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1 1 1 2 1 2 1 1 1 1 7 8 12 9 40 2 1 8 1 10 7 41 2 1 11 4 21 22 46 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 0.4418 1.5411 0.485 0.3403 -3.1542 3.3357 -1.0697 -0.7779 0.0767 -1.9431 -0.6982 -1.3226 2.5083 1.452 2.9377 0.9383 2.3103 4.0338 1.3605 4.2573 -0.1225 -1.3298 -4.3441 -3.145 3.2845 4.8606 2.6754 0.7967 5.2655 -5.5666 5.8721 2.1 6.0695 1.1603 -6.3721 -5.8939 -7.5049 -7.0268 -7.8322 -1.9791 -0.6 -0.1645 0.9721 -2.0631 -1.7178 -1.4672 -1.4471 -2.2401 -0.4908 0.2298 1.8234 0.621 -0.9276 -0.6617 -2.1767 -1.7258 -4.2092 -4.525 -3.3271 -3.9016 -2.1936 4.3035 2.8123 2.7232 4.7193 3.4099 5.4258 0.0634 6.5099 2.386 6.8605 0.7111 0.8213 -6.1358 -5.2732 -8.1333 -7.2813 -8.7144 -0.9104 1.2463 4.6347 1.9376 -1.0508 1.6225 0.9596 -0.5202 1.9146 -1.4365 2.5376 1.1397 0.8284 1.3437 -0.4798 -2.2135 -1.6139 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2.4214 -1.3901 1.8423 -0.063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396634200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.6201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18187925136245037108 11093857 51 17983894256324942982 11115154 58 12685087038821319223 11297750 10 17980208487169458702 11421498 54 16628238110608942748 11828422 8 16301228130706570084 11828532 37 17023190500453077211 12166972 35 15213020435904511391 12422481 6 18409163320460255355 12608794 3 18196909245444143862 12633046 712 14997440304050182073 12977781 61 17976248041758711462 14068700 675 17200530519357474615 14117953 113 18344149193904920070 15131766 46 16914509320644698856 15183329 4 18343028796373533593 15420108 30 17908706473068576652 15840311 113 17916319238750714113 16728300 4 17681244717573716402 18365409 1 17487608857006315983 19319366 153 15985098583640749398 1979834 28 18342752826943756375 20511986 3 17132111334487478319 20587220 17 17560799862964437125 20715895 44 18412546526519066307 21223535 225 17895752891092009373 22223350 30 16154851209074280259 24893992 56 16805322207237610363 3380486 77 17821740446092185498 394071 54 18410584976806179129 404807 78 13398051168208697229 4340502 62 17632576045774846138 437795 51 10159693621040639835 6523845 18 13973972000168253816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.05 14.93 4.14 2.78 27.05 0.37 1 0.21 -9.47 -2.66 3.51 -1.99 0.34 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1663.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 422.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 13 30 38 23 32 27 37 14 6 29 25 11 4 7 16 24 3 33 5 10 19 31 15 20 21 17 26 28 22 12 35 39 8 34 18 9 36 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 1