PC-Compounds ::= { { id { id cid 60693125 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 7, 14, 24, 14, 15, 25, 15, 8, 14, 16, 9, 11, 17, 18, 19, 10, 20, 12, 15, 13, 21, 13, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 14, below 16, 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 }, conformers { { x { { 13083, 10, -4 }, { 45354, 10, -4 }, { 36545, 10, -4 }, { -45711, 10, -4 }, { -36485, 10, -4 }, { 23156, 10, -4 }, { 1487, 10, -4 }, { 26078, 10, -4 }, { -1062, 10, -3 }, { -22502, 10, -4 }, { 1711, 10, -4 }, { -22278, 10, -4 }, { -10171, 10, -4 }, { 35479, 10, -4 }, { -35126, 10, -4 }, { 19924, 10, -4 }, { 29665, 10, -4 }, { 1698, 10, -3 }, { 33671, 10, -4 }, { -10641, 10, -4 }, { 11048, 10, -4 }, { -31288, 10, -4 }, { -9993, 10, -4 }, { 53275, 10, -4 }, { -54172, 10, -4 } }, y { { 5459, 10, -4 }, { -2058, 10, -4 }, { -5927, 10, -4 }, { -1414, 10, -4 }, { 18478, 10, -4 }, { 5746, 10, -4 }, { -1004, 10, -4 }, { 20279, 10, -4 }, { 5921, 10, -4 }, { -708, 10, -4 }, { -1456, 10, -3 }, { -14265, 10, -4 }, { -21189, 10, -4 }, { -127, 10, -3 }, { 6511, 10, -4 }, { 511, 10, -4 }, { 25656, 10, -4 }, { 25373, 10, -4 }, { 21195, 10, -4 }, { 16487, 10, -4 }, { -20116, 10, -4 }, { -19816, 10, -4 }, { -31749, 10, -4 }, { -6689, 10, -4 }, { 3548, 10, -4 } }, z { { 5983, 10, -4 }, { -8092, 10, -4 }, { 12465, 10, -4 }, { -2895, 10, -4 }, { 3094, 10, -4 }, { -412, 10, -3 }, { 2982, 10, -4 }, { -7423, 10, -4 }, { 3191, 10, -4 }, { 119, 10, -4 }, { -3, 10, -2 }, { -3163, 10, -4 }, { -3375, 10, -4 }, { 1196, 10, -4 }, { 338, 10, -4 }, { -13211, 10, -4 }, { 1429, 10, -4 }, { -10775, 10, -4 }, { -15251, 10, -4 }, { 5763, 10, -4 }, { -413, 10, -4 }, { -5615, 10, -4 }, { -5909, 10, -4 }, { -4623, 10, -4 }, { -2719, 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 "039E1A8500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 431248, 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 { 40722, 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 { "10062212 137 18341320150102121471", "12173636 292 18340202007195904957", "12592029 89 18336550430264515435", "13380535 76 18413388722424539727", "13675066 3 18273213114364481074", "14115302 16 18271810150512430960", "14252887 29 11602825644493912673", "14325111 11 18338236067198688336", "14897335 6 18342172241817661831", "14993402 34 18334858320238788604", "15669948 3 18198623435178807766", "15775835 57 18187367644614254420", "16945 1 17560532788453699395", "18186145 218 18187920720464262028", "18511873 20 18408601461655224442", "19422 9 18114462365512991155", "200 152 13542467544596447582", "20233049 118 18272364257096736640", "20279233 1 16558754541799877830", "20645476 183 18335140924882004022", "20645477 56 18341047544222119872", "20653085 51 18334863865041489833", "21501502 16 18265893747168009494", "21524375 3 18411416198680048727", "231179 274 17895186650290831925", "23402539 116 18130781235593714973", "23463225 33 18407755928454861450", "23559900 14 18060701702514766648", "23598291 2 18261392320936593902", "2748010 2 17622991809733309915", "474 4 17315077907549143404", "58051976 100 18334576879643142742", "6430166 295 18410289185901838345", "69090 78 17846492655914353591", "74978 22 18337392759323939756", "93112 12 18338238270775406668", "9939556 21 18335983181048369188", "9981440 41 17397263206312189080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27935, 10, -2 }, { 79, 10, -1 }, { 182, 10, -2 }, { 81, 10, -2 }, { 124, 10, -2 }, { 2, 10, -2 }, { -5, 10, -2 }, { -177, 10, -2 }, { 42, 10, -2 }, { -55, 10, -2 }, { 25, 10, -2 }, { 53, 10, -2 }, { 0, 10, 0 }, { -67, 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 { 582419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 159, 10, 0 } } } } }, 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 { 2, 87, 31, 84, 43, 74, 77, 7, 55, 18, 47, 61, 44, 70, 46, 62, 29, 86, 57, 82, 41, 80, 49, 88, 50, 42, 45, 63, 85, 27, 37, 78, 81, 28, 53, 40, 75, 30, 20, 38, 83, 89, 56, 51, 64, 59, 66, 25, 58, 34, 54, 17, 4, 79, 9, 24, 19, 1, 32, 60, 90, 12, 76, 6, 39, 72, 21, 15, 52, 36, 48, 16, 8, 13, 71, 23, 69, 14, 35, 5, 26, 11, 22, 68, 10, 3, 33, 67, 65, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "15 0.63", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "25 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.34", "7 0.08", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 14 anion", "3 4 5 15 anion", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }