PC-Compounds ::= { { id { id cid 65280850 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 12, 6, 16, 32, 8, 12, 8, 8, 9, 10, 11, 7, 13, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 14, 15, 17, 33, 18, 34, 35, 36, 37, 19, 38, 19, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 13, below 20, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -11155, 10, -4 }, { 3319, 10, -3 }, { -12801, 10, -4 }, { -25131, 10, -4 }, { -35274, 10, -4 }, { 20549, 10, -4 }, { 8333, 10, -4 }, { -24009, 10, -4 }, { -47151, 10, -4 }, { -29737, 10, -4 }, { -40906, 10, -4 }, { -4794, 10, -4 }, { 20731, 10, -4 }, { 14323, 10, -4 }, { 27308, 10, -4 }, { 43483, 10, -4 }, { 14492, 10, -4 }, { 27479, 10, -4 }, { 2107, 10, -3 }, { 19485, 10, -4 }, { 8941, 10, -4 }, { 8968, 10, -4 }, { -51775, 10, -4 }, { -43928, 10, -4 }, { -54933, 10, -4 }, { -2566, 10, -3 }, { -21651, 10, -4 }, { -37533, 10, -4 }, { -33128, 10, -4 }, { -4494, 10, -3 }, { -48942, 10, -4 }, { 3185, 10, -3 }, { 9225, 10, -4 }, { 32231, 10, -4 }, { 45584, 10, -4 }, { 40862, 10, -4 }, { 52812, 10, -4 }, { 9509, 10, -4 }, { 32562, 10, -4 }, { 21194, 10, -4 } }, y { { 22531, 10, -4 }, { 17976, 10, -4 }, { 5145, 10, -4 }, { 13327, 10, -4 }, { -5118, 10, -4 }, { 12984, 10, -4 }, { 18278, 10, -4 }, { 4934, 10, -4 }, { -4226, 10, -4 }, { -19507, 10, -4 }, { -2651, 10, -4 }, { 14515, 10, -4 }, { -217, 10, -3 }, { -8497, 10, -4 }, { -9755, 10, -4 }, { 18315, 10, -4 }, { -22413, 10, -4 }, { -23669, 10, -4 }, { -29998, 10, -4 }, { 17082, 10, -4 }, { 29218, 10, -4 }, { 14507, 10, -4 }, { 5712, 10, -4 }, { -6135, 10, -4 }, { -1155, 10, -3 }, { -21594, 10, -4 }, { -21094, 10, -4 }, { -26923, 10, -4 }, { -3787, 10, -4 }, { 7502, 10, -4 }, { -9707, 10, -4 }, { 27447, 10, -4 }, { -2743, 10, -4 }, { -5135, 10, -4 }, { 8399, 10, -4 }, { 25108, 10, -4 }, { 21968, 10, -4 }, { -27338, 10, -4 }, { -29581, 10, -4 }, { -40832, 10, -4 } }, z { { 10911, 10, -4 }, { -5874, 10, -4 }, { -7449, 10, -4 }, { 10973, 10, -4 }, { -2234, 10, -4 }, { -293, 10, -4 }, { -8426, 10, -4 }, { 68, 10, -3 }, { 7616, 10, -4 }, { -1407, 10, -4 }, { -16397, 10, -4 }, { -2866, 10, -4 }, { 764, 10, -4 }, { 11415, 10, -4 }, { -8917, 10, -4 }, { 4365, 10, -4 }, { 12385, 10, -4 }, { -7949, 10, -4 }, { 2703, 10, -4 }, { 9858, 10, -4 }, { -9198, 10, -4 }, { -18727, 10, -4 }, { 7387, 10, -4 }, { 1792, 10, -3 }, { 5176, 10, -4 }, { 8555, 10, -4 }, { -8638, 10, -4 }, { -3488, 10, -4 }, { -24038, 10, -4 }, { -17321, 10, -4 }, { -18792, 10, -4 }, { -9411, 10, -4 }, { 19091, 10, -4 }, { -1743, 10, -3 }, { 8497, 10, -4 }, { 12548, 10, -4 }, { -51, 10, -4 }, { 20684, 10, -4 }, { -1551, 10, -3 }, { 3452, 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 "03E41B5200000001" }, { 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 { 38014, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35521, 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 { "10366900 7 17988351689121799737", "11578080 2 17823410496780771404", "12400797 292 18409453565797198602", "12553582 1 18047192951324921970", "12596599 1 18055643823586936586", "12788726 201 17703802379627629897", "13083527 12 17897981613344072640", "13533116 47 18272929423912450827", "14178342 30 18411133598411961416", "14223421 5 18410854322067680724", "14251757 17 17678713684528739413", "14787075 74 17843400936781634128", "14863182 85 18263092144369733654", "15099037 8 18270681939728709825", "15375358 24 17894904161559583277", "15375462 189 18271809055533192937", "15536298 74 18413112748920600832", "15635459 17 18259708904147071259", "20291156 8 18339365154330045251", "20442098 301 18200872872850098847", "20645477 70 18336536162551605879", "21634736 98 18338521837422692086", "21731516 1 17972602086865145658", "23184049 29 18268145345002414472", "23559900 14 18128528271748680416", "2871803 45 18409448089713831340", "33824 294 18335419092838969506", "34934 24 18272649099501802461", "474229 33 18337668749954870296", "5262128 65 18268716012859313414", "58051976 378 18335414716151477948", "7364860 26 18412825763949307274", "74978 22 18050566244519760852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37992, 10, -2 }, { 786, 10, -2 }, { 312, 10, -2 }, { 124, 10, -2 }, { 467, 10, -2 }, { 98, 10, -2 }, { -1, 10, -2 }, { 67, 10, -2 }, { -7, 10, -1 }, { -265, 10, -2 }, { 4, 10, -1 }, { 41, 10, -2 }, { 7, 10, -2 }, { -44, 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 { 772948, 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 { 2252, 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, 50, 39, 85, 14, 41, 48, 11, 21, 68, 96, 15, 91, 80, 34, 9, 61, 22, 46, 28, 5, 83, 58, 90, 40, 20, 64, 43, 69, 52, 32, 3, 17, 38, 78, 79, 54, 25, 74, 71, 13, 8, 81, 82, 51, 66, 16, 31, 30, 88, 23, 86, 76, 47, 84, 35, 33, 7, 12, 26, 4, 49, 89, 72, 92, 60, 36, 10, 24, 44, 87, 94, 59, 95, 62, 37, 45, 57, 53, 70, 18, 6, 27, 63, 55, 56, 29, 93, 2, 75, 73, 77, 65, 67, 42, 19 } } } } }, 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 { "22", "1 0.18", "12 0.2", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "3 -0.57", "32 0.36", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "5 0.18", "6 0.41", "7 0.18", "8 0.34" } }, { 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 { "7", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 3 4 8 cation", "4 5 9 10 11 hydrophobe", "5 1 3 4 8 12 rings", "6 13 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }