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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 -5.0562 -2.1925 -2.3008 -3.6654 -1.8247 7.6758 4.6893 -1.3054 4.8021 3.0859 -0.4044 5.8176 7.1334 6.7769 5.357 5.6431 3.5088 2.723 -2.9451 1.4191 0.9476 1.813 -1.4808 -3.993 0.5771 -3.0752 -3.1792 -4.0402 -0.5758 0.2822 -4.9075 0.0607 -5.0017 -3.0702 -5.869 -0.5295 -5.9161 0.8174 -0.7512 -1.0463 5.7873 7.9652 7.4449 6.795 4.793 5.3818 5.3018 6.5807 8.5674 3.093 4.601 1.5061 -3.4114 -3.0798 -4.1486 -2.4529 -3.8715 -2.1917 -0.149 0.0217 -1.558 -4.9772 0.2916 -6.5844 -0.7674 -6.6651 0.7954 1.8358 0.2034 -1.1507 -2.1173 -2.3381 -2.4513 -3.6213 5.1613 1.3579 -3.4816 -0.2289 -0.3735 -1.4228 -0.3529 -1.3879 -0.6591 0.2673 0.7195 -2.6205 -0.3677 0.7334 -0.3462 0.753 -0.3142 -1.3684 -0.3035 -0.2835 1.8947 -1.5362 0.929 -1.2602 -0.4415 2.2444 0.7698 2.6485 -1.1837 -2.396 0.8463 3.3478 -0.1302 1.4604 3.7517 4.1014 -1.6647 -1.3281 -0.0687 -0.2669 0.8809 1.6562 -2.364 -3.1805 0.9949 1.5843 -4.2583 -2.237 -1.2331 1.8426 0.9174 1.118 -2.2142 -2.1711 -1.3951 0.3588 -0.3806 1.5715 2.4117 1.6637 3.6351 -0.0712 0.3812 1.7763 1.6212 4.3407 2.6289 -0.377 1.7917 0.578 0.5478 1.3314 0.1121 0.3101 0.1353 -1.0827 -1.823 -0.1748 0.1234 1.2767 0.9376 0.711 -0.3508 -0.0513 -1.4531 -0.534 -1.2906 -1.5347 -0.9143 -0.3339 -0.2336 -2.4341 -2.313 0.661 -3.2792 1.0842 -0.321 -1.2876 1.6687 0.6655 0.6865 1.3478 1.6815 2.2394 -1.0239 0.294 -1.2359 0.3656 -0.7485 2.2337 1.8636 0.367 1.7195 0.7869 1.4688 0.5096 0.6904 -2.1088 -3.4337 -1.7111 -2.8285 -3.1011 -2.097 -2.5481 -3.61 -3.7308 -3.716 -1.0442 -2.323 0.6966 2.3685 2.4656 2.0589 2.4853 3.1337 -1.844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422A68F0000002D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 193.7939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18041837299006462930 10675989 125 16326817696344497120 11135609 12 18187367623276840908 11456790 92 18262819419148955361 11578080 2 14853328487344156668 11828532 37 17970644102566835795 12156800 1 17473832723765888651 12422481 6 17917998243570249004 12633257 1 18267602362969078771 12788726 201 18268698416409826824 13782708 43 17313385672826927410 14028597 1 17967812695813787936 14747281 78 10014772473978520083 14840074 17 17846777421215522270 15064986 266 18267306439754182428 15131766 46 15624789835010742400 15183329 4 12901544629449597512 15276724 80 18271521992735588336 15815584 197 18130245782343138119 17980427 23 14261357980952990065 20587220 17 15836792985607213769 20775438 99 14348634048311246362 21033648 29 17059518261106902155 23559900 14 18119243111633978807 23576562 1 10735574939733798842 2747138 104 18410295835508056520 2838139 119 11815900028784604698 3380486 145 18272363187802653205 350125 39 18130779076090653064 469060 322 17532103704015993628 6009941 240 18040995107838216789 6669772 16 12613606847591855420 7226269 152 18410005499159505565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 754.26 15.02 4.25 2.28 20.43 3.58 -0.66 -7.46 8.01 -1.64 1.02 -2.31 -0.5 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1656.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 45 5 35 21 40 42 32 46 47 43 34 28 49 17 20 15 24 31 11 25 23 27 16 22 51 44 39 2 36 30 29 50 10 18 33 19 38 37 3 9 12 48 13 6 4 14 26 41 1 8 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.19 10 -0.62 11 -0.48 12 0.37 14 0.28 15 0.37 16 0.28 17 0.41 18 -0.15 19 0.2 2 -0.34 21 0.12 22 0.16 23 0.57 24 -0.14 28 -0.14 29 0.3 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.19 34 1.16 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 0.19 49 0.4 5 -0.19 50 0.15 51 0.4 52 0.15 6 -0.68 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.68 70 0.15 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 3 19 26 27 hydrophobe 3 9 10 17 cation 5 9 12 13 14 15 rings 6 10 17 18 20 21 22 rings 6 24 28 31 33 35 37 rings 6 25 30 32 36 39 40 rings 40 2 2 0 0 0 0 0 1 1