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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 67.611 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272934917033197667 10411042 1 18123187893446917858 10595046 47 18411139125807712577 10673678 19 18117289257912896732 11135609 187 18339083821742026408 11497681 19 18339635750750902447 11524674 6 16200147717037989999 11672396 167 18340476756581709127 11719270 70 17775282729523015495 12166972 35 18412263935030355953 12236239 1 18131350791201458857 12516196 113 18060695070278159891 12788726 201 17489597722952927736 13073987 5 18273213084542602121 13533116 47 18343018895540077257 1361 4 18341048614291955951 13685833 64 18343018865739446347 13782708 43 18187362074021092187 14251764 18 18202566190072371609 14933364 13 18410855443502394945 15082195 135 18261964058330591372 15183329 4 18338796715503196617 15352257 5 18411981364952925163 15483637 11 18196649820508680486 1577012 14 18060145319176496913 17844677 252 18337395933004565477 18335252 98 18335987571032596491 20028762 73 18130506310827869734 20612939 158 18410297982464482552 21130935 74 18272650130288932195 21267235 1 18201721704828243502 21315763 28 18409728426392306955 22149856 69 18271814501499068321 23081809 10 18273216383198668057 23522609 53 18057070006491696697 23559900 14 18340480088831914712 23569943 247 17825663348914464731 255183 451 18055642712103712566 27425 322 16951129615921223608 3004659 81 18337670824286658210 335352 9 18410296900776445110 335507 130 18411416236838752583 34797466 226 17821728359679849957 4073 2 18187087290777450507 4098825 35 18410011009966510761 439807 62 18343582941564707851 44880568 143 17676203555560143037 45377200 153 16199307767194684031 46194498 28 18113618959286732860 465052 167 18060136509871193630 54039377 194 18129945573077726022 9831232 110 18198346160770342614 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 562.25 22.18 3.19 0.91 34.37 0.46 -0.1 4.32 -4.11 -4.96 -0.64 -0.87 -0.56 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1218.162 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 16 9 17 6 2 7 10 14 8 4 11 13 19 5 18 12 3 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.53 10 0.91 11 0.12 12 0.3 13 0.03 14 0.62 16 0.03 17 0.05 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.62 24 0.09 25 0.54 26 -0.15 27 -0.15 28 0.13 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.48 8 -0.43 9 -0.43 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 1 9 donor 6 11 13 18 19 21 22 rings 6 24 26 27 28 29 30 rings 6 7 11 13 14 16 17 rings 30 0 0 0 0 0 0 0 1 14