PC-Compounds ::= { { id { id cid 69978502 }, 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 }, element { f, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13 }, aid2 { 7, 10, 14, 14, 5, 6, 7, 8, 15, 9, 16, 12, 11, 19, 11, 20, 13, 17, 18, 22, 14, 21, 23, 24, 25 }, order { single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 1, lbottom 4, right 12, rtop 14, rbottom 21, parity any, type planar } }, 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 }, conformers { { x { { -1151, 10, -4 }, { 30691, 10, -4 }, { 24424, 10, -4 }, { -1661, 10, -3 }, { -26694, 10, -4 }, { -19679, 10, -4 }, { -2892, 10, -4 }, { -39849, 10, -4 }, { -32835, 10, -4 }, { 44496, 10, -4 }, { -4292, 10, -3 }, { 8188, 10, -4 }, { 53035, 10, -4 }, { 21798, 10, -4 }, { -24492, 10, -4 }, { -12113, 10, -4 }, { 46725, 10, -4 }, { 46571, 10, -4 }, { -47703, 10, -4 }, { -35237, 10, -4 }, { 7521, 10, -4 }, { -53164, 10, -4 }, { 50787, 10, -4 }, { 50938, 10, -4 }, { 63673, 10, -4 } }, y { { -193, 10, -2 }, { 605, 10, -3 }, { -15848, 10, -4 }, { -1159, 10, -4 }, { -964, 10, -3 }, { 11898, 10, -4 }, { -593, 10, -3 }, { -5064, 10, -4 }, { 16475, 10, -4 }, { 2299, 10, -4 }, { 7994, 10, -4 }, { 1711, 10, -4 }, { 14609, 10, -4 }, { -4094, 10, -4 }, { -19843, 10, -4 }, { 18729, 10, -4 }, { -2076, 10, -4 }, { -5076, 10, -4 }, { -11666, 10, -4 }, { 2663, 10, -3 }, { 12371, 10, -4 }, { 11554, 10, -4 }, { 19201, 10, -4 }, { 22151, 10, -4 }, { 12099, 10, -4 } }, z { { 3187, 10, -4 }, { -1235, 10, -4 }, { 2545, 10, -4 }, { 359, 10, -4 }, { -4213, 10, -4 }, { 4185, 10, -4 }, { 1139, 10, -4 }, { -496, 10, -3 }, { 3438, 10, -4 }, { -717, 10, -4 }, { -1134, 10, -4 }, { -279, 10, -4 }, { -2886, 10, -4 }, { 57, 10, -3 }, { -726, 10, -3 }, { 7954, 10, -4 }, { 9078, 10, -4 }, { -8552, 10, -4 }, { -8523, 10, -4 }, { 6453, 10, -4 }, { -2226, 10, -4 }, { -1708, 10, -4 }, { -1257, 10, -3 }, { 477, 10, -3 }, { -2552, 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 "042BC98600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 296138, 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 { 10148, 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 { "10014705 185 18333727992695748861", "12346645 44 18408603626150072995", "12932764 1 17060042749095561183", "13214271 11 18040720255938258397", "13675066 3 13190336877043282664", "13897977 58 18342460344087061773", "14252887 29 12613025073023602656", "14325111 11 18411418371648540499", "14897335 6 18408604768864665706", "15536298 74 18341613659893440350", "15669948 3 18130775768406360791", "15775835 57 18411702054190936041", "17834072 33 18343019991242131822", "18186145 218 18335985259617498174", "20279233 1 15357698573991557635", "20300324 65 18202564003480330781", "204376 136 17095246938400770186", "20645477 56 18341897406548894548", "20645477 70 17060072410888599614", "20871999 31 17560509699010268391", "23402539 116 18342450469566670172", "23402655 69 18272087175660462420", "23557571 272 17775010119437443901", "23559900 14 17915454996177339798", "3545911 37 18410295808741317860", "42 15 7997972375307866692", "441001 317 18343584062008190856", "449060 50 18333454239700665844", "474 4 17895197752924041564", "4990 188 17917718980960365614", "5104073 3 18408886200448495251", "57096353 35 18342448249416809303", "633830 44 18340206271871790911", "77779 3 18341333309992218550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2691, 10, -1 }, { 1001, 10, -2 }, { 16, 10, -1 }, { 67, 10, -2 }, { 864, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -407, 10, -2 }, { 129, 10, -2 }, { -1, 10, -1 }, { -13, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { -58, 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 { 553417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 9, 3, 20, 5, 15, 25, 2, 23, 22, 21, 10, 7, 8, 4, 24, 12, 14, 28, 26, 13, 16, 6, 11, 19, 17, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.15", "10 0.28", "11 -0.15", "12 -0.14", "14 0.71", "15 0.15", "16 0.15", "19 0.15", "2 -0.43", "20 0.15", "21 0.15", "22 0.15", "3 -0.57", "4 0.03", "5 -0.15", "6 -0.15", "7 0.12", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "2", "1 3 acceptor", "6 4 5 6 8 9 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }