PC-Compounds ::= { { id { id cid 19588 }, 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, h, h, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 8, 14, 14, 14, 15, 29, 5, 6, 7, 16, 9, 17, 18, 8, 10, 19, 20, 21, 11, 22, 23, 24, 12, 25, 13, 26, 13, 27, 28, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 10556, 10, -4 }, { 20301, 10, -4 }, { 32627, 10, -4 }, { -7775, 10, -4 }, { -18175, 10, -4 }, { -10507, 10, -4 }, { -6881, 10, -4 }, { -1169, 10, -4 }, { -18326, 10, -4 }, { -22413, 10, -4 }, { -383, 10, -3 }, { -25075, 10, -4 }, { -15783, 10, -4 }, { 21227, 10, -4 }, { 45221, 10, -4 }, { 196, 10, -3 }, { -2826, 10, -3 }, { -15854, 10, -4 }, { -16466, 10, -4 }, { -383, 10, -3 }, { 522, 10, -4 }, { -25272, 10, -4 }, { -21568, 10, -4 }, { -8398, 10, -4 }, { -29776, 10, -4 }, { 3358, 10, -4 }, { -3438, 10, -3 }, { -17856, 10, -4 }, { 32131, 10, -4 }, { 4801, 10, -3 }, { 44519, 10, -4 }, { 52752, 10, -4 } }, y { { 1935, 10, -4 }, { 7292, 10, -4 }, { -3055, 10, -4 }, { -15281, 10, -4 }, { -24534, 10, -4 }, { -532, 10, -4 }, { -182, 10, -2 }, { 7194, 10, -4 }, { -23424, 10, -4 }, { 4769, 10, -4 }, { 20724, 10, -4 }, { 18297, 10, -4 }, { 26275, 10, -4 }, { 2479, 10, -4 }, { -3938, 10, -4 }, { -1807, 10, -3 }, { -22582, 10, -4 }, { -34939, 10, -4 }, { -16717, 10, -4 }, { -28583, 10, -4 }, { -11729, 10, -4 }, { -30756, 10, -4 }, { -13504, 10, -4 }, { -25382, 10, -4 }, { -1257, 10, -4 }, { 27, 10, -1 }, { 22622, 10, -4 }, { 36808, 10, -4 }, { -6721, 10, -4 }, { -14481, 10, -4 }, { 369, 10, -4 }, { 1422, 10, -4 } }, z { { -9293, 10, -4 }, { 11127, 10, -4 }, { -5584, 10, -4 }, { 4274, 10, -4 }, { -2367, 10, -4 }, { 1875, 10, -4 }, { 19303, 10, -4 }, { -4762, 10, -4 }, { -17565, 10, -4 }, { 6484, 10, -4 }, { -687, 10, -3 }, { 4375, 10, -4 }, { -2301, 10, -4 }, { -128, 10, -4 }, { 1432, 10, -4 }, { 69, 10, -4 }, { 1465, 10, -4 }, { 24, 10, -3 }, { 24392, 10, -4 }, { 21014, 10, -4 }, { 24139, 10, -4 }, { -21789, 10, -4 }, { -2085, 10, -3 }, { -2174, 10, -3 }, { 11709, 10, -4 }, { -12071, 10, -4 }, { 7934, 10, -4 }, { -3943, 10, -4 }, { -15039, 10, -4 }, { 2115, 10, -4 }, { 11448, 10, -4 }, { -4393, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00004C8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355166, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "1 1 17834397813297135591", "10610426 29 16771815817708406159", "12035759 4 18048567379941700431", "12423570 1 15801510842117014989", "13004483 165 17985528186190706246", "13024252 1 17530686506684048121", "14817 1 12656198225663552471", "15490181 7 18191852444895736528", "15669948 3 18335712641269397420", "15775835 57 18265055721486239976", "16945 1 18341607109894123629", "20511035 2 17178809581314067673", "20524608 308 18343302539549242166", "20645476 183 17242768366033198790", "20711985 344 18337096951751407170", "20871998 184 18339657688610055887", "21501502 16 18339646762609237940", "21524375 3 18192432969981946609", "2306618 200 10735880517412729182", "23388829 49 17479173515007789605", "23402539 116 18272081700130866373", "23419403 2 16198435849814963755", "23559900 14 18199467676511983606", "23728640 28 18408605829590031202", "257057 1 17981600777942615143", "43471831 8 17824549569172527083", "4663303 62 17477213730199530741", "5706482 22 18264203612954424457", "6338986 31 17910387617361599799", "69090 78 18343301422952619263", "7364860 26 17332245299678730453", "81228 2 18335973276611353985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 478, 10, -2 }, { 293, 10, -2 }, { 132, 10, -2 }, { 771, 10, -2 }, { 23, 10, -2 }, { -12, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { -291, 10, -2 }, { 46, 10, -2 }, { -44, 10, -2 }, { 85, 10, -2 }, { -42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 592662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 81, 93, 57, 47, 80, 121, 51, 110, 53, 77, 60, 100, 55, 94, 49, 104, 84, 102, 58, 107, 113, 117, 16, 83, 43, 119, 39, 70, 27, 64, 50, 98, 108, 29, 118, 74, 76, 103, 109, 101, 59, 36, 71, 88, 120, 52, 22, 66, 38, 62, 95, 91, 73, 34, 115, 46, 54, 68, 86, 28, 96, 85, 40, 65, 30, 21, 56, 114, 72, 79, 78, 33, 15, 61, 32, 89, 82, 97, 45, 12, 26, 99, 17, 13, 92, 116, 48, 19, 6, 122, 8, 67, 42, 24, 7, 14, 105, 69, 87, 31, 4, 35, 41, 5, 63, 111, 106, 18, 10, 90, 25, 20, 11, 9, 3, 23, 44, 75, 2, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.78", "15 0.3", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.73", "4 0.14", "6 -0.14", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 2 acceptor", "1 3 donor", "1 7 hydrophobe", "1 9 hydrophobe", "6 6 8 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 2 } } }