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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 2 24 23 46 2 1 23 1 22 29 47 1 1 24 6 22 25 48 1 1 25 8 26 24 49 2 1 26 1 25 3 50 2 1 27 3 30 32 51 1 1 28 2 4 31 52 1 1 30 10 27 36 55 1 1 31 11 28 33 56 1 1 32 7 27 43 57 1 1 33 12 34 31 58 2 1 34 13 33 35 59 1 1 35 4 34 44 60 1 1 36 14 39 30 61 2 1 37 5 9 38 62 1 1 38 15 37 40 63 1 1 39 7 36 16 64 2 1 40 17 41 38 65 2 1 41 18 40 42 66 1 1 42 9 41 45 67 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 80 81 82 83 84 85 86 87 0.2653 3.1656 -0.9167 4.9548 -1.0523 0.9474 -2.9597 1.7511 -2.2517 -3.5465 4.9105 7.0367 6.5457 -5.6207 -2.3316 -4.1131 -5.1187 -5.4522 -0.5094 4.7144 -2.5464 2.1013 0.9467 1.7161 0.8977 -0.242 -2.0044 4.4367 -0.0357 -3.2959 5.4593 -1.8098 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-3.0331 2.8543 -5.3903 3.2333 0.888 -3.3873 3.9885 3.9568 -0.0292 -0.5425 -1.1543 -0.1509 0.744 -3.1687 1.7775 -1.8757 -0.2694 -1.8964 -1.9073 0.0275 2.441 -0.7541 3.1857 0.6791 2.4074 -0.3954 2.844 1.9317 -2.983 -1.0681 -0.0513 -2.4345 -2.2966 -1.2904 -0.2376 -0.988 -0.2346 -1.0027 -1.139 0.9238 0.2175 1.1347 1.172 -0.0382 0.9477 2.0022 1.106 1.4909 0.1243 -0.8413 1.7953 1.9539 -2.1568 -1.172 0.9558 -3.0303 -3.2629 -1.6744 0.1777 -1.9859 -0.1251 -1.224 -1.6267 -1.6781 0.5433 0.6794 0.7927 1.6458 0.374 1.3239 2.2714 1.8358 1.4552 0.2443 -1.0791 -3.2721 -2.5514 1.2254 2.2489 1.4879 2.9941 -1.3703 -2.7726 -1.9848 -2.6778 -0.3932 2.7686 -0.1172 3.4855 1.4437 2.468 -0.5092 3.3869 2.4315 -3.8124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B38900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.9456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.253 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18410009927186320514 10581848 127 17172041146684185937 11456790 92 18119543274357111523 11578080 2 17274557433299356403 11991303 11 18261118426260597543 12128747 34 18413107239068702662 12156800 1 18268687507783486075 12422481 6 17917168176583840802 12788726 201 18263651821589911994 12977781 61 17773333252520664662 131258 38 15220960198505486641 150020 26 16897367015117600521 15200665 1 18270952458153950058 15775530 1 17843152249642907262 18603816 31 17313376782771977072 244849 19 17058957479732216684 469060 322 18041013847260583765 5080951 261 18342162354749991245 6086070 43 17559690460243406286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.82 14.73 5.76 2.92 20.8 1.29 0.01 0.33 -4.73 -9.71 -1.82 -0.08 -0.98 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1665.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 43 42 4 21 28 8 31 29 9 37 16 17 33 40 36 41 35 34 18 22 14 11 39 19 27 12 3 13 25 5 2 38 44 15 7 24 20 26 45 10 30 23 6 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.68 22 0.28 23 0.28 24 0.28 25 0.28 26 0.56 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.56 38 0.28 39 0.56 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.68 68 0.4 69 0.4 7 -0.56 74 0.4 75 0.4 78 0.4 79 0.4 8 -0.68 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 39 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 22 23 24 25 26 rings 6 4 28 31 33 34 35 rings 6 7 27 30 32 36 39 rings 6 9 37 38 40 41 42 rings 45 20 20 0 0 0 0 0 1 1