PC-Compounds ::= { { id { id cid 52330351 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 10, 11, 13, 16, 13, 19, 24, 10, 12, 25, 8, 9, 26, 27, 10, 28, 29, 13, 30, 31, 12, 14, 15, 17, 32, 18, 33, 19, 20, 18, 34, 35, 21, 22, 36, 23, 37, 23, 38, 25, 39, 40, 41 }, order { single, single, single, single, double, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, 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, 39, 40, 41 }, conformers { { x { { -43058, 10, -4 }, { 1033, 10, -3 }, { 13537, 10, -4 }, { 10584, 10, -4 }, { -21528, 10, -4 }, { 68463, 10, -4 }, { -14665, 10, -4 }, { -18469, 10, -4 }, { -5876, 10, -4 }, { -26452, 10, -4 }, { -44083, 10, -4 }, { -31522, 10, -4 }, { 7162, 10, -4 }, { -55202, 10, -4 }, { -30065, 10, -4 }, { 22268, 10, -4 }, { -53489, 10, -4 }, { -41091, 10, -4 }, { 22245, 10, -4 }, { 34272, 10, -4 }, { 34226, 10, -4 }, { 46252, 10, -4 }, { 46229, 10, -4 }, { 11433, 10, -4 }, { 58498, 10, -4 }, { -9361, 10, -4 }, { -23715, 10, -4 }, { -9453, 10, -4 }, { -24193, 10, -4 }, { -11469, 10, -4 }, { -3385, 10, -4 }, { -64911, 10, -4 }, { -20423, 10, -4 }, { -61967, 10, -4 }, { -39947, 10, -4 }, { 34354, 10, -4 }, { 34806, 10, -4 }, { 55526, 10, -4 }, { 1247, 10, -4 }, { 1509, 10, -3 }, { 17277, 10, -4 } }, y { { 13596, 10, -4 }, { 11252, 10, -4 }, { 26052, 10, -4 }, { -985, 10, -3 }, { -551, 10, -4 }, { -19099, 10, -4 }, { 33523, 10, -4 }, { 23049, 10, -4 }, { 28069, 10, -4 }, { 11414, 10, -4 }, { -2883, 10, -4 }, { -8865, 10, -4 }, { 22103, 10, -4 }, { -10003, 10, -4 }, { -22455, 10, -4 }, { 4935, 10, -4 }, { -23439, 10, -4 }, { -29604, 10, -4 }, { -5569, 10, -4 }, { 921, 10, -3 }, { -11796, 10, -4 }, { 298, 10, -3 }, { -7522, 10, -4 }, { -2064, 10, -3 }, { -1391, 10, -3 }, { 41699, 10, -4 }, { 37893, 10, -4 }, { 19151, 10, -4 }, { 28005, 10, -4 }, { 20501, 10, -4 }, { 36136, 10, -4 }, { -5255, 10, -4 }, { -27367, 10, -4 }, { -29132, 10, -4 }, { -40063, 10, -4 }, { 17382, 10, -4 }, { -20009, 10, -4 }, { 6424, 10, -4 }, { -22713, 10, -4 }, { -29798, 10, -4 }, { -17901, 10, -4 } }, z { { -4762, 10, -4 }, { 1162, 10, -3 }, { -6195, 10, -4 }, { -6745, 10, -4 }, { -6017, 10, -4 }, { -5466, 10, -4 }, { -2955, 10, -4 }, { -13518, 10, -4 }, { 8327, 10, -4 }, { -8231, 10, -4 }, { 209, 10, -4 }, { -1172, 10, -4 }, { 3477, 10, -4 }, { 4987, 10, -4 }, { 236, 10, -3 }, { 8025, 10, -4 }, { 8412, 10, -4 }, { 7123, 10, -4 }, { -1154, 10, -4 }, { 13702, 10, -4 }, { -4656, 10, -4 }, { 10201, 10, -4 }, { 1022, 10, -4 }, { -16036, 10, -4 }, { -2558, 10, -4 }, { -7997, 10, -4 }, { 1434, 10, -4 }, { -1839, 10, -3 }, { -21469, 10, -4 }, { 13947, 10, -4 }, { 1531, 10, -3 }, { 6019, 10, -4 }, { 1392, 10, -4 }, { 12131, 10, -4 }, { 9836, 10, -4 }, { 20863, 10, -4 }, { -11731, 10, -4 }, { 14715, 10, -4 }, { -19483, 10, -4 }, { -11269, 10, -4 }, { -24886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031E7F6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 604336, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35595, 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 { "10076449 9 17917718994478503830", "107951 10 17908414763105912437", "10838868 158 18264509320464712626", "11135609 12 18411986836387579328", "11828532 37 17679027256081766675", "12166972 35 17894356592036919798", "12633257 1 18339652226007774003", "12643181 29 18335130943330015763", "12645989 146 18341895250523837551", "13402501 40 18341891874947710359", "14117953 113 18342177778537136663", "14251757 5 18186526509555699186", "14251764 30 18409168830834958018", "14341114 176 18411420656576514371", "14363568 33 18125161790525538512", "14420673 8 18408609167264734963", "14790565 3 17258212398653041760", "14866123 147 18339081476642013937", "15352361 1 18409445925303352697", "15361156 5 18272643520055098293", "1813 80 17385998537965572541", "20403669 9 18335979857044440459", "20775530 9 18334568092582997915", "21033648 29 17846200164193483307", "21344244 246 18042136508836471492", "221490 88 18343295943176048256", "2297311 6 18335706030882361423", "23379529 103 18336829791858424554", "23557571 272 18410015407664797343", "23559900 14 18337666430055033852", "3004659 81 18040152937348956412", "329604 57 18408891737236222116", "437815 12 18342735230816023097", "508706 21 18335687348338847151", "5104073 3 18129652007809651872", "54583773 228 18408611354204831486", "56633871 153 18200593726115467087", "57307002 85 18340220600299765918", "59755656 215 18339078181684880822", "6823239 73 18410006671553689457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 1331, 10, -2 }, { 366, 10, -2 }, { 118, 10, -2 }, { 792, 10, -2 }, { 133, 10, -2 }, { -6, 10, -2 }, { -1071, 10, -2 }, { 134, 10, -2 }, { -271, 10, -2 }, { -12, 10, -2 }, { 27, 10, -2 }, { 7, 10, -2 }, { 231, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 104278, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 24, 21, 16, 17, 31, 11, 29, 55, 53, 34, 32, 59, 5, 57, 41, 22, 40, 27, 6, 39, 56, 48, 37, 19, 2, 12, 30, 28, 51, 62, 52, 20, 50, 10, 38, 18, 26, 42, 33, 3, 61, 35, 47, 14, 7, 15, 45, 43, 49, 44, 9, 58, 36, 46, 13, 60, 54, 4, 23, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.2", "11 0.04", "12 0.23", "13 0.66", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.07", "24 0.28", "25 0.48", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.57", "6 -0.56", "8 0.18", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 5 10 11 12 rings", "6 11 12 14 15 17 18 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 25, 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 } } }