PC-Compounds ::= { { id { id cid 60006798 }, atoms { aid { 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 }, element { f, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 7, 10, 33, 10, 12, 10, 16, 6, 13, 19, 14, 8, 9, 28, 9, 29, 30, 31, 32, 12, 13, 14, 15, 17, 18, 16, 34, 36, 21, 35, 22, 23, 20, 37, 21, 24, 38, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 42127, 10, -4 }, { 26983, 10, -4 }, { 8332, 10, -4 }, { 14446, 10, -4 }, { -28258, 10, -4 }, { -18033, 10, -4 }, { 30165, 10, -4 }, { 38212, 10, -4 }, { 441, 10, -2 }, { 16048, 10, -4 }, { -10359, 10, -4 }, { -2022, 10, -4 }, { -23789, 10, -4 }, { -7413, 10, -4 }, { -4753, 10, -4 }, { 3904, 10, -4 }, { -33242, 10, -4 }, { 5408, 10, -4 }, { -41615, 10, -4 }, { -50605, 10, -4 }, { -46068, 10, -4 }, { 1193, 10, -3 }, { 11292, 10, -4 }, { -65034, 10, -4 }, { 24334, 10, -4 }, { 23695, 10, -4 }, { 30216, 10, -4 }, { 22152, 10, -4 }, { 35366, 10, -4 }, { 42101, 10, -4 }, { 51947, 10, -4 }, { 4525, 10, -3 }, { 32608, 10, -4 }, { -1304, 10, -3 }, { -30146, 10, -4 }, { 2573, 10, -4 }, { -44162, 10, -4 }, { -53339, 10, -4 }, { 7489, 10, -4 }, { 6385, 10, -4 }, { -71408, 10, -4 }, { -67729, 10, -4 }, { -67329, 10, -4 }, { 2941, 10, -3 }, { 28286, 10, -4 } }, y { { -3691, 10, -3 }, { 28918, 10, -4 }, { 15339, 10, -4 }, { 33081, 10, -4 }, { -10133, 10, -4 }, { -1911, 10, -3 }, { 21953, 10, -4 }, { 9289, 10, -4 }, { 21917, 10, -4 }, { 25616, 10, -4 }, { 1538, 10, -4 }, { 12458, 10, -4 }, { 259, 10, -3 }, { -11991, 10, -4 }, { 19341, 10, -4 }, { 29658, 10, -4 }, { 13206, 10, -4 }, { -1844, 10, -3 }, { -12581, 10, -4 }, { -2567, 10, -4 }, { 1077, 10, -3 }, { -18434, 10, -4 }, { -24683, 10, -4 }, { -4314, 10, -4 }, { -24672, 10, -4 }, { -30922, 10, -4 }, { -30917, 10, -4 }, { 22741, 10, -4 }, { 1513, 10, -4 }, { 5646, 10, -4 }, { 26744, 10, -4 }, { 22634, 10, -4 }, { 36732, 10, -4 }, { 16922, 10, -4 }, { 23234, 10, -4 }, { 35625, 10, -4 }, { -22758, 10, -4 }, { 18828, 10, -4 }, { -13679, 10, -4 }, { -24755, 10, -4 }, { -1614, 10, -4 }, { 2019, 10, -4 }, { -14676, 10, -4 }, { -2468, 10, -3 }, { -35773, 10, -4 } }, z { { -6118, 10, -4 }, { 5273, 10, -4 }, { 998, 10, -4 }, { -1412, 10, -3 }, { 3281, 10, -4 }, { 2999, 10, -4 }, { 17688, 10, -4 }, { 17685, 10, -4 }, { 23256, 10, -4 }, { -3026, 10, -4 }, { -3049, 10, -4 }, { -7159, 10, -4 }, { -391, 10, -4 }, { -798, 10, -4 }, { -18803, 10, -4 }, { -21812, 10, -4 }, { -623, 10, -4 }, { -2175, 10, -4 }, { 6672, 10, -4 }, { 647, 10, -3 }, { 2653, 10, -4 }, { -14506, 10, -4 }, { 8824, 10, -4 }, { 9966, 10, -4 }, { -15838, 10, -4 }, { 7492, 10, -4 }, { -4839, 10, -4 }, { 2497, 10, -3 }, { 24665, 10, -4 }, { 8254, 10, -4 }, { 17562, 10, -4 }, { 34001, 10, -4 }, { 2082, 10, -4 }, { -25345, 10, -4 }, { -3357, 10, -4 }, { -30773, 10, -4 }, { 9393, 10, -4 }, { 2528, 10, -4 }, { -23219, 10, -4 }, { 18529, 10, -4 }, { 1479, 10, -4 }, { 18485, 10, -4 }, { 12675, 10, -4 }, { -25438, 10, -4 }, { 16055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0393A18E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 73521, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40706, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 15724212177050703292", "11578080 2 17313933109353162439", "11582403 64 16629676400171479704", "11725454 13 16557906886822763417", "12156800 1 14709778504311147528", "12293681 160 16394060542191310148", "12403259 226 17977383837270554366", "12422481 6 18266152025221611928", "12633257 1 17459739505226262489", "12741549 16 17199935666566113010", "12788726 201 17464264828814631355", "12839892 36 18050003591277720843", "13140716 1 18120373417591905985", "133893 2 18122940644066992121", "13402501 40 18410570666038712274", "14178342 30 18194118744803882167", "14739800 52 17489873747937809057", "14790565 3 16893147595785524397", "15274700 242 17172321647753646216", "15420108 30 18129369552910860766", "1979834 28 18410009982999893889", "20510252 161 17543636326997848966", "20600515 1 17766019206550996757", "20739085 24 18041559264292761820", "21033648 29 17128719207998606147", "21792934 111 18335992996204071785", "21859007 373 17750781166098606997", "22182313 1 18115574973055228757", "23366157 5 18114474456331336679", "23419403 2 18195796384588630900", "23559900 14 18260841388723984315", "23728640 28 17547563138693066554", "27425 322 15579526367935620252", "3411729 13 18343018908446091395", "3493558 16 17272013051612270217", "352729 6 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 11, 8, 15, 13, 2, 10, 6, 4, 17, 12, 14, 7, 3, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "42", "1 -0.19", "10 0.72", "11 -0.05", "12 0.36", "13 -0.2", "14 0.23", "15 -0.15", "16 0.16", "17 -0.11", "18 0.05", "19 -0.18", "2 -0.67", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.19", "28 0.1", "29 0.1", "3 -0.62", "30 0.1", "31 0.1", "32 0.1", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "44 0.15", "45 0.15", "5 0.6", "6 -0.71", "7 0.07", "8 -0.2", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 donor", "1 3 acceptor", "1 6 acceptor", "4 2 3 4 10 cation", "5 5 6 11 13 14 rings", "6 18 22 23 25 26 27 rings", "6 3 4 10 12 15 16 rings", "6 5 13 17 19 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }