53393842 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 22 22 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 21 15 26 29 27 30 9 11 15 18 21 21 22 46 9 10 31 32 33 34 11 12 13 14 35 16 36 16 18 17 37 19 38 39 20 40 41 42 43 23 44 45 24 25 27 47 26 48 28 28 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 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 1.6342 -6.7489 2.8774 7.0176 -4.9853 0.9338 3.1845 -2.9446 -4.4751 -2.6919 -3.8825 -1.4594 -3.8618 -1.4299 -6.3217 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-1.093 -1.4774 2.3686 2.3658 0.6282 0.4897 1.1484 -1.2531 0.0932 1.4328 -0.069 -1.2965 -1.208 0.2852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113902646234819707 10483366 6 18340219488646827158 10670039 82 18411979187388233734 10835480 77 18264201427897817341 10906281 52 18413393121014428203 11273773 38 18335704979253995860 11578080 2 17242151484671281845 12838862 33 18339061762362505240 12925494 130 18337105778304670571 14117953 113 18413107243105084028 14257110 125 18410012134910390606 14400156 260 18260545646340871856 1454969 45 18342167900360216839 14840074 17 17894630383132541316 15001296 14 18263354957592860464 15183329 4 18411703192389385952 15274700 259 17751054961900906189 15890870 6 18409451388475398972 15961568 22 18260268520963128733 16087824 20 18409450276612314332 16760501 71 18409729539384734361 18335252 114 18411976949436070094 19611394 137 17970080035447112011 20465049 17 18409453617885139954 21033648 29 17844784036878965058 21033650 10 15123521263958097163 21716022 299 14906796462086658782 245318 6 17968953022537006692 24893992 56 18409731789858212459 255183 451 17841998788841911294 3004659 81 18410009961878985328 350125 39 18410007745712244393 397830 11 18114194042770834715 4169191 19 18338515245513023645 444735 82 18267304236641941121 508180 173 18342464794074127536 513532 50 18059861619554140766 58260988 393 14562801141460181230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 20.07 4.05 0.91 15.23 1.25 0.14 -11.65 -2.94 -2.41 -0.55 -1.14 0.21 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 79 100 81 18 65 113 84 78 47 90 83 112 73 21 85 58 49 17 75 11 45 93 95 50 6 67 102 118 51 53 33 43 60 64 114 105 59 5 55 82 16 103 10 91 98 40 94 92 77 104 107 89 108 8 76 4 117 70 115 116 41 74 69 12 52 42 20 46 68 111 96 31 56 62 34 15 35 32 19 37 97 87 99 39 86 30 44 106 88 63 101 48 3 9 24 22 61 13 29 7 54 109 26 57 23 80 110 72 36 71 66 28 25 2 38 14 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.05 15 0.57 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.46 22 0.51 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 35 0.15 36 0.15 37 0.15 4 -0.36 43 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.85 8 0.14 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 6 7 21 cation 5 1 6 18 20 21 rings 5 5 8 9 10 11 rings 6 10 11 12 13 14 16 rings 6 23 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 2