PC-Compounds ::= { { id { id cid 6187294 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { s, o, o, o, o, n, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 8, 9, 11, 30, 29, 31, 29, 19, 21, 8, 15, 16, 32, 33, 11, 13, 12, 14, 17, 12, 34, 14, 35, 36, 22, 37, 23, 38, 24, 39, 19, 25, 26, 22, 23, 29, 24, 40, 41, 42, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 39, right 24, rtop 42, rbottom 21, parity opposite, type planar } }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 64649, 10, -4 }, { -23636, 10, -4 }, { -7819, 10, -4 }, { -92596, 10, -4 }, { -93243, 10, -4 }, { 61399, 10, -4 }, { -45779, 10, -4 }, { -31177, 10, -4 }, { -10073, 10, -4 }, { 17484, 10, -4 }, { -2131, 10, -4 }, { 11747, 10, -4 }, { -4137, 10, -4 }, { 9742, 10, -4 }, { -51816, 10, -4 }, { -53142, 10, -4 }, { 32154, 10, -4 }, { 78831, 10, -4 }, { 75077, 10, -4 }, { -72844, 10, -4 }, { 55003, 10, -4 }, { -65392, 10, -4 }, { -66718, 10, -4 }, { 40958, 10, -4 }, { 92308, 10, -4 }, { 8519, 10, -3 }, { 102117, 10, -4 }, { 98627, 10, -4 }, { -86994, 10, -4 }, { -11247, 10, -4 }, { -106543, 10, -4 }, { -29353, 10, -4 }, { -28166, 10, -4 }, { 17558, 10, -4 }, { -10137, 10, -4 }, { 14225, 10, -4 }, { -46098, 10, -4 }, { -48461, 10, -4 }, { 35848, 10, -4 }, { -69965, 10, -4 }, { -72116, 10, -4 }, { 37225, 10, -4 }, { 95107, 10, -4 }, { 82576, 10, -4 }, { 11261, 10, -3 }, { 106393, 10, -4 }, { -2306, 10, -4 }, { -15698, 10, -4 }, { -18558, 10, -4 }, { -109501, 10, -4 }, { -108379, 10, -4 }, { -112393, 10, -4 } }, y { { 1499, 10, -3 }, { -141, 10, -3 }, { 21403, 10, -4 }, { -865, 10, -3 }, { 12248, 10, -4 }, { -7818, 10, -4 }, { -4132, 10, -4 }, { -6322, 10, -4 }, { -2348, 10, -4 }, { -4509, 10, -4 }, { 9105, 10, -4 }, { 8017, 10, -4 }, { -14889, 10, -4 }, { -15978, 10, -4 }, { 7721, 10, -4 }, { -13979, 10, -4 }, { -5659, 10, -4 }, { 6263, 10, -4 }, { -5743, 10, -4 }, { -8, 10, -3 }, { 239, 10, -3 }, { 9753, 10, -4 }, { -11946, 10, -4 }, { 3769, 10, -4 }, { 9789, 10, -4 }, { -14513, 10, -4 }, { 932, 10, -4 }, { -11067, 10, -4 }, { 2049, 10, -4 }, { 28369, 10, -4 }, { -7756, 10, -4 }, { -17021, 10, -4 }, { -1107, 10, -4 }, { 17183, 10, -4 }, { -23941, 10, -4 }, { -25821, 10, -4 }, { 15455, 10, -4 }, { -23247, 10, -4 }, { -14967, 10, -4 }, { 19074, 10, -4 }, { -19874, 10, -4 }, { 12896, 10, -4 }, { 19141, 10, -4 }, { -23914, 10, -4 }, { 3471, 10, -4 }, { -17831, 10, -4 }, { 30276, 10, -4 }, { 37962, 10, -4 }, { 22692, 10, -4 }, { -16979, 10, -4 }, { 696, 10, -4 }, { -6748, 10, -4 } }, z { { 8709, 10, -4 }, { 2421, 10, -4 }, { 3541, 10, -4 }, { 7983, 10, -4 }, { -1646, 10, -4 }, { -2888, 10, -4 }, { -5978, 10, -4 }, { -8644, 10, -4 }, { 1574, 10, -4 }, { -154, 10, -4 }, { 2131, 10, -4 }, { 1262, 10, -4 }, { 146, 10, -4 }, { -724, 10, -4 }, { -10024, 10, -4 }, { 514, 10, -4 }, { -1083, 10, -4 }, { 4235, 10, -4 }, { -1866, 10, -4 }, { -104, 10, -3 }, { 2324, 10, -4 }, { -7547, 10, -4 }, { 299, 10, -3 }, { 3068, 10, -4 }, { 5997, 10, -4 }, { -6354, 10, -4 }, { 1466, 10, -4 }, { -4632, 10, -4 }, { 1554, 10, -4 }, { -8423, 10, -4 }, { 11088, 10, -4 }, { -10224, 10, -4 }, { -17822, 10, -4 }, { 1498, 10, -4 }, { -127, 10, -4 }, { -1784, 10, -4 }, { -15078, 10, -4 }, { 3715, 10, -4 }, { -5344, 10, -4 }, { -10762, 10, -4 }, { 8092, 10, -4 }, { 7629, 10, -4 }, { 10749, 10, -4 }, { -11131, 10, -4 }, { 2732, 10, -4 }, { -8093, 10, -4 }, { -14443, 10, -4 }, { -5641, 10, -4 }, { -14255, 10, -4 }, { 16157, 10, -4 }, { 17787, 10, -4 }, { 1899, 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 "005E691E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1053373, 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 { 40675, 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 { "10050765 1 18122342372513518270", "10076449 9 18335420162265097597", "11135926 11 18411688890127425639", "12013929 2 18343021073078070179", "12089408 11 16845568738094929164", "12522641 33 16988847177033423334", "14251764 18 13984659240209927566", "14251764 46 18407759239742810330", "15061470 23 16989125348488822769", "15131766 46 14474391743664374626", "15247644 1 16081088186676471699", "15328684 2 16371829778609302928", "15347591 1 17971746666776453330", "15510794 2 18341615931662452399", "15840311 113 17603590768084317692", "16087824 20 18411136897289430645", "18335252 98 18408040689250430126", "19315958 150 17346605166007853798", "20105231 36 18407759244059227627", "21267235 1 18409167714101211100", "21362267 20 18342174501230228399", "21792934 111 17917986192641129304", "21792961 116 18408600336642844397", "232437 2 18343584053608160191", "249057 3 16081374080768236190", "3092352 35 16370724833704596330", "335352 9 18412822507942078158", "33684 2 17847062181541741594", "4325135 7 17632294575762847012", "439807 62 18060136545048499120", "54039377 194 18186804686656668973", "58083652 198 15554446353451515962", "59521270 166 12751244688620514929", "6691757 9 15575004948979684937", "67123 10 18334857220980426742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61336, 10, -2 }, { 3964, 10, -2 }, { 175, 10, -2 }, { 87, 10, -2 }, { 72, 10, -2 }, { 71, 10, -2 }, { -1, 10, -2 }, { -466, 10, -2 }, { 495, 10, -2 }, { 6, 10, -2 }, { -18, 10, -2 }, { -53, 10, -2 }, { 8, 10, -2 }, { 199, 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 { 1327045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3382, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 46, 76, 39, 42, 49, 67, 77, 88, 83, 51, 26, 66, 69, 43, 2, 68, 33, 21, 80, 79, 8, 81, 13, 44, 6, 84, 71, 85, 87, 89, 4, 48, 38, 70, 78, 74, 1, 27, 32, 5, 50, 82, 31, 40, 23, 17, 64, 7, 59, 86, 24, 57, 34, 65, 45, 18, 58, 28, 35, 60, 54, 75, 19, 16, 37, 29, 20, 47, 15, 55, 53, 61, 90, 62, 30, 63, 41, 56, 10, 25, 22, 91, 73, 52, 72, 36, 9, 12, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.03", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.04", "19 0.23", "2 -0.36", "20 0.09", "21 0.33", "22 -0.15", "23 -0.15", "24 -0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.36", "30 0.28", "31 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.14", "8 0.42", "9 0.08" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 18 19 21 rings", "6 18 19 25 26 27 28 rings", "6 7 15 16 20 22 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }