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-2.6077 1.5322 0.2102 1.1409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC9400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.8236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17176877099639667466 105312 117 16153717522080772651 11062273 19 18410863179424992724 11136131 41 18338509850965053986 11578080 2 16154847927772084988 12202916 173 18333723629552016234 12892183 10 9799689303386744289 1361 2 18126004012511734152 13757389 114 15884034446616580562 1454969 45 18411707612875772988 15082195 135 18335433365627412924 15163728 17 14490480729446288163 15183329 4 16370442245967280566 17909252 39 18200311160021598793 19315092 285 17561086951104487160 19958102 18 18190741934241733807 21458453 9 12103266265963910415 22393880 68 18114454622246190561 23559900 14 18411981343029546752 23572383 38 18337111262619451530 249057 3 18053392006715110585 3459 83 18340772546620593817 4015057 19 18412271648406374672 4098825 35 18413106174338579181 439807 62 18057882636306320679 44317340 157 18411705413319838729 46194498 28 18189894400193084013 5283173 99 18041839631278484849 5326457 24 18201439228744098205 9709674 26 18263945309806232946 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.55 14.96 4.47 2.14 6.04 0.28 -1.23 -4.6 7.4 -5.36 1.13 1.24 -0.86 1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1368.349 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 16 32 42 31 26 30 18 37 39 28 15 20 33 14 11 41 40 36 21 23 27 34 38 24 2 7 8 10 17 29 35 9 13 22 19 5 12 3 6 4 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.3 25 0.28 26 0.56 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.56 55 0.37 58 0.4 59 0.4 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 20 21 22 23 rings 6 4 19 24 25 27 29 rings 6 5 26 28 30 31 32 rings 37 15 14 1 0 0 0 0 1 2