PC-Compounds ::= { { id { id cid 54687510 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 8, 32, 7, 4, 5, 7, 6, 9, 10, 18, 19, 8, 12, 11, 11, 14, 20, 13, 21, 22, 15, 23, 16, 17, 15, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 36431, 10, -4 }, { -7523, 10, -4 }, { -2482, 10, -4 }, { 725, 10, -3 }, { -1593, 10, -3 }, { 20255, 10, -4 }, { 43, 10, -3 }, { 23524, 10, -4 }, { 4044, 10, -4 }, { -23343, 10, -4 }, { 14243, 10, -4 }, { 29545, 10, -4 }, { -3663, 10, -3 }, { 13452, 10, -4 }, { 26176, 10, -4 }, { -45965, 10, -4 }, { -43476, 10, -4 }, { -1531, 10, -3 }, { -20973, 10, -4 }, { -5699, 10, -4 }, { -17414, 10, -4 }, { 16545, 10, -4 }, { 39613, 10, -4 }, { 10806, 10, -4 }, { 33518, 10, -4 }, { -50002, 10, -4 }, { -54367, 10, -4 }, { -41387, 10, -4 }, { -50367, 10, -4 }, { -49135, 10, -4 }, { -36283, 10, -4 }, { 37211, 10, -4 } }, y { { 15448, 10, -4 }, { 28461, 10, -4 }, { 575, 10, -3 }, { -4673, 10, -4 }, { 2296, 10, -4 }, { -1428, 10, -4 }, { 19111, 10, -4 }, { 127, 10, -2 }, { -1814, 10, -3 }, { -4167, 10, -4 }, { 22186, 10, -4 }, { -11797, 10, -4 }, { -4217, 10, -4 }, { -28254, 10, -4 }, { -25091, 10, -4 }, { 2749, 10, -4 }, { -10934, 10, -4 }, { -4222, 10, -4 }, { 11443, 10, -4 }, { -21292, 10, -4 }, { -948, 10, -3 }, { 32616, 10, -4 }, { -9645, 10, -4 }, { -38589, 10, -4 }, { -32942, 10, -4 }, { 11804, 10, -4 }, { -3838, 10, -4 }, { 554, 10, -3 }, { -18647, 10, -4 }, { -3613, 10, -4 }, { -15736, 10, -4 }, { 25051, 10, -4 } }, z { { -7516, 10, -4 }, { 3239, 10, -4 }, { 5005, 10, -4 }, { 3359, 10, -4 }, { 9546, 10, -4 }, { -1044, 10, -4 }, { 2245, 10, -4 }, { -3546, 10, -4 }, { 5909, 10, -4 }, { -1715, 10, -4 }, { -2137, 10, -4 }, { -3058, 10, -4 }, { -392, 10, -3 }, { 4011, 10, -4 }, { -517, 10, -4 }, { 5623, 10, -4 }, { -15485, 10, -4 }, { 18322, 10, -4 }, { 12802, 10, -4 }, { 9499, 10, -4 }, { -915, 10, -3 }, { -4067, 10, -4 }, { -6571, 10, -4 }, { 6042, 10, -4 }, { -2064, 10, -4 }, { 974, 10, -4 }, { 8097, 10, -4 }, { 15142, 10, -4 }, { -11901, 10, -4 }, { -21334, 10, -4 }, { -222, 10, -2 }, { -8866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342771600000001" }, { 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 { 453802, 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 { 25394, 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 { "10693767 8 18202003235444753934", "10756046 5 18263927622566801788", "10967382 1 18409736174734764234", "10980938 120 18410005563615501047", "10989021 7 18338520711861296138", "11471102 20 18408322198496980893", "11578080 2 17701513178964613065", "116883 192 18125439700910884973", "12553582 1 18266739087011266563", "12730499 353 18190180273158334995", "13083527 12 18191843696527376890", "13140716 1 18336548338847362490", "14251717 144 18409724088649502335", "14576447 43 18200867508694441791", "15442244 35 18268151942388789937", "15757776 16 18342737450654628252", "16945 1 18336282166817807258", "18186145 218 17458345213229823691", "19422 9 18201999932793873751", "20645477 70 18335135393422887271", "21452121 199 18192127335866937354", "21501502 16 18266750077663531656", "21634736 98 18266181629967121206", "22112679 90 17916598539672256097", "221490 88 18335709398459007675", "22289505 5 18262785290795384965", "2255824 54 18411701027635736583", "2334 1 18049173455724823170", "23388829 49 18339360743324727346", "23402539 116 18342740771139231724", "23419403 2 17322614874899438968", "23598291 2 18273494559793307391", "238 59 18120919866539607999", "25 1 18261956357342634827", "257057 1 17830163619946967338", "266924 87 18408321060320903820", "2748010 2 17762075619573220592", "3060560 45 18264760146179194029", "543358 83 18339080385292753537", "6338986 31 18121489168232643347", "7364860 26 18412544301630677834", "7471813 234 18266161860407010414", "77492 1 17917438622548609739", "81228 2 17617082612885205419", "8272917 22 18410301302421207887", "84936 182 18058448888345696697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33313, 10, -2 }, { 685, 10, -2 }, { 299, 10, -2 }, { 94, 10, -2 }, { 781, 10, -2 }, { 14, 10, -2 }, { 15, 10, -2 }, { -149, 10, -2 }, { 194, 10, -2 }, { -245, 10, -2 }, { -1, 10, -1 }, { 67, 10, -2 }, { -14, 10, -2 }, { -95, 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 { 706043, 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 { 1859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 9, 4, 10, 3, 5, 6, 2, 8, 7 } } } } }, 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 { "24", "1 -0.53", "10 -0.29", "11 -0.14", "12 -0.15", "13 -0.28", "14 -0.15", "15 -0.15", "16 0.14", "17 0.14", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.48", "32 0.45", "4 0.12", "5 0.44", "6 0.03", "7 0.62", "8 0.05", "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 { 2, 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 donor", "1 2 acceptor", "3 13 16 17 hydrophobe", "6 3 4 6 7 8 11 rings", "6 4 6 9 12 14 15 rings" } } }, count { heavy-atom 17, 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 3 } } }