 1.9407 -2.5535 2.2068 -1.763 0.8219 2.0057 2.8818 1.0882 -3.9543 3.1073 2.9087 -2.4283 4.2825 -4.5684 -3.8178 4.286 4.9664 0.4358 -1.2386 -0.2087 -4.2861 -3.4007 -3.3816 -3.6036 -4.0664 -0.6522 0.8007 0.6417 -4.5847 2.3913 -1.8553 4.8555 3.067 -2.6569 -5.6497 -4.3083 4.8284 6.0399 -1.9279 -1.6332 -3.941 2.5883 -0.0795 -1.5982 4.1355 -1.4623 -2.3752 -2.5894 -3.3201 0.4858 -0.2421 1.9063 -1.6501 -3.1467 0.5535 1.0246 -1.8163 2.2115 2.6626 1.9384 -0.575 4.1154 1.1094 2.8732 -3.039 3.45 -0.6305 2.3502 3.5102 -3.0386 -1.85 -3.2856 -4.2516 -3.5744 -1.554 -0.9329 -2.6454 -3.8071 -2.4673 -1.4401 4.7217 4.492 0.2301 -3.9812 4.3691 0.2737 4.9836 -3.3464 2.4011 4.4676 -3.9802 -1.8626 -1.6654 1.6883 2.0446 0.3557 -0.465 -0.4459 0.3828 -0.7419 0.5263 -0.8992 0.1958 -0.3245 -0.2988 -0.1213 -1.581 0.915 -0.0657 -0.2229 -0.2356 -0.0974 0.038 0.0696 -0.0259 0.2493 -0.0821 0.2845 -0.229 0.0907 0.1889 0.1103 0.1824 -0.0133 0.1925 -1.5558 -0.2304 1.05 -1.0048 -2.4101 -2.0433 0.116 1.1944 1.6517 -0.6128 1.1727 -0.1029 -0.3858 0.1858 0.3606 0.5342 2.754 0.2086 0.3331 -0.0065 0.3606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096922E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.2592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 88.047 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18269282429595030523 10190108 129 17686375300066776769 10906281 52 18054244136900506484 10967382 1 18052536573646246300 1100329 8 18339359643607475044 11227688 84 17836363027234512902 11513181 2 18131348644102888094 11534866 41 17246145950866524201 11578080 2 17202174452454512506 11607047 403 16192209354453831041 12422481 6 18267889292596525811 12553582 1 18195232322691931356 12788726 201 18195789977045875673 13140716 1 18411140225055134936 13402501 40 18051693248238213492 14020679 6 18188217498188110707 14223421 5 18265899248752103140 14466204 15 17906732505603501697 14725015 67 17617649965443764754 14790565 3 17980204089133529044 14955137 171 18194975032174910933 15420108 30 17266650661128360965 15439362 3 18410566263002012372 15927050 60 18342454893963746908 16112460 7 18271538506943208553 19319366 153 17751087907893244210 19591789 44 17691967059987038572 20028762 73 18129372727561281135 20642791 178 18047209465717327132 20739085 24 17470741364682252745 21197605 99 18341343253870170067 21796203 349 17835279716328690664 22113638 7 18197491822944446948 23558518 356 18261394498189567937 23559900 14 18341322332541262672 283562 15 17766274654010685881 3178227 256 18122075208732413385 335352 9 18196650700986584140 3383291 50 17470728806325305290 34934 24 17620748393580040997 350125 39 18412263921981722293 392239 28 17618508683608339291 6004065 56 18197202664667122805 70251023 43 18198325429084673135 9709674 26 18410852195974141917 9981440 41 17979617250270989800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 8.06 6.21 1.02 2.84 1.59 0.11 0.51 0.48 -0.82 1.54 -0.68 -1.08 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1501.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.01.18 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 0.54 12 -0.05 13 -0.05 14 -0.01 16 0.28 17 -0.01 18 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.09 24 0.44 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.04 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.04 7 -0.73 8 0.54 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 5 1 8 9 10 11 rings 5 5 12 14 18 20 rings 5 6 13 17 19 23 rings 5 7 21 22 24 26 rings 6 12 13 14 17 21 22 rings 6 18 20 25 28 30 31 rings 6 19 23 27 29 32 33 rings 7 1 5 6 8 10 12 13 rings 33 3 0 3 0 0 0 0 1 2