PC-Compounds ::= { { id { id cid 66229563 }, 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 }, element { s, o, o, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 11, 26, 11, 5, 22, 23, 6, 7, 12, 8, 13, 14, 15, 16, 17, 18, 19, 10, 20, 21, 11, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 12, 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 }, conformers { { x { { 3254, 10, -4 }, { -43574, 10, -4 }, { -39276, 10, -4 }, { 3055, 10, -3 }, { 25642, 10, -4 }, { 34197, 10, -4 }, { 10824, 10, -4 }, { 49024, 10, -4 }, { -13094, 10, -4 }, { -21894, 10, -4 }, { -35655, 10, -4 }, { 26489, 10, -4 }, { 30752, 10, -4 }, { 33075, 10, -4 }, { 5218, 10, -4 }, { 9809, 10, -4 }, { 53696, 10, -4 }, { 54293, 10, -4 }, { 50532, 10, -4 }, { -12116, 10, -4 }, { -17773, 10, -4 }, { 24706, 10, -4 }, { 39916, 10, -4 }, { -23179, 10, -4 }, { -1745, 10, -3 }, { -52432, 10, -4 } }, y { { 11194, 10, -4 }, { -10407, 10, -4 }, { 5199, 10, -4 }, { -17418, 10, -4 }, { -5271, 10, -4 }, { 686, 10, -3 }, { -3609, 10, -4 }, { 5304, 10, -4 }, { 9789, 10, -4 }, { -31, 10, -3 }, { -133, 10, -3 }, { -6716, 10, -4 }, { 15876, 10, -4 }, { 8762, 10, -4 }, { -12407, 10, -4 }, { -288, 10, -3 }, { -2488, 10, -4 }, { 14674, 10, -4 }, { 2861, 10, -4 }, { 7348, 10, -4 }, { 19689, 10, -4 }, { -2535, 10, -3 }, { -19639, 10, -4 }, { 2611, 10, -4 }, { -10311, 10, -4 }, { -1101, 10, -3 } }, z { { -5875, 10, -4 }, { -5622, 10, -4 }, { 10305, 10, -4 }, { 441, 10, -3 }, { -2218, 10, -4 }, { 1959, 10, -4 }, { 1536, 10, -4 }, { -1235, 10, -4 }, { 1688, 10, -4 }, { -5546, 10, -4 }, { 598, 10, -4 }, { -13063, 10, -4 }, { -3219, 10, -4 }, { 12709, 10, -4 }, { -18, 10, -2 }, { 12429, 10, -4 }, { 486, 10, -3 }, { 851, 10, -4 }, { -11798, 10, -4 }, { 12323, 10, -4 }, { 121, 10, -3 }, { 1786, 10, -4 }, { 1069, 10, -4 }, { -16033, 10, -4 }, { -5147, 10, -4 }, { -1449, 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 "03F2953B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66044, 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 { 35579, 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 { "11062470 55 18407760339217469333", "12815109 37 18187080667842583341", "12932764 1 17560783417117818804", "13922767 16 9223229646342055894", "14123238 8 17821729454996431628", "14251717 144 18261392282107886020", "14252887 29 18341905073382009630", "17834072 33 18130503145188240701", "190213 19 17312824861825079047", "20279233 1 17094963242540761067", "20645477 70 18263631883993255519", "20711985 327 18408327708887800765", "20828058 21 16487256577431474653", "21119208 17 11169908385785655348", "22485316 2 18408319969461688861", "23402539 116 12540689349102542307", "23557571 272 16660914504927077436", "265663 24 11314310563523612520", "581208 293 18260829302231962370", "6430166 295 9583525312685847974", "9882013 296 18342739615428915204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 968, 10, -2 }, { 126, 10, -2 }, { 79, 10, -2 }, { 71, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { 106, 10, -2 }, { 54, 10, -2 }, { -56, 10, -2 }, { 1, 10, -2 }, { 39, 10, -2 }, { -5, 10, -2 }, { -46, 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 { 378154, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 143, 28, 101, 36, 149, 47, 112, 54, 44, 125, 92, 90, 136, 146, 142, 6, 151, 37, 110, 56, 150, 34, 88, 148, 31, 102, 94, 58, 38, 109, 118, 103, 126, 14, 124, 16, 62, 140, 97, 65, 32, 53, 153, 24, 52, 86, 141, 55, 122, 114, 20, 3, 138, 41, 93, 66, 106, 51, 127, 2, 129, 137, 43, 132, 83, 91, 46, 107, 152, 5, 68, 71, 75, 78, 61, 119, 145, 33, 26, 85, 111, 8, 84, 73, 113, 18, 7, 76, 131, 29, 128, 42, 48, 130, 59, 74, 108, 35, 64, 70, 117, 100, 135, 96, 133, 116, 95, 13, 25, 63, 60, 121, 99, 40, 12, 115, 17, 123, 67, 154, 81, 11, 22, 105, 30, 147, 50, 89, 1, 104, 139, 9, 10, 23, 15, 27, 120, 144, 72, 21, 80, 57, 87, 19, 79, 69, 82, 134, 39, 98, 77, 49, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.46", "10 0.06", "11 0.66", "2 -0.65", "22 0.36", "23 0.36", "26 0.5", "3 -0.57", "4 -0.99", "5 0.27", "7 0.23", "9 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 8 hydrophobe", "3 2 3 11 anion", "4 1 7 9 10 hydrophobe" } } }, count { heavy-atom 11, 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 } } }