PC-Compounds ::= { { id { id cid 27139 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 14, 14, 14, 6, 16, 8, 15, 22, 7, 8, 17, 9, 10, 18, 19, 11, 20, 12, 21, 13, 14, 13, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 17, 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 }, conformers { { x { { -25239, 10, -4 }, { -40303, 10, -4 }, { -27903, 10, -4 }, { 2177, 10, -3 }, { 39483, 10, -4 }, { 19989, 10, -4 }, { 5556, 10, -4 }, { 25331, 10, -4 }, { -3898, 10, -4 }, { 151, 10, -3 }, { -17395, 10, -4 }, { -11988, 10, -4 }, { -2144, 10, -3 }, { -27505, 10, -4 }, { 44407, 10, -4 }, { 17623, 10, -4 }, { 26061, 10, -4 }, { 19811, 10, -4 }, { 23755, 10, -4 }, { -897, 10, -4 }, { 875, 10, -3 }, { 44862, 10, -4 }, { -15137, 10, -4 }, { -31906, 10, -4 }, { 39057, 10, -4 }, { 4352, 10, -3 }, { 54989, 10, -4 }, { 21347, 10, -4 }, { 21872, 10, -4 }, { 6725, 10, -4 } }, y { { -21957, 10, -4 }, { -6438, 10, -4 }, { -12015, 10, -4 }, { 5408, 10, -4 }, { -9346, 10, -4 }, { 5734, 10, -4 }, { 7919, 10, -4 }, { -7373, 10, -4 }, { -1615, 10, -4 }, { 19498, 10, -4 }, { 43, 10, -3 }, { 21543, 10, -4 }, { 12009, 10, -4 }, { -9759, 10, -4 }, { -21626, 10, -4 }, { 17587, 10, -4 }, { 1398, 10, -3 }, { -15924, 10, -4 }, { -7221, 10, -4 }, { -10615, 10, -4 }, { 27023, 10, -4 }, { -1438, 10, -4 }, { 30561, 10, -4 }, { 13782, 10, -4 }, { -30376, 10, -4 }, { -21378, 10, -4 }, { -22916, 10, -4 }, { 17691, 10, -4 }, { 2627, 10, -3 }, { 18353, 10, -4 } }, z { { 3312, 10, -4 }, { 1053, 10, -4 }, { -15845, 10, -4 }, { -14685, 10, -4 }, { 2599, 10, -4 }, { -461, 10, -4 }, { 2593, 10, -4 }, { 5651, 10, -4 }, { -1189, 10, -4 }, { 9235, 10, -4 }, { 1671, 10, -4 }, { 12094, 10, -4 }, { 8313, 10, -4 }, { -2379, 10, -4 }, { 8653, 10, -4 }, { -20615, 10, -4 }, { 3532, 10, -4 }, { 1572, 10, -4 }, { 16511, 10, -4 }, { -6497, 10, -4 }, { 12243, 10, -4 }, { 6133, 10, -4 }, { 17264, 10, -4 }, { 10628, 10, -4 }, { 482, 10, -3 }, { 19564, 10, -4 }, { 6179, 10, -4 }, { -30905, 10, -4 }, { -1547, 10, -3 }, { -21168, 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 "00006A0300000001" }, { 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 { 337507, 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 { 20297, 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 18190438537900429676", "11769659 78 18409163286422127378", "12553582 1 17988091104934718511", "13083527 12 17057776745761659589", "13296909 8 18129090135391965056", "13583140 156 16986566699833754970", "14115302 16 18334576862763693903", "16945 1 17916041082924360665", "17977361 122 18339356366605801563", "1813 80 17970079846410346206", "18186145 218 15430028894490247061", "19107657 9 11963655704196952063", "20671657 53 17822289063755544614", "20711985 344 17843995635069685465", "20871998 184 17775001237197155812", "21452121 71 18411983568202310264", "21650355 55 18129092330136279384", "22112679 90 18339659849190069968", "232386 152 18343866610573452200", "23402539 116 17773581733864496441", "23557571 272 17346049878618920576", "23559900 14 18271514309381825128", "23598291 2 18116169795713143988", "2748010 2 17916586586989670417", "3086196 2 18130214961588450520", "5902787 121 17987799760038531351", "621550 5 13915186567417219600", "6992083 37 18046075860744117496", "7615 1 18335152981071501316", "77492 1 18262817184964139604", "81228 2 17916887728442164753", "88987 49 17915759590794212760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2966, 10, -1 }, { 65, 10, -1 }, { 231, 10, -2 }, { 14, 10, -1 }, { 358, 10, -2 }, { 6, 10, -2 }, { 7, 10, -1 }, { 513, 10, -2 }, { -63, 10, -2 }, { -5, 10, -2 }, { -22, 10, -2 }, { 35, 10, -2 }, { -66, 10, -2 }, { -178, 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 { 607148, 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 { 1739, 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, 23, 22, 4, 7, 27, 25, 19, 16, 13, 17, 18, 14, 5, 6, 9, 20, 24, 8, 10, 21, 26, 11, 3, 12, 28, 15, 2 } } } } }, 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 { "21", "1 -0.34", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 1.16", "15 0.27", "16 0.28", "2 -0.34", "20 0.15", "21 0.15", "22 0.36", "23 0.15", "24 0.15", "3 -0.34", "4 -0.56", "5 -0.9", "6 0.42", "7 -0.14", "8 0.27", "9 -0.15" } }, { 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 { 5, 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 { "4", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }