PC-Compounds ::= { { id { id cid 69965528 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 7, 7, 9, 23, 5, 24, 25, 8, 17, 6, 7, 20, 8, 21, 22, 10, 11, 12, 16, 26, 14, 27, 15, 28, 14, 15, 18, 29, 30, 19, 31, 19, 35, 32, 33, 34, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 20, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -1252, 10, -4 }, { 1277, 10, -4 }, { -23342, 10, -4 }, { -18112, 10, -4 }, { -19836, 10, -4 }, { -29588, 10, -4 }, { -5521, 10, -4 }, { -26593, 10, -4 }, { 14603, 10, -4 }, { -3252, 10, -3 }, { 22555, 10, -4 }, { 19786, 10, -4 }, { 40876, 10, -4 }, { 35693, 10, -4 }, { 32923, 10, -4 }, { -29547, 10, -4 }, { -1546, 10, -3 }, { 54922, 10, -4 }, { -20863, 10, -4 }, { -20235, 10, -4 }, { -39922, 10, -4 }, { -29178, 10, -4 }, { -375, 10, -3 }, { -17362, 10, -4 }, { -32882, 10, -4 }, { -39261, 10, -4 }, { 19284, 10, -4 }, { 13687, 10, -4 }, { 418, 10, -2 }, { 36841, 10, -4 }, { -3398, 10, -3 }, { 59276, 10, -4 }, { 6129, 10, -3 }, { 55205, 10, -4 }, { -8622, 10, -4 }, { -18396, 10, -4 } }, y { { 2541, 10, -3 }, { 7602, 10, -4 }, { 3353, 10, -3 }, { -85, 10, -2 }, { 1932, 10, -3 }, { 1101, 10, -3 }, { 18039, 10, -4 }, { -3792, 10, -4 }, { 3417, 10, -4 }, { -11668, 10, -4 }, { 10172, 10, -4 }, { -7461, 10, -4 }, { -4829, 10, -4 }, { 605, 10, -3 }, { -11583, 10, -4 }, { -25251, 10, -4 }, { -21751, 10, -4 }, { -9246, 10, -4 }, { -30467, 10, -4 }, { 16092, 10, -4 }, { 12707, 10, -4 }, { 14289, 10, -4 }, { 2214, 10, -4 }, { 38777, 10, -4 }, { 34822, 10, -4 }, { -7496, 10, -4 }, { 18695, 10, -4 }, { -12819, 10, -4 }, { 1138, 10, -3 }, { -20086, 10, -4 }, { -31758, 10, -4 }, { -1363, 10, -3 }, { -801, 10, -4 }, { -16707, 10, -4 }, { -25316, 10, -4 }, { -41021, 10, -4 } }, z { { -8641, 10, -4 }, { 6427, 10, -4 }, { 4912, 10, -4 }, { -12045, 10, -4 }, { 5485, 10, -4 }, { -3005, 10, -4 }, { 208, 10, -4 }, { -263, 10, -3 }, { 4171, 10, -4 }, { 7109, 10, -4 }, { -5086, 10, -4 }, { 11199, 10, -4 }, { -288, 10, -4 }, { -7314, 10, -4 }, { 8969, 10, -4 }, { 719, 10, -3 }, { -11651, 10, -4 }, { -2674, 10, -4 }, { -2335, 10, -4 }, { 15959, 10, -4 }, { 294, 10, -4 }, { -13484, 10, -4 }, { 13445, 10, -4 }, { 11286, 10, -4 }, { 8263, 10, -4 }, { 14512, 10, -4 }, { -10869, 10, -4 }, { 18427, 10, -4 }, { -14555, 10, -4 }, { 14488, 10, -4 }, { 14667, 10, -4 }, { 6371, 10, -4 }, { -5521, 10, -4 }, { -10676, 10, -4 }, { -19284, 10, -4 }, { -2457, 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 "042B96D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 484531, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "104564 63 18413106147593095515", "10616163 171 18410576163011639266", "11370993 144 17275110518002763394", "12553582 1 18266737068202356259", "12633257 1 16558478594166859538", "12714826 92 18131077043007816864", "12757275 245 18411419492703472560", "14081887 123 18198605804501679304", "14251751 93 18409452449301049186", "15375462 189 18190183584003126771", "15415430 112 18408603643424731826", "16752209 62 18269257007314035065", "20291156 8 18264771128347324447", "20645476 183 18188766141932425125", "20681677 155 18269274569461994320", "21634736 98 18261394502848538532", "21731516 1 18196366150850108391", "221490 88 18338519746205765504", "23557571 272 18130507449294220824", "23559900 14 18342167882853247984", "23598288 3 18412548733994840085", "23728640 28 18341331111248550931", "465052 167 18194414513954500099", "5364581 5 18057298752639808816", "574716 61 17677637365782247846", "58051976 100 18336549317878281524", "90525 40 18265893566663390337", "9709674 26 18272654493991405870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 807, 10, -2 }, { 33, 10, -1 }, { 105, 10, -2 }, { 961, 10, -2 }, { 64, 10, -2 }, { -4, 10, -2 }, { -33, 10, -1 }, { -4, 10, -2 }, { -385, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 }, { -23, 10, -2 }, { -52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 781333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 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, 30, 14, 32, 21, 29, 2, 39, 33, 38, 11, 17, 16, 36, 19, 8, 34, 3, 15, 25, 5, 37, 24, 10, 40, 23, 6, 13, 27, 9, 28, 20, 7, 12, 22, 31, 18, 35, 4, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.14", "19 -0.15", "2 -0.55", "23 0.37", "24 0.36", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 0.33", "6 0.14", "7 0.57", "8 0.17", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 8 10 16 17 19 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }