PC-Compounds ::= { { id { id cid 54004501 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 14, 12, 5, 7, 8, 12, 6, 9, 10, 11, 6, 15, 16, 17, 18, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 7, bottom 8, below 12, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 14913, 10, -4 }, { 19306, 10, -4 }, { 1094, 10, -3 }, { -28497, 10, -4 }, { -3706, 10, -4 }, { -13994, 10, -4 }, { 20002, 10, -4 }, { 11751, 10, -4 }, { -34459, 10, -4 }, { -37615, 10, -4 }, { -28031, 10, -4 }, { 15574, 10, -4 }, { 34841, 10, -4 }, { 18974, 10, -4 }, { -6806, 10, -4 }, { -3676, 10, -4 }, { -14343, 10, -4 }, { -10623, 10, -4 }, { 16434, 10, -4 }, { 1906, 10, -3 }, { 8494, 10, -4 }, { 553, 10, -3 }, { 21936, 10, -4 }, { -34396, 10, -4 }, { -44849, 10, -4 }, { -28934, 10, -4 }, { -47814, 10, -4 }, { -38169, 10, -4 }, { -33835, 10, -4 }, { -23299, 10, -4 }, { -38167, 10, -4 }, { -22661, 10, -4 }, { 36666, 10, -4 }, { 40396, 10, -4 }, { 39001, 10, -4 }, { 17975, 10, -4 }, { 12512, 10, -4 }, { 29443, 10, -4 } }, y { { 14558, 10, -4 }, { 10064, 10, -4 }, { -774, 10, -3 }, { 21, 10, -4 }, { -7369, 10, -4 }, { -986, 10, -4 }, { -13573, 10, -4 }, { -16588, 10, -4 }, { -139, 10, -2 }, { 77, 10, -2 }, { 7754, 10, -4 }, { 6501, 10, -4 }, { -14577, 10, -4 }, { 28134, 10, -4 }, { -17629, 10, -4 }, { -192, 10, -3 }, { -669, 10, -3 }, { 9102, 10, -4 }, { -23601, 10, -4 }, { -7483, 10, -4 }, { -26822, 10, -4 }, { -12706, 10, -4 }, { -17057, 10, -4 }, { -19968, 10, -4 }, { -13143, 10, -4 }, { -1936, 10, -3 }, { 8578, 10, -4 }, { 259, 10, -3 }, { 17827, 10, -4 }, { 1997, 10, -4 }, { 10109, 10, -4 }, { 17247, 10, -4 }, { -21696, 10, -4 }, { -18115, 10, -4 }, { -4875, 10, -4 }, { 33412, 10, -4 }, { 32967, 10, -4 }, { 2853, 10, -3 } }, z { { 6546, 10, -4 }, { -1558, 10, -3 }, { -104, 10, -3 }, { 314, 10, -4 }, { 4324, 10, -4 }, { -519, 10, -3 }, { 10182, 10, -4 }, { -13625, 10, -4 }, { 2949, 10, -4 }, { -9407, 10, -4 }, { 13645, 10, -4 }, { -4467, 10, -4 }, { 6796, 10, -4 }, { 4552, 10, -4 }, { 6642, 10, -4 }, { 13825, 10, -4 }, { -14545, 10, -4 }, { -7882, 10, -4 }, { 12874, 10, -4 }, { 19267, 10, -4 }, { -11471, 10, -4 }, { -21756, 10, -4 }, { -17623, 10, -4 }, { -6173, 10, -4 }, { 636, 10, -3 }, { 10661, 10, -4 }, { -55, 10, -2 }, { -19083, 10, -4 }, { -11197, 10, -4 }, { 21664, 10, -4 }, { 17109, 10, -4 }, { 12572, 10, -4 }, { -1301, 10, -4 }, { 15545, 10, -4 }, { 393, 10, -3 }, { 14074, 10, -4 }, { -2836, 10, -4 }, { 1397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03380B1500000001" }, { 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 { 337491, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25409, 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 { "10219947 1 18200021851024520274", "124424 183 18042396941902676283", "12932764 1 18114194020768275411", "13134695 92 18265597828284990604", "13296908 3 17676211282031727611", "13922767 16 18262789675434572311", "14344429 50 18411700989207825758", "14993402 34 18272367551653202414", "15775835 57 18337955700408066157", "16945 1 18130796637451731975", "17041 49 18338801096011187833", "17357990 137 17917164826620106881", "18186145 218 18272661185386779393", "192875 21 18200579312125593521", "20388701 513 17980475664172991256", "20511035 2 18262800803869214854", "20559304 39 18202007607493989947", "20653091 64 18261116253165504978", "20671657 1 18338238292313695940", "20711985 327 18269271275047887730", "21501502 16 18335145331724022195", "21524375 3 17980484786562585268", "230 275 18130503144945680096", "23557571 272 15913039885906327065", "305870 269 18265888253942092360", "3248919 1 18130791123025064103", "3286 77 18334852835824157303", "7364860 26 18411698824517928346", "74978 22 18411138013600716699", "8030462 33 17346322557660624239", "81228 2 17618511978027622672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27637, 10, -2 }, { 604, 10, -2 }, { 221, 10, -2 }, { 128, 10, -2 }, { 41, 10, -1 }, { 129, 10, -2 }, { 17, 10, -2 }, { -62, 10, -2 }, { -56, 10, -2 }, { -178, 10, -2 }, { -22, 10, -2 }, { -1, 10, -1 }, { -2, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 521136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 70, 68, 12, 13, 63, 46, 53, 15, 21, 66, 20, 18, 40, 64, 60, 67, 31, 58, 17, 59, 38, 2, 37, 47, 52, 27, 10, 22, 44, 35, 69, 6, 42, 51, 14, 36, 50, 30, 62, 32, 34, 11, 49, 25, 8, 45, 33, 65, 9, 56, 19, 48, 16, 5, 57, 23, 4, 61, 26, 3, 54, 28, 7, 43, 41, 55, 24, 29 } } } } }, 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 { "5", "1 -0.43", "12 0.66", "14 0.28", "2 -0.57", "3 0.06" } }, { 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 { 6, 10, 0 } }, { 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 { "5", "1 13 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "4 4 9 10 11 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 14, 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 } } }