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1 1 1 1 1 1 1 1 1 1 20 3 22 23 41 1 1 21 1 25 24 42 2 1 22 5 27 20 36 2 1 23 1 2 20 43 1 1 24 13 26 21 44 2 1 25 6 21 28 45 1 1 26 7 24 29 46 1 1 27 2 22 35 47 1 1 28 8 29 25 48 2 1 29 14 28 26 49 2 1 30 3 4 31 50 1 1 31 15 30 32 51 1 1 32 9 33 31 52 2 1 33 10 32 34 53 1 1 34 4 33 37 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 73 74 75 76 77 78 79 0.265 -0.2031 -2.7751 -3.2088 -2.9978 1.1791 4.8176 3.789 -4.5112 -2.0421 -4.8322 -1.1264 2.184 5.7598 -5.1584 2.8786 2.0821 6.1895 7.7789 -2.031 1.5921 -2.575 -0.6283 2.5319 2.0027 4.0012 -1.3353 3.4685 4.4051 -3.7733 -4.5726 -3.6895 -2.9924 -2.2955 -1.2891 -3.71 -1.7411 2.3815 -6.3199 6.5017 -1.9356 1.6301 -0.6553 2.3615 1.7945 4.2054 -1.2096 3.6134 4.3885 -4.4539 -5.3748 -2.9503 -3.7263 -1.4546 -1.2562 -0.3755 -2.1506 -3.4926 -3.6571 1.3342 -5.4556 4.741 3.5506 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-0.8524 1.4766 1.8283 -1.4213 0.0732 0.7775 -0.2886 2.3241 -0.6266 -0.4493 -0.6032 0.9404 -1.9817 -0.9779 2.7509 1.5699 1.5989 -1.0507 2.1698 2.7547 1.8364 -1.8638 0.6469 -3.1598 -3.7904 -0.3485 -0.4659 1.0465 2.3473 0.6788 -4.2898 -2.9565 -3.755 -1.2107 -2.8585 -0.0917 -0.4499 1.0483 1.7231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000176F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.8131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18333728018465110848 10940486 97 18337111172704674260 12166972 35 17676490566458942908 12422481 6 17489040317491230807 12553582 1 18200305649757600379 12633046 712 18049711117164416527 12788726 201 18340780324236199977 13009979 54 18411417332546120616 13726171 33 17627261127274362393 14068700 675 18408319999742887560 14279260 333 18262794065430207138 14705955 166 16486980544521097131 14844126 61 18343015567251731011 14856354 85 18270961349059020102 15297060 5 17915736475527886585 15320294 125 18410855438954460671 15406563 5 18261112963510901541 15439362 3 17333652674599538537 15484559 13 14505069844693444876 15968369 26 17543607082728853017 19319366 153 18047194330235803143 20511986 3 18263914463267334048 21033648 29 15984563190503395667 23598288 3 18343297080967536613 24893989 43 16475164440819111359 249057 3 18188487974186462629 463206 1 18267024049279447043 5080951 261 17978197532500571450 57527293 21 17059764637505654144 86090 222 16461913161098511883 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 717.88 13.71 5.36 2.31 14.95 1.82 -1.91 -9.59 4.91 -3.6 -0.36 -0.08 0.17 -4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1492.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 3 13 23 17 25 7 32 30 27 21 28 24 16 14 26 19 6 18 15 2 11 9 22 5 31 29 20 8 4 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.7 14 -0.7 15 -0.9 16 -0.85 17 -0.85 18 -0.85 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.56 24 0.25 25 0.28 26 0.28 27 0.28 28 0.28 29 0.25 3 -0.56 30 0.56 31 0.27 32 0.28 33 0.28 34 0.28 36 0.45 37 0.28 38 0.55 39 0.27 4 -0.56 40 0.55 5 -0.68 58 0.06 59 0.4 6 -0.68 60 0.4 61 0.36 62 0.4 63 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 15 cation 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 13 16 17 38 cation 4 14 18 19 40 cation 5 2 20 22 23 27 rings 6 21 24 25 26 28 29 rings 6 4 30 31 32 33 34 rings 40 15 15 0 0 0 0 0 1 4