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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 -5.8841 2.0345 -2.2229 0.9395 -4.22 -5.2587 6.7706 -5.0514 -5.2956 -7.3763 -0.9373 0.221 1.5786 1.9316 -2.1256 -0.3007 -0.6211 -1.8315 0.7446 3.3533 2.6739 -1.1309 4.0403 4.363 -3.4754 -2.3014 3.3617 3.7819 5.4552 -3.8611 4.8669 5.7777 0.3311 1.5136 -0.0962 0.1793 -1.389 -0.6212 -2.3053 0.6893 2.7126 2.4403 -1.3938 -1.9297 -0.2364 4.7897 4.0602 -2.1209 -3.3747 -1.7719 4.3729 2.7213 3.0163 -1.4824 3.1898 0.2154 6.134 -3.3823 -3.5434 5.1148 -5.3098 -5.5973 2.0472 0.3221 -0.9974 2.5037 -1.8904 0.5562 1.5322 2.6941 2.8155 2.0958 -0.7354 -1.6106 -1.2519 0.2456 -1.4093 -3.0395 0.7134 -2.9306 1.1847 0.6441 -2.2077 -0.8264 -1.8434 -0.4046 -1.0427 -3.7946 0.6689 2.0415 -0.1124 0.4181 2.3391 1.2747 -1.4459 -1.3799 -3.4223 -3.7202 1.4024 0.8353 -3.3308 1.2718 -2.1928 -3.2377 -1.8348 -0.1583 -0.5385 -2.5236 -2.0067 -4.8534 -3.6666 -3.5545 0.8502 1.4654 -0.2691 -1.3743 2.8829 3.06 -0.8844 0.8868 0.9194 3.3644 3.5792 3.73 0.1612 1.2004 1.6921 -0.0505 -0.6928 0.0396 1.525 1.3873 -1.1344 0.3131 -0.408 0.1186 -0.5024 -0.1749 0.334 -0.0406 -0.0149 0.1855 -0.5575 -0.7494 -0.0023 -1.9471 -0.5675 -0.2583 -0.2028 1.352 -2.2962 -0.3217 0.4661 -0.1064 0.3999 0.8532 1.2015 -1.5879 -1.0475 0.6707 -0.382 1.0763 -0.7207 -1.6469 1.0948 -0.2957 -2.2806 -2.2845 -2.5051 -0.1445 -1.6509 1.1371 1.525 2.2793 -2.6835 -2.6927 -2.7401 2.1935 -0.6714 -0.3849 0.8132 0.7552 -1.0234 0.6489 1.7218 -1.3214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168586E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.184 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12607407710713488526 10675989 125 18124880058103361153 10906281 52 18041851718017660044 11578080 2 17416945382991469600 12107183 9 18262226725898305298 12236239 1 17703791457188159542 12422481 6 17386009421095968949 12633257 1 16805602615917738582 12788726 201 17489031461268491497 12925494 130 18339639048610649881 13140716 1 17905891736033040122 13224815 77 18199475544391137478 13583140 156 17915743282771540138 13782708 43 12324238377715244808 14466204 15 18410008844912960689 14790565 3 18337677408345110589 14950920 106 14996292422336870093 14955137 171 12107787410522044367 15021287 119 16805317816573323732 15238133 3 18334582356069239364 15788980 27 16516233176122291926 15840311 113 18340492141306875213 1601671 61 18408323276265065421 16112460 7 18270404875889615121 18608769 82 18340207505508658107 20511986 3 18059563707363008826 20715895 44 18411138013395007864 21033648 144 18410003309227319141 21033648 29 18334022683307662091 21279426 13 18341616975275610975 21304253 335 18409172107973769340 21421861 104 17895461541457426002 21859007 373 17751064826258941356 23522609 53 17459202922879321084 23559900 14 18411143524508540014 23569914 152 17054452651797187580 2838139 119 18270114609541798909 335352 9 18337677416961555806 34934 24 18413103983309438470 350125 39 18336267834585754700 3680242 22 18187077326627163170 4073 2 18334579092073598218 4093350 32 17346320358226035900 4340502 62 18336829701690634557 460360 51 18264226831721686898 5104073 3 18260829297631599323 6086070 43 16845280688140460552 7226269 152 18272932717472307537 9981440 41 18408889563856884731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 14.32 3.7 1.31 5.95 1.06 -0.26 -12.7 3.17 3.59 0.78 -0.46 -0.09 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 14 39 32 31 21 9 15 26 45 20 25 37 50 41 43 47 33 48 18 36 34 27 7 10 29 11 46 28 30 44 23 17 22 6 49 16 3 40 24 4 13 42 5 38 19 12 8 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 6 2 0 0 0 0 1 6