PC-Compounds ::= { { id { id cid 1641 }, 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 }, element { cl, p, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 3, 4, 5, 8, 27, 28, 10, 23, 24, 8, 9, 10, 16, 17, 18, 11, 12, 19, 20, 13, 21, 14, 22, 15, 25, 15, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 16, parity any, 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 }, conformers { { x { { 4703, 10, -3 }, { -19591, 10, -4 }, { -304, 10, -2 }, { -27888, 10, -4 }, { -6736, 10, -4 }, { -2881, 10, -3 }, { -8914, 10, -4 }, { -17671, 10, -4 }, { 5282, 10, -4 }, { -15257, 10, -4 }, { 14109, 10, -4 }, { 8871, 10, -4 }, { 2711, 10, -3 }, { 21872, 10, -4 }, { 30993, 10, -4 }, { -8296, 10, -4 }, { -13237, 10, -4 }, { -27605, 10, -4 }, { -15763, 10, -4 }, { -9179, 10, -4 }, { 11164, 10, -4 }, { 2118, 10, -4 }, { -35113, 10, -4 }, { -2899, 10, -3 }, { 34108, 10, -4 }, { 24748, 10, -4 }, { -33089, 10, -4 }, { -30082, 10, -4 } }, y { { -7301, 10, -4 }, { -13653, 10, -4 }, { -22702, 10, -4 }, { -7331, 10, -4 }, { -20286, 10, -4 }, { 23687, 10, -4 }, { 11942, 10, -4 }, { 492, 10, -4 }, { 7069, 10, -4 }, { 19078, 10, -4 }, { 6388, 10, -4 }, { 3477, 10, -4 }, { 1914, 10, -4 }, { -997, 10, -4 }, { -1778, 10, -4 }, { 19486, 10, -4 }, { -3447, 10, -4 }, { 4107, 10, -4 }, { 12965, 10, -4 }, { 27831, 10, -4 }, { 9227, 10, -4 }, { 3718, 10, -4 }, { 15737, 10, -4 }, { 28537, 10, -4 }, { 1351, 10, -4 }, { -3887, 10, -4 }, { -31308, 10, -4 }, { -12983, 10, -4 } }, z { { 4368, 10, -4 }, { -5, 10, -4 }, { -7775, 10, -4 }, { 12255, 10, -4 }, { 3476, 10, -4 }, { 346, 10, -3 }, { -5762, 10, -4 }, { -11101, 10, -4 }, { -3191, 10, -4 }, { 6364, 10, -4 }, { -13768, 10, -4 }, { 9636, 10, -4 }, { -11415, 10, -4 }, { 11991, 10, -4 }, { 1465, 10, -4 }, { -13751, 10, -4 }, { -20337, 10, -4 }, { -13953, 10, -4 }, { 15382, 10, -4 }, { 8967, 10, -4 }, { -23825, 10, -4 }, { 18095, 10, -4 }, { 2582, 10, -4 }, { -55, 10, -2 }, { -19714, 10, -4 }, { 22068, 10, -4 }, { -3915, 10, -4 }, { 19964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000066900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 8593, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35556, 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 { "11578080 2 17824236375752319549", "11769659 78 18334005108338448790", "124424 183 17417521398757572680", "12500047 106 18269267963665103728", "13538477 17 18261399922670427021", "14289901 80 18341042008705354440", "14617773 55 18189067523676494092", "15279307 12 18189333468114649346", "15906896 17 18261965050715313649", "16752209 62 18334564755388186047", "16945 1 18343026600721949269", "19049666 15 17416420761468446748", "19422 9 17822587056960087192", "20279233 1 17418090975682066572", "20361792 2 18196369445211330975", "21501502 16 18338240461404309156", "22112679 90 18114473300774234988", "232386 152 18335706061200106300", "23402539 116 18200863012000936941", "23526113 38 17202481091971345444", "23559900 14 18129658575046936906", "23598291 2 17894642435037627052", "2748010 2 16888341664761295804", "276578 36 17981616970038224169", "427121 178 17554082890527331057", "568465 68 17132119082313236950", "6992083 37 18041565732666204748", "77492 1 17894635846420676892", "81228 2 18341335569509117145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29182, 10, -2 }, { 611, 10, -2 }, { 203, 10, -2 }, { 127, 10, -2 }, { 464, 10, -2 }, { 22, 10, -2 }, { 1, 10, -1 }, { 156, 10, -2 }, { -63, 10, -2 }, { -261, 10, -2 }, { -11, 10, -2 }, { 14, 10, -2 }, { -8, 10, -2 }, { -62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 573301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 10, 7, 8, 5, 2, 6, 9, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.27", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 1.24", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.5", "28 0.5", "3 -0.77", "4 -0.77", "5 -0.7", "6 -0.99", "7 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 2 3 4 5 anion", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }