PC-Compounds ::= { { id { id cid 56793684 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 4, 6, 9, 16, 5, 7, 17, 8, 18, 19, 10, 20, 21, 22, 23, 24, 11, 12, 25, 26, 27, 16, 28, 29, 13, 30, 14, 31, 15, 32, 15, 33 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, 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, 31, 32, 33 }, conformers { { x { { -59649, 10, -4 }, { 20084, 10, -4 }, { 56332, 10, -4 }, { 6517, 10, -4 }, { 523, 10, -4 }, { 2758, 10, -3 }, { 7228, 10, -4 }, { -14568, 10, -4 }, { 19591, 10, -4 }, { 42589, 10, -4 }, { -21155, 10, -4 }, { -21923, 10, -4 }, { -35094, 10, -4 }, { -35864, 10, -4 }, { -42449, 10, -4 }, { 50259, 10, -4 }, { 33, 10, -3 }, { 4223, 10, -4 }, { 3231, 10, -4 }, { 25744, 10, -4 }, { 25044, 10, -4 }, { 11798, 10, -4 }, { -2838, 10, -4 }, { 12849, 10, -4 }, { 29544, 10, -4 }, { 15651, 10, -4 }, { 13474, 10, -4 }, { 45452, 10, -4 }, { 45432, 10, -4 }, { -15546, 10, -4 }, { -16909, 10, -4 }, { -40092, 10, -4 }, { -41465, 10, -4 } }, y { { 3137, 10, -4 }, { -11224, 10, -4 }, { 17002, 10, -4 }, { -6911, 10, -4 }, { 1168, 10, -4 }, { -141, 10, -4 }, { 1159, 10, -4 }, { 1662, 10, -4 }, { -22551, 10, -4 }, { -2693, 10, -4 }, { 11905, 10, -4 }, { -8121, 10, -4 }, { 12365, 10, -4 }, { -766, 10, -3 }, { 2583, 10, -4 }, { 8319, 10, -4 }, { -15729, 10, -4 }, { 11513, 10, -4 }, { -2925, 10, -4 }, { 9329, 10, -4 }, { 1575, 10, -4 }, { 11022, 10, -4 }, { 2777, 10, -4 }, { -425, 10, -3 }, { -26895, 10, -4 }, { -20104, 10, -4 }, { -3065, 10, -3 }, { -11969, 10, -4 }, { -3788, 10, -4 }, { 196, 10, -2 }, { -16171, 10, -4 }, { 20405, 10, -4 }, { -15357, 10, -4 } }, z { { 2058, 10, -4 }, { -5592, 10, -4 }, { 9874, 10, -4 }, { -909, 10, -3 }, { 2566, 10, -4 }, { 282, 10, -4 }, { -22054, 10, -4 }, { 2449, 10, -4 }, { 3626, 10, -4 }, { -842, 10, -4 }, { -4354, 10, -4 }, { 9139, 10, -4 }, { -4466, 10, -4 }, { 9029, 10, -4 }, { 2226, 10, -4 }, { 5148, 10, -4 }, { -11234, 10, -4 }, { 2637, 10, -4 }, { 12371, 10, -4 }, { -4932, 10, -4 }, { 10834, 10, -4 }, { -20816, 10, -4 }, { -26064, 10, -4 }, { -29757, 10, -4 }, { 5016, 10, -4 }, { 13541, 10, -4 }, { -526, 10, -4 }, { 4228, 10, -4 }, { -11378, 10, -4 }, { -9592, 10, -4 }, { 14448, 10, -4 }, { -9809, 10, -4 }, { 14277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03629A5400000001" }, { 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 { 342891, 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 { 15223, 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 { "11045977 3 18409169948021976682", "11128504 68 15339115767063240008", "11401426 45 17894351073246549999", "117890 112 18410857629472093081", "12236239 1 15769779044029704537", "12507560 40 18335420110614415054", "12815109 37 18334296461713365091", "13533116 47 18041839498250673714", "14251732 16 18271806856662892187", "15048467 5 17632300056125539529", "15375358 24 18114186323775496027", "17834072 8 9871752394824588032", "17980427 23 17895759624334023151", "1813 80 13623526802035325522", "19784866 140 9799419914062824414", "200 152 18060417998091248697", "20279233 1 18334868194780208155", "204376 136 17918274264112586758", "20645477 70 18200033915250291870", "21618674 25 18407759222647551834", "21618674 57 12901549031374610797", "22079108 93 18341608256977302914", "22854114 59 18409449193868397392", "22959321 60 18335137605325393224", "23227448 37 18129094709743177340", "23402539 116 17822007631939555391", "23557571 272 18189628163101054013", "23559900 14 18115316553299705334", "2916195 48 18336262362782030393", "296302 2 18130790027734388191", "300161 21 18408318870261414315", "3545911 37 18261397719420457506", "4072396 5 16298382452974695010", "4325135 7 17845930827416602711", "449060 50 18410291398047307750", "4990 188 11527946746953503478", "5104073 3 18115592517912178777", "542803 24 16917069940995358419", "67856867 119 17241904270126737661", "9971528 1 17603874346961961118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32118, 10, -2 }, { 1188, 10, -2 }, { 15, 10, -1 }, { 12, 10, -1 }, { 187, 10, -2 }, { 41, 10, -2 }, { 55, 10, -2 }, { -395, 10, -2 }, { -404, 10, -2 }, { 91, 10, -2 }, { -18, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { 112, 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 { 63626, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1909, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 67, 133, 107, 110, 29, 137, 55, 142, 132, 81, 91, 128, 42, 117, 83, 80, 138, 60, 106, 34, 71, 56, 92, 141, 17, 46, 64, 115, 76, 49, 24, 123, 3, 116, 100, 134, 41, 121, 135, 93, 31, 9, 50, 130, 111, 36, 52, 118, 94, 136, 57, 35, 75, 13, 18, 10, 69, 88, 103, 28, 61, 25, 6, 74, 62, 99, 122, 105, 108, 95, 65, 40, 96, 112, 7, 120, 43, 114, 4, 45, 44, 90, 98, 30, 11, 102, 19, 79, 104, 33, 129, 127, 54, 84, 139, 32, 51, 70, 47, 126, 113, 77, 72, 37, 109, 87, 5, 8, 22, 58, 82, 48, 78, 59, 131, 23, 53, 27, 97, 39, 101, 85, 38, 125, 12, 63, 119, 86, 21, 140, 2, 66, 16, 20, 15, 89, 14, 26, 73, 68 } } } } }, 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 { "19", "1 -0.18", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 0.36", "2 -0.81", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.27", "5 0.14", "6 0.27", "8 -0.14", "9 0.27" } }, { 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 { "3", "1 2 cation", "1 3 acceptor", "6 8 11 12 13 14 15 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 } } }