PC-Compounds ::= { { id { id cid 61145987 }, 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 { s, s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 6, 8, 10, 12, 11, 22, 11, 6, 7, 15, 9, 13, 8, 11, 14, 16, 17, 10, 18, 19, 20, 21, 23, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 11, below 14, parity clockwise, 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 { { -4401, 10, -4 }, { 42749, 10, -4 }, { -38875, 10, -4 }, { -21002, 10, -4 }, { -3566, 10, -4 }, { 4213, 10, -4 }, { -17672, 10, -4 }, { -19015, 10, -4 }, { 18433, 10, -4 }, { 25838, 10, -4 }, { -25659, 10, -4 }, { 38957, 10, -4 }, { 4344, 10, -4 }, { -20884, 10, -4 }, { -1905, 10, -4 }, { -18863, 10, -4 }, { -28144, 10, -4 }, { 23843, 10, -4 }, { 18197, 10, -4 }, { 26544, 10, -4 }, { 20795, 10, -4 }, { -44299, 10, -4 }, { 48332, 10, -4 }, { 33206, 10, -4 }, { 33446, 10, -4 } }, y { { 23375, 10, -4 }, { -3774, 10, -4 }, { -6768, 10, -4 }, { -2088, 10, -3 }, { -1495, 10, -4 }, { 1097, 10, -3 }, { 256, 10, -3 }, { 1296, 10, -3 }, { 8826, 10, -4 }, { -13, 10, -2 }, { -9704, 10, -4 }, { -1477, 10, -3 }, { 14732, 10, -4 }, { 65, 10, -2 }, { -7091, 10, -4 }, { 8506, 10, -4 }, { 18896, 10, -4 }, { 18385, 10, -4 }, { 5447, 10, -4 }, { 2448, 10, -4 }, { -10999, 10, -4 }, { -14701, 10, -4 }, { -18163, 10, -4 }, { -9574, 10, -4 }, { -23559, 10, -4 } }, z { { -5208, 10, -4 }, { 2545, 10, -4 }, { 1, 10, -3 }, { -995, 10, -4 }, { 4383, 10, -4 }, { 4973, 10, -4 }, { 365, 10, -3 }, { -7379, 10, -4 }, { -15, 10, -4 }, { 8661, 10, -4 }, { 665, 10, -4 }, { -1129, 10, -3 }, { 15272, 10, -4 }, { 13385, 10, -4 }, { 12738, 10, -4 }, { -17384, 10, -4 }, { -633, 10, -3 }, { 149, 10, -4 }, { -10455, 10, -4 }, { 18929, 10, -4 }, { 9078, 10, -4 }, { -1962, 10, -4 }, { -15784, 10, -4 }, { -18986, 10, -4 }, { -7843, 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 "03A5038300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 148796, 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 { 35576, 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 { "10465860 71 18187091637315619004", "11127187 94 18260822670507233965", "11543360 7 14201400520694371235", "12032990 46 18335703874961532347", "12251169 10 12391511996844731432", "12932764 1 17968374546640741688", "13296908 3 18342735187744848912", "14252887 29 18341617065796997874", "14350558 41 18272094902812841662", "17834074 16 18343302539913310470", "19107657 162 18201153270185527110", "20281407 28 18341897389806803968", "20645477 70 18265607874176702519", "20653085 51 12396842377534286833", "20671657 53 17749387079157922100", "20711985 365 18407757027982631837", "20871998 22 18339080492197574040", "20871999 31 18187082827968546732", "21061003 4 17561077012444863824", "22213442 358 18409164450326986180", "22926399 37 14345800443611323630", "23402539 116 18270950276970356261", "23403322 49 18269839710070399446", "23552423 10 17968089884392089353", "23557571 272 18409446977808145616", "23559900 14 18339632331961916968", "2748010 2 18262500606866511701", "449060 23 18410573998347693434", "7364860 26 18195527223610451840", "8030462 33 17240480286873571728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23793, 10, -2 }, { 704, 10, -2 }, { 206, 10, -2 }, { 91, 10, -2 }, { 505, 10, -2 }, { 3, 10, -1 }, { -1, 10, -1 }, { -387, 10, -2 }, { -73, 10, -2 }, { -108, 10, -2 }, { -48, 10, -2 }, { 55, 10, -2 }, { -2, 10, -2 }, { 68, 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 { 437464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 153, 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 { 1, 78, 44, 101, 105, 82, 98, 4, 120, 115, 110, 30, 39, 5, 113, 114, 86, 94, 116, 75, 107, 71, 34, 46, 111, 55, 99, 119, 100, 84, 19, 70, 92, 48, 91, 40, 118, 97, 108, 51, 38, 95, 58, 112, 54, 42, 66, 43, 68, 83, 25, 28, 96, 76, 104, 59, 103, 121, 52, 60, 81, 69, 74, 20, 50, 89, 65, 32, 93, 11, 117, 41, 16, 36, 23, 49, 45, 109, 18, 90, 13, 22, 64, 24, 102, 35, 72, 87, 33, 61, 37, 3, 7, 47, 73, 85, 63, 88, 67, 77, 6, 79, 57, 26, 31, 56, 12, 106, 27, 80, 9, 8, 21, 62, 2, 29, 15, 53, 14, 10, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.23", "11 0.66", "12 0.23", "15 0.36", "2 -0.46", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.5", "7 0.33", "8 0.23" } }, { 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 { 5, 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 12 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 11 anion", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }