PC-Compounds ::= { { id { id cid 36109 }, 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, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 5, 8, 5, 9, 4, 6, 7, 5, 20, 21, 22, 23, 24, 25, 26, 27, 28, 10, 12, 11, 13, 14, 29, 15, 30, 16, 31, 17, 32, 18, 33, 19, 34, 18, 35, 19, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 { { -725, 10, -3 }, { -4399, 10, -4 }, { -34972, 10, -4 }, { -26418, 10, -4 }, { -11733, 10, -4 }, { -34335, 10, -4 }, { -48771, 10, -4 }, { 5778, 10, -4 }, { 2245, 10, -4 }, { 10743, 10, -4 }, { -4844, 10, -4 }, { 13945, 10, -4 }, { 1603, 10, -3 }, { 2402, 10, -3 }, { 1928, 10, -4 }, { 27222, 10, -4 }, { 22801, 10, -4 }, { 32259, 10, -4 }, { 1575, 10, -3 }, { -29765, 10, -4 }, { -27054, 10, -4 }, { -10377, 10, -4 }, { -24818, 10, -4 }, { -36044, 10, -4 }, { -41938, 10, -4 }, { -55096, 10, -4 }, { -53068, 10, -4 }, { -49317, 10, -4 }, { 4418, 10, -4 }, { -15613, 10, -4 }, { 10065, 10, -4 }, { 21564, 10, -4 }, { 27936, 10, -4 }, { -3562, 10, -4 }, { 33639, 10, -4 }, { 33564, 10, -4 }, { 42595, 10, -4 }, { 21022, 10, -4 } }, y { { -15765, 10, -4 }, { 6436, 10, -4 }, { -9514, 10, -4 }, { -1478, 10, -4 }, { -2214, 10, -4 }, { -4566, 10, -4 }, { -9387, 10, -4 }, { -18819, 10, -4 }, { 17145, 10, -4 }, { -16535, 10, -4 }, { 269, 10, -2 }, { -24186, 10, -4 }, { 18177, 10, -4 }, { -19654, 10, -4 }, { 37808, 10, -4 }, { -27304, 10, -4 }, { 29087, 10, -4 }, { -25038, 10, -4 }, { 38903, 10, -4 }, { 8966, 10, -4 }, { -5362, 10, -4 }, { 1067, 10, -4 }, { -7023, 10, -4 }, { 6242, 10, -4 }, { -9498, 10, -4 }, { -15841, 10, -4 }, { 697, 10, -4 }, { -13362, 10, -4 }, { -12468, 10, -4 }, { 26226, 10, -4 }, { -25957, 10, -4 }, { 10557, 10, -4 }, { -17914, 10, -4 }, { 45458, 10, -4 }, { -31493, 10, -4 }, { 29938, 10, -4 }, { -2747, 10, -3 }, { 47398, 10, -4 } }, z { { 3778, 10, -4 }, { 11208, 10, -4 }, { -1935, 10, -4 }, { 679, 10, -3 }, { 2304, 10, -4 }, { -15683, 10, -4 }, { 2908, 10, -4 }, { 908, 10, -4 }, { 5865, 10, -4 }, { -11884, 10, -4 }, { -1069, 10, -4 }, { 10809, 10, -4 }, { 7413, 10, -4 }, { -14809, 10, -4 }, { -6519, 10, -4 }, { 7882, 10, -4 }, { 1963, 10, -4 }, { -4927, 10, -4 }, { -5002, 10, -4 }, { 7213, 10, -4 }, { 17045, 10, -4 }, { -8052, 10, -4 }, { -20486, 10, -4 }, { -16342, 10, -4 }, { -21865, 10, -4 }, { -3289, 10, -4 }, { 2899, 10, -4 }, { 13105, 10, -4 }, { -19722, 10, -4 }, { -228, 10, -3 }, { 20799, 10, -4 }, { 12826, 10, -4 }, { -2479, 10, -3 }, { -11931, 10, -4 }, { 15577, 10, -4 }, { 3142, 10, -4 }, { -7205, 10, -4 }, { -9243, 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 "00008D0D00000001" }, { 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 { 691478, 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 { 25411, 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 { "107951 10 17245268862123880136", "10871710 139 18049186396540095668", "10989021 7 18343023246600618707", "12553582 1 18266466395274207971", "12592029 89 18121218937791206011", "12788726 201 17685224880355346715", "13257819 37 17325212226222560623", "133893 2 18268728232388975803", "13681431 1 18341891883479440723", "14790565 3 17187286764441424568", "14840074 17 18049971632827037704", "15502722 9 18339360902465448443", "17357779 13 17841406182027495071", "17492 54 18264511618550784236", "1813 80 18200600185593104407", "18785283 64 18190184679335669579", "20097449 115 18339360751956950899", "20645476 183 17545037568625911828", "20671657 53 18339921515904166683", "20905425 154 18341336570331384300", "21304303 282 16747864751908214492", "21344244 246 18126277777858586198", "21524375 3 17763174040015390351", "21665056 4 17473541833550860876", "23419403 2 17970319595378570590", "23557571 272 17696744463806357482", "23598288 3 17324379410473043627", "23728640 28 17332798856754752360", "238 59 17759756641975437053", "2748010 2 18124576618489942400", "3060560 45 18121211249494297437", "3187 122 17973972130446792296", "352729 6 17834115629682625737", "57210444 14 17762070125735172668", "6138700 20 18339931527873542044", "7164475 11 17832426393075448814", "81228 2 17838901430326051411", "81539 233 18193552496452506655", "8272917 22 18339365296359332641", "90525 40 17545320138729423840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37429, 10, -2 }, { 563, 10, -2 }, { 527, 10, -2 }, { 123, 10, -2 }, { 467, 10, -2 }, { 688, 10, -2 }, { 29, 10, -2 }, { -65, 10, -1 }, { 68, 10, -2 }, { -253, 10, -2 }, { 44, 10, -2 }, { -15, 10, -2 }, { -45, 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 { 779917, 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 { 2134, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 19, 40, 26, 5, 23, 15, 31, 10, 42, 29, 39, 4, 16, 33, 21, 14, 35, 24, 17, 28, 38, 34, 20, 3, 9, 41, 11, 13, 43, 18, 25, 7, 8, 2, 30, 22, 6, 32, 27, 36, 12 } } } } }, 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 { "29", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "29 0.15", "3 -0.81", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.27", "5 0.56", "6 0.27", "7 0.27", "8 0.08", "9 0.08" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }