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11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436804600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.2599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11098148713135338007 10319926 262 13190347863580546161 10533779 1 18046346603178922260 10595046 47 17988646259284815425 10692045 39 10665220437193141825 10811444 77 17750239268983374060 11408170 132 18059284376213977753 11761917 116 17914885677325860127 11761917 142 14708306064931299871 11961588 58 18343025527407536058 12422481 6 12107778610065327395 12633257 1 15937826331677923180 13673619 4 14549024281727384873 13690498 29 16486977272109970729 13782708 43 14261342549515523925 13878862 14 17749104487716308006 14251732 14 16773803597017761961 14251764 30 13758076294467301553 14347424 109 7925911465608232982 14528608 73 18131078121234739632 14767858 380 18060138756091525417 15082195 135 18272370910206643904 15350500 55 17313953047272436380 15352257 5 13542463181042005565 15669420 48 16200152140659294280 16120349 189 18044102478576399916 16994733 274 17822002091722348829 18335252 114 18409172121824450900 20157964 124 18186802469904846354 20281389 69 11674886572270507031 20511986 3 16733260231330909419 20554085 129 15357969084502830785 20567600 254 17895202138370324872 20715895 44 16877664577985158772 21033648 29 16370733642291902456 21150785 3 18342454868140623709 21196832 93 18198621224046734023 21344244 181 14261357976674120260 21365058 113 14261357980968756344 21781051 124 15769781260111497878 21792934 111 13262662713743860487 21859007 373 11098392834491987683 22149856 69 16845298198675374771 2303208 19 14117516515458980617 23081809 10 18059577941069108147 23522609 53 17559702593030119785 23559900 14 17845356874073493377 249057 25 18270685255775648880 2838139 119 18337968822134873512 34797466 226 18334013869902895087 4072396 5 14273454773390297594 44249763 50 16733266841602231275 474 4 18335151916488889128 504579 68 18343026570805105350 5104073 3 11819575747769590441 5283384 27 17967816106508703612 5470011 282 18410007737676263231 563151 248 9367338250518851573 6058803 2 17699864920470563131 6700243 42 16270827553417100488 70634741 139 18261678190250878355 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.8 20.71 2.43 2.16 24.59 0.05 -0.31 7.54 13.8 -4.73 0.34 1.07 0.63 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1088.763 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 73 55 45 65 60 68 86 22 80 61 25 41 67 44 87 93 42 29 59 23 69 83 64 24 51 77 98 48 92 74 38 66 70 13 54 89 8 47 82 58 2 53 46 78 49 21 28 72 56 79 30 97 62 19 75 94 7 63 33 76 90 9 39 36 31 84 32 81 91 10 26 34 15 17 37 14 57 27 88 40 50 5 85 95 18 6 4 43 35 71 96 11 16 3 12 52 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 22 -0.11 23 0.06 24 0.44 25 0.57 3 -0.65 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 45 0.15 46 0.37 5 -0.57 6 -0.85 7 -0.57 8 -0.49 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 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 23 26 27 hydrophobe 5 2 7 21 22 24 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 5