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11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04287A5B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.7799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339079286114000338 10369192 42 16123849486797653272 10411042 1 18195525029156457127 10670039 82 18335990843792245478 10871710 139 18410015455294650347 12107183 9 17973998458749589698 12107698 1 18269275836904724996 12516196 113 18195243540661822343 12553582 1 18267300026619222043 12788726 201 18409445924944974851 13540713 5 18188483589262029082 13590594 115 18268151049436343595 13911987 19 18189606318950829207 14294032 229 18342187622254012729 14765038 42 17986685783863496361 14767858 380 18268411479026357805 16087824 20 18412261715507937029 16752209 62 18410847793881090146 17138139 8 17765951153670151749 19301679 30 18410299116067635339 19427546 62 17833834868035002465 20587220 17 16979023917351312985 21033650 10 18265921140881062254 21049683 271 17755304805631754831 21236236 1 18409448098140170431 2132832 1 18189053256201683076 21641784 216 18187374271691037036 23558518 356 18262520282138322098 23559900 14 17974287926818290396 23929065 36 18270380785496893720 25147074 1 18114734963525576154 255183 451 17552636263811585287 266924 1 18187917383454391554 283562 15 18335699464141415299 4409770 3 18411975863273385975 469060 322 18266479726947257675 5080951 261 16342837950713118966 5104073 3 18187070751438174800 5171179 24 17986659579740463633 5486654 2 18341891832457382605 550186 7 18130507452908583453 59755656 520 18265050232934656756 7164475 11 18411420622538600806 7226269 152 18335700606396916215 7237137 82 18410292544634998260 7808743 9 18339360760526104912 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 534.83 12.44 5.28 1.17 16.3 4.62 -0.12 2.24 -1.57 -10.58 0.4 0.17 -0.35 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1155.193 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 289 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 61 83 7 69 29 89 44 90 62 11 32 9 31 23 47 35 95 54 64 81 34 38 56 53 86 93 43 42 24 76 96 51 15 63 84 18 10 36 65 49 46 57 45 59 82 48 78 94 67 39 30 26 66 74 13 75 5 60 85 88 25 72 77 17 2 52 37 79 20 8 19 4 12 55 92 3 14 91 22 70 28 16 40 27 71 21 87 68 41 80 6 50 58 33 73 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 11 0.27 12 0.12 13 0.54 14 -0.15 15 0.16 16 0.09 18 0.31 19 -0.15 2 -0.64 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.17 4 -0.62 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 donor 1 4 acceptor 6 16 19 20 25 26 27 rings 6 17 18 21 22 23 24 rings 6 4 12 14 15 17 18 rings 6 5 6 7 8 9 10 rings 27 0 0 0 0 0 0 0 1 1