PC-Compounds ::= { { id { id cid 60608662 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 13, 11, 19, 9, 10, 11, 16, 19, 42, 17, 27, 28, 8, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 12, 37, 38, 14, 20, 19, 22, 16, 18, 21, 39, 40, 18, 23, 41, 25, 43, 24, 44, 26, 45, 24, 46, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, 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, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -12248, 10, -4 }, { 996, 10, -3 }, { -1876, 10, -3 }, { 572, 10, -3 }, { -11306, 10, -4 }, { 38286, 10, -4 }, { 6541, 10, -4 }, { 17614, 10, -4 }, { -2933, 10, -4 }, { 1908, 10, -3 }, { 2237, 10, -4 }, { -11983, 10, -4 }, { -28761, 10, -4 }, { -30933, 10, -4 }, { 12423, 10, -4 }, { -136, 10, -4 }, { 31147, 10, -4 }, { 19483, 10, -4 }, { -19976, 10, -4 }, { -39604, 10, -4 }, { 17029, 10, -4 }, { -43951, 10, -4 }, { 35753, 10, -4 }, { 28693, 10, -4 }, { -52622, 10, -4 }, { -54796, 10, -4 }, { 50418, 10, -4 }, { 33625, 10, -4 }, { 10592, 10, -4 }, { 1644, 10, -4 }, { 14343, 10, -4 }, { 26925, 10, -4 }, { -10035, 10, -4 }, { -8431, 10, -4 }, { 25775, 10, -4 }, { 22652, 10, -4 }, { -15154, 10, -4 }, { -18813, 10, -4 }, { 1342, 10, -4 }, { -2724, 10, -4 }, { 1558, 10, -3 }, { -12838, 10, -4 }, { -38171, 10, -4 }, { 11617, 10, -4 }, { -45811, 10, -4 }, { 4476, 10, -3 }, { 32275, 10, -4 }, { -61067, 10, -4 }, { -64932, 10, -4 }, { 54764, 10, -4 }, { 58093, 10, -4 }, { 48437, 10, -4 }, { 40236, 10, -4 }, { 23686, 10, -4 }, { 33372, 10, -4 } }, y { { 3121, 10, -4 }, { 27491, 10, -4 }, { -11469, 10, -4 }, { 26467, 10, -4 }, { -22879, 10, -4 }, { -12058, 10, -4 }, { 24022, 10, -4 }, { 33523, 10, -4 }, { 24095, 10, -4 }, { 30401, 10, -4 }, { 25327, 10, -4 }, { 2108, 10, -3 }, { -656, 10, -4 }, { -8535, 10, -4 }, { -21283, 10, -4 }, { -29473, 10, -4 }, { -12869, 10, -4 }, { -2048, 10, -3 }, { -1421, 10, -3 }, { 4531, 10, -4 }, { -14472, 10, -4 }, { -11226, 10, -4 }, { -6059, 10, -4 }, { -686, 10, -3 }, { 1842, 10, -4 }, { -6038, 10, -4 }, { -4175, 10, -4 }, { -19158, 10, -4 }, { 13991, 10, -4 }, { 27179, 10, -4 }, { 43902, 10, -4 }, { 32094, 10, -4 }, { 32409, 10, -4 }, { 14714, 10, -4 }, { 21923, 10, -4 }, { 38934, 10, -4 }, { 25285, 10, -4 }, { 24956, 10, -4 }, { -39102, 10, -4 }, { -31667, 10, -4 }, { -25914, 10, -4 }, { -24686, 10, -4 }, { 10663, 10, -4 }, { -14985, 10, -4 }, { -17366, 10, -4 }, { -1, 10, -4 }, { -1552, 10, -4 }, { 5871, 10, -4 }, { -8138, 10, -4 }, { -4521, 10, -4 }, { -7955, 10, -4 }, { 6383, 10, -4 }, { -1755, 10, -3 }, { -15686, 10, -4 }, { -29972, 10, -4 } }, z { { -15348, 10, -4 }, { -21112, 10, -4 }, { 21653, 10, -4 }, { 1577, 10, -4 }, { 2893, 10, -4 }, { -16404, 10, -4 }, { 25004, 10, -4 }, { 20621, 10, -4 }, { 13089, 10, -4 }, { 5808, 10, -4 }, { -11758, 10, -4 }, { -14422, 10, -4 }, { -9474, 10, -4 }, { 1828, 10, -4 }, { 8472, 10, -4 }, { 9268, 10, -4 }, { -4266, 10, -4 }, { -3532, 10, -4 }, { 9605, 10, -4 }, { -1655, 10, -3 }, { 19742, 10, -4 }, { 6056, 10, -4 }, { 7002, 10, -4 }, { 19006, 10, -4 }, { -12322, 10, -4 }, { -1019, 10, -4 }, { -1727, 10, -3 }, { -28149, 10, -4 }, { 26572, 10, -4 }, { 34257, 10, -4 }, { 21976, 10, -4 }, { 26171, 10, -4 }, { 13729, 10, -4 }, { 12186, 10, -4 }, { 408, 10, -3 }, { -34, 10, -4 }, { -24023, 10, -4 }, { -6823, 10, -4 }, { 4248, 10, -4 }, { 19691, 10, -4 }, { -12087, 10, -4 }, { -6988, 10, -4 }, { -25414, 10, -4 }, { 29151, 10, -4 }, { 14832, 10, -4 }, { 6943, 10, -4 }, { 27779, 10, -4 }, { -17836, 10, -4 }, { 2268, 10, -4 }, { -27322, 10, -4 }, { -10425, 10, -4 }, { -15103, 10, -4 }, { -36739, 10, -4 }, { -31187, 10, -4 }, { -26401, 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 "039CD09600000001" }, { 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 { 848156, 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 { 35522, 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 { "10119406 146 11270693445169496109", "10498660 4 18113907009051589638", "11112241 14 17628627850128669072", "11112662 9 16481080388880415073", "12156800 1 16621301226987327056", "12422481 6 17903600268033746624", "12522641 24 18270688688261698267", "12596599 1 18059564823891319823", "12788726 201 18116151077950314613", "13149001 5 18339087110737266498", "13402501 40 18262785359071795200", "13615921 28 17843992405000811737", "13726171 33 17168143382380546005", "14251757 17 18042139793805269052", "14713325 29 17268365929105376158", "14932702 115 17973432218271191901", "15003188 3 18341607131273962675", "15210252 30 18261120625436956956", "15403338 16 15338282212589924391", "15721738 202 17412431974139194143", "17357779 13 18343586213723242834", "17492 54 17821739320731476644", "1813 80 17704067361359964071", "20600515 1 18337965514634976518", "20691752 17 17169245209274826707", "20715895 44 16302299854449633799", "20764821 26 17824518971772781983", "23559900 14 18114177584113180597", "2818148 4 17767975233473783314", "35225 105 17476656277519820912", "469060 322 18115317657005885192", "508706 21 17898850411855387155", "5265222 85 17255133762101118804", "6823239 73 17895472639315275825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 865, 10, -2 }, { 396, 10, -2 }, { 263, 10, -2 }, { 665, 10, -2 }, { 312, 10, -2 }, { 29, 10, -2 }, { -408, 10, -2 }, { 376, 10, -2 }, { -263, 10, -2 }, { -114, 10, -2 }, { -18, 10, -1 }, { 4, 10, -1 }, { 189, 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 { 1152156, 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 { 3173, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 29, 72, 66, 31, 48, 77, 56, 18, 62, 9, 76, 59, 61, 63, 80, 24, 19, 69, 27, 43, 51, 73, 16, 86, 52, 36, 82, 79, 15, 39, 68, 35, 54, 7, 57, 67, 49, 22, 53, 41, 85, 81, 38, 11, 46, 23, 71, 55, 20, 5, 32, 3, 6, 44, 34, 47, 37, 42, 21, 45, 70, 13, 40, 12, 26, 64, 84, 2, 8, 17, 10, 78, 58, 74, 83, 50, 25, 28, 14, 65, 30, 75, 60, 4 } } } } }, 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 { "35", "1 -0.33", "10 0.3", "11 0.57", "12 0.29", "13 0.1", "14 0.09", "15 -0.14", "16 0.44", "17 0.1", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "3 -0.57", "4 -0.66", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.84", "9 0.3" } }, { 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 { 1, 10, 1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 cation", "5 4 7 8 9 10 rings", "6 13 14 20 22 25 26 rings", "6 15 17 18 21 23 24 rings" } } }, count { heavy-atom 28, 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 2 } } }