1802450 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 8 8 8 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 19 20 21 21 22 22 23 24 24 25 25 25 26 26 26 27 27 28 13 18 28 16 12 13 42 14 16 43 7 8 12 29 9 30 31 10 32 33 11 34 35 11 36 37 38 39 40 41 14 15 18 44 17 20 22 24 20 21 25 45 23 26 23 46 47 27 48 49 50 51 52 53 54 28 55 56 2 1 1 2 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 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 14 5 13 15 44 18 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 0.849 2.6379 -1.6291 1.1551 -1.4723 3.4141 3.8713 4.2265 5.3732 5.7278 6.1771 1.92 0.6708 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0.7929 0.596 -1.1156 1.2311 0.5068 0.7681 0.0865 -0.3089 0.0623 1.8385 -0.2967 0.4546 1.4659 0.4529 -0.3063 1.4577 0.7462 -1.4834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B80D200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.0414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977947887521924690 10595046 47 18413107282287238535 10835480 77 18335414644060388445 10906281 52 18041570246887679532 12107183 9 17979922605877763465 12788726 201 17275112687177571633 13073987 5 18411142412201232721 13533116 47 18343582927872742977 13785724 45 17981328889597250806 14170010 4 18334579031595740319 14739800 52 18060412517222914929 14790565 3 18120659290752641684 14849402 71 18335991899784773636 15420108 30 18270669974419737630 15475509 35 16661197036840516962 15664445 248 18127703625665985606 15927050 60 18339361993403654710 17844677 252 18339930299364981417 20554085 129 17917421090977625592 20642791 35 18411986828304261246 21033648 144 18334569145182600607 21033648 29 17241041012577136087 21421861 104 18261381210109419682 21452121 103 18410572877234622091 21792934 111 18261116215576792873 21859007 373 17314492748604255789 22182313 1 17604693487551198551 22224240 67 18338512061818527109 23559900 14 18339358565676425771 244849 19 17823157694710115435 25147074 1 18130491016311652855 3411729 13 18410292523582063722 34797466 226 17917999343335298999 350125 39 18264492793366201797 4073 2 18260554463180606827 4093350 32 17489593333554080934 42630746 31 18411417315202773126 4340502 62 18410854386840057550 5104073 3 18337401448670482265 5109719 28 18195540396090487177 513532 50 18059584581273216246 5265222 85 17976831101429942612 5385378 56 18410290320363918472 59755656 215 18411141346484860428 67856867 119 18411139104664802095 8272917 22 18411418419315044020 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 548.66 17.99 3.7 1.01 23.07 1.19 -0.06 -9.56 3.98 -6.1 0.24 -0.93 -0.05 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1168.493 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 147 42 32 149 69 56 101 105 10 15 52 37 130 150 16 145 27 94 83 143 74 34 141 44 138 12 125 146 97 50 39 134 22 108 133 120 85 54 136 18 95 63 144 107 132 11 114 112 80 110 91 106 17 104 61 126 96 28 142 21 88 93 123 81 87 35 115 66 98 121 79 40 113 75 118 29 4 8 137 131 111 92 71 117 73 47 135 62 128 2 72 33 57 109 6 124 99 48 55 100 53 43 67 26 148 86 46 127 30 68 9 41 3 90 89 36 84 7 140 139 20 45 70 102 19 14 129 60 103 38 49 59 65 5 78 51 119 25 82 13 76 122 116 58 64 31 24 77 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 12 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.57 4 -0.73 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.54 55 0.15 56 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 18 24 27 28 rings 6 17 19 20 21 22 23 rings 6 6 7 8 9 10 11 rings 28 0 0 0 1 1 0 0 1 4