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2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 10 11 13 12 18 2 1 12 2 10 20 45 1 1 14 11 15 19 46 1 1 16 2 22 17 47 2 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 -4.8045 3.2971 1.1261 -2.8451 1.3037 3.8927 -4.3062 -0.5326 -3.7198 0.9019 -0.3479 2.1611 0.7452 -1.6461 -1.7256 3.2224 1.8472 1.1354 -1.9691 2.4957 -0.6586 4.255 -3.4573 -0.6242 1.3362 -1.8098 0.5929 4.8175 -5.0566 -1.7783 0.6246 -0.561 4.6863 -5.6169 5.4595 3.7908 -6.7516 5.3374 3.6686 -6.9568 -5.9712 4.442 -0.3935 -0.3028 2.0358 -2.4311 3.5003 1.8251 -1.6274 -1.4671 3.3088 1.6539 2.8863 0.0468 -1.6267 5.2408 4.3053 -2.9486 1.2591 0.5576 2.3228 -2.7687 1.528 5.8486 4.6094 -5.0079 -5.7029 -2.7012 1.5702 -0.5368 6.1584 3.186 -7.4056 5.9387 2.9711 -7.7848 -5.8796 4.3464 2.3897 -2.6605 -0.3008 -1.3544 -1.8566 0.0369 -2.3714 -1.3406 -0.3444 -2.5687 -3.4038 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1.5099 -1.5329 0.2511 -0.7726 -3.6589 -1.8807 1.0322 0.9117 -3.8391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395ED2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.2997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18335136518382292611 11285246 1 18199479933368432565 11479125 193 17894910784246978837 11513181 2 17552652352874522120 11578080 2 17676217887137651811 12156800 1 17274822415533013296 13383661 66 16271645714610915005 13636023 20 16987986310493429461 13761468 95 17177755554065521540 15064981 113 18056501632716741372 15082195 135 18268158573665268682 23536364 44 17916593175427122385 3493558 16 18335408041877613436 4394409 98 18339078302291903596 9831354 38 17982766041594050244 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 823.01 12.93 5.43 3.2 13.25 0.31 0.13 -10.63 -8.09 -3.62 -0.84 -1.05 -1.59 -3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1759.258 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 61 31 85 25 36 8 44 15 77 78 84 71 34 75 42 23 46 70 41 14 29 83 7 81 58 68 87 38 60 39 49 65 21 64 48 2 54 12 57 74 56 53 63 52 51 5 27 43 45 66 59 72 16 55 40 82 4 73 47 33 20 50 19 76 79 11 26 62 30 86 22 67 10 18 69 37 17 32 28 6 80 35 9 24 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.08 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.56 21 0.44 22 0.28 23 0.57 24 -0.14 25 0.28 26 -0.15 27 -0.15 28 0.42 29 0.48 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.11 42 -0.15 48 0.15 5 -0.57 58 0.37 6 -0.56 62 0.15 63 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.47 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 34 37 40 41 rings 6 2 10 12 13 16 17 rings 6 24 26 27 30 31 32 rings 6 33 35 36 38 39 42 rings 6 8 10 11 13 14 15 rings 42 4 4 0 0 0 0 0 1 4