PC-Compounds ::= { { id { id cid 70219756 }, 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 }, element { o, o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 12, 8, 14, 10, 27, 12, 30, 13, 33, 15, 9, 15, 26, 9, 10, 19, 12, 20, 11, 21, 13, 22, 23, 24, 25, 16, 28, 29, 17, 18, 31, 32, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 4, below 23, parity counterclockwise, 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, 37, 38, 39 }, conformers { { x { { -22468, 10, -4 }, { 13872, 10, -4 }, { -10678, 10, -4 }, { -13089, 10, -4 }, { -46859, 10, -4 }, { 15825, 10, -4 }, { 4856, 10, -4 }, { 1778, 10, -4 }, { 1781, 10, -4 }, { -10346, 10, -4 }, { -23236, 10, -4 }, { -11711, 10, -4 }, { -35449, 10, -4 }, { 24598, 10, -4 }, { 11633, 10, -4 }, { 37122, 10, -4 }, { 13275, 10, -4 }, { 49095, 10, -4 }, { 1171, 10, -4 }, { 9523, 10, -4 }, { -9226, 10, -4 }, { -25049, 10, -4 }, { -12077, 10, -4 }, { -34442, 10, -4 }, { -3698, 10, -3 }, { 1306, 10, -4 }, { -12034, 10, -4 }, { 2648, 10, -3 }, { 22172, 10, -4 }, { -19062, 10, -4 }, { 39301, 10, -4 }, { 35303, 10, -4 }, { -54499, 10, -4 }, { 16985, 10, -4 }, { 20464, 10, -4 }, { 3638, 10, -4 }, { 57945, 10, -4 }, { 51329, 10, -4 }, { 47267, 10, -4 } }, y { { 6516, 10, -4 }, { -12041, 10, -4 }, { -2653, 10, -3 }, { 4252, 10, -4 }, { -4579, 10, -4 }, { 31425, 10, -4 }, { 14412, 10, -4 }, { -8824, 10, -4 }, { 6016, 10, -4 }, { -12364, 10, -4 }, { -7452, 10, -4 }, { 10064, 10, -4 }, { -9434, 10, -4 }, { -13952, 10, -4 }, { 26416, 10, -4 }, { -1755, 10, -3 }, { 3323, 10, -3 }, { -19605, 10, -4 }, { -14917, 10, -4 }, { 7814, 10, -4 }, { -8045, 10, -4 }, { -12892, 10, -4 }, { 20945, 10, -4 }, { -3726, 10, -4 }, { -20001, 10, -4 }, { 1164, 10, -3 }, { -30501, 10, -4 }, { -4833, 10, -4 }, { -2208, 10, -3 }, { 9986, 10, -4 }, { -9638, 10, -4 }, { -26629, 10, -4 }, { -5905, 10, -4 }, { 26144, 10, -4 }, { 41419, 10, -4 }, { 37241, 10, -4 }, { -22189, 10, -4 }, { -10507, 10, -4 }, { -27722, 10, -4 } }, z { { -3009, 10, -4 }, { 4897, 10, -4 }, { 8264, 10, -4 }, { -24689, 10, -4 }, { 2091, 10, -4 }, { -5835, 10, -4 }, { 5653, 10, -4 }, { -1928, 10, -4 }, { -5737, 10, -4 }, { 6705, 10, -4 }, { -1, 10, -3 }, { -11748, 10, -4 }, { 8923, 10, -4 }, { -4206, 10, -4 }, { 4566, 10, -4 }, { 364, 10, -3 }, { 17888, 10, -4 }, { -5465, 10, -4 }, { -11064, 10, -4 }, { -13285, 10, -4 }, { 16713, 10, -4 }, { -9376, 10, -4 }, { -13028, 10, -4 }, { 18215, 10, -4 }, { 11315, 10, -4 }, { 14757, 10, -4 }, { -508, 10, -4 }, { -9957, 10, -4 }, { -11155, 10, -4 }, { -29784, 10, -4 }, { 10915, 10, -4 }, { 9515, 10, -4 }, { 7959, 10, -4 }, { 2535, 10, -3 }, { 16972, 10, -4 }, { 21141, 10, -4 }, { 433, 10, -4 }, { -11128, 10, -4 }, { -12579, 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 "042F77EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 33563, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60944, 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 { "10756046 70 17632289116363678421", "108231 29 18409448046790642458", "11680986 33 18044945803393439107", "12423570 1 16809279168253052053", "12507560 14 18272375260660536735", "12716301 132 17096901643302822189", "13027679 85 18337389327291908797", "14178342 30 17613720735882400035", "14817 1 10583116446318963460", "16945 1 17828765380653693581", "17804303 29 18261401039783832683", "17980427 23 17346330245536144265", "1813 80 17846506893989169030", "18785283 64 18191868048907802336", "20510252 161 18191588541099855698", "20671657 1 18199753711720388195", "21029758 11 18411138000272807075", "21041028 32 18201158762858400944", "21061003 4 18412260597354995835", "21339142 36 18264765472033800750", "22182313 1 17823395237046207239", "2297311 6 18268161864101224214", "2306618 200 17679585528477217494", "23175994 123 18341618070492426982", "23402539 116 18269550533943111438", "23419403 2 18263064617634358877", "23557571 272 18268721506845301670", "2748010 2 17968921085602928125", "3250762 1 18264199395233242606", "3286 77 18410578400873807615", "43471831 8 17617940674336573346", "458136 41 17976554023697603753", "7364860 26 18269276922855827696", "81228 2 17909844141116731608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33023, 10, -2 }, { 632, 10, -2 }, { 352, 10, -2 }, { 136, 10, -2 }, { 207, 10, -2 }, { 365, 10, -2 }, { -47, 10, -2 }, { -558, 10, -2 }, { 22, 10, -2 }, { 275, 10, -2 }, { 137, 10, -2 }, { -4, 10, -1 }, { 61, 10, -2 }, { 98, 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 { 649737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1949, 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, 19, 22, 17, 3, 10, 6, 24, 23, 15, 11, 5, 8, 2, 9, 20, 18, 12, 13, 7, 16, 21, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "15 0.57", "17 0.06", "2 -0.56", "26 0.37", "27 0.4", "3 -0.68", "30 0.4", "33 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 72, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }