PC-Compounds ::= { { id { id cid 5074 }, 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, 53, 54, 55, 56, 57, 58, 59 }, element { s, f, f, o, n, n, 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, c, c, h, h, h, h, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34 }, aid2 { 25, 34, 32, 33, 20, 8, 9, 13, 20, 25, 31, 19, 25, 10, 35, 36, 11, 37, 38, 12, 39, 40, 12, 41, 42, 15, 14, 43, 44, 16, 45, 46, 17, 18, 19, 20, 21, 23, 22, 24, 26, 27, 47, 28, 48, 29, 49, 30, 50, 51, 52, 53, 32, 54, 33, 55, 32, 56, 33, 57, 34, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -85532, 10, -4 }, { 47093, 10, -4 }, { 64943, 10, -4 }, { -40111, 10, -4 }, { -7407, 10, -4 }, { -61313, 10, -4 }, { -66807, 10, -4 }, { -2604, 10, -4 }, { 1646, 10, -4 }, { 11419, 10, -4 }, { 15838, 10, -4 }, { 20899, 10, -4 }, { -20987, 10, -4 }, { -30532, 10, -4 }, { 32672, 10, -4 }, { -44474, 10, -4 }, { 36513, 10, -4 }, { 41263, 10, -4 }, { -53864, 10, -4 }, { -48237, 10, -4 }, { 43559, 10, -4 }, { 39768, 10, -4 }, { 3289, 10, -3 }, { 5043, 10, -3 }, { -69791, 10, -4 }, { -51017, 10, -4 }, { 47158, 10, -4 }, { 47829, 10, -4 }, { 36489, 10, -4 }, { 58489, 10, -4 }, { -67129, 10, -4 }, { 43623, 10, -4 }, { 5719, 10, -3 }, { -79906, 10, -4 }, { -2597, 10, -4 }, { -8783, 10, -4 }, { 1916, 10, -4 }, { -2022, 10, -4 }, { 14337, 10, -4 }, { 10976, 10, -4 }, { 15671, 10, -4 }, { 21979, 10, -4 }, { -21261, 10, -4 }, { -24305, 10, -4 }, { -30155, 10, -4 }, { -27805, 10, -4 }, { 46356, 10, -4 }, { 32501, 10, -4 }, { 27323, 10, -4 }, { 51522, 10, -4 }, { -40419, 10, -4 }, { -56316, 10, -4 }, { -54534, 10, -4 }, { 52713, 10, -4 }, { 46819, 10, -4 }, { 33737, 10, -4 }, { 65779, 10, -4 }, { -61413, 10, -4 }, { -86173, 10, -4 } }, y { { 2979, 10, -4 }, { -53664, 10, -4 }, { 41888, 10, -4 }, { -14982, 10, -4 }, { 8524, 10, -4 }, { -551, 10, -3 }, { 11556, 10, -4 }, { -5203, 10, -4 }, { 18395, 10, -4 }, { -7288, 10, -4 }, { 17251, 10, -4 }, { 3145, 10, -4 }, { 10131, 10, -4 }, { 623, 10, -4 }, { 121, 10, -4 }, { 2136, 10, -4 }, { -14215, 10, -4 }, { 11257, 10, -4 }, { 1059, 10, -3 }, { -7071, 10, -4 }, { -20011, 10, -4 }, { 15624, 10, -4 }, { -21207, 10, -4 }, { 16822, 10, -4 }, { 3663, 10, -4 }, { 20328, 10, -4 }, { -33448, 10, -4 }, { 2606, 10, -3 }, { -34645, 10, -4 }, { 27259, 10, -4 }, { -12701, 10, -4 }, { -40765, 10, -4 }, { 31878, 10, -4 }, { -9519, 10, -4 }, { -7613, 10, -4 }, { -12647, 10, -4 }, { 17192, 10, -4 }, { 28525, 10, -4 }, { -17637, 10, -4 }, { -6299, 10, -4 }, { 19851, 10, -4 }, { 24883, 10, -4 }, { 8386, 10, -4 }, { 20461, 10, -4 }, { 2364, 10, -4 }, { -9899, 10, -4 }, { -1441, 10, -3 }, { 11175, 10, -4 }, { -16545, 10, -4 }, { 13309, 10, -4 }, { 21323, 10, -4 }, { 17257, 10, -4 }, { 30331, 10, -4 }, { -38216, 10, -4 }, { 2966, 10, -3 }, { -40345, 10, -4 }, { 3179, 10, -3 }, { -20159, 10, -4 }, { -14015, 10, -4 } }, z { { -10241, 10, -4 }, { -125, 10, -3 }, { -15338, 10, -4 }, { -8879, 10, -4 }, { 10266, 10, -4 }, { -8392, 10, -4 }, { 7267, 10, -4 }, { 7944, 10, -4 }, { 4143, 10, -4 }, { 13771, 10, -4 }, { 9823, 10, -4 }, { 8517, 10, -4 }, { 5072, 10, -4 }, { 12228, 10, -4 }, { 2877, 10, -4 }, { 7157, 10, -4 }, { 1788, 10, -4 }, { -1983, 10, -4 }, { 12026, 10, -4 }, { -4158, 10, -4 }, { 12119, 10, -4 }, { -1497, 10, -3 }, { -9525, 10, -4 }, { 6677, 10, -4 }, { -2463, 10, -4 }, { 2317, 10, -3 }, { 11087, 10, -4 }, { -19517, 10, -4 }, { -10556, 10, -4 }, { 213, 10, -3 }, { -18607, 10, -4 }, { -251, 10, -4 }, { -10967, 10, -4 }, { -20964, 10, -4 }, { -2773, 10, -4 }, { 13017, 10, -4 }, { -6773, 10, -4 }, { 6212, 10, -4 }, { 11833, 10, -4 }, { 24704, 10, -4 }, { 20495, 10, -4 }, { 499, 10, -3 }, { -577, 10, -3 }, { 6727, 10, -4 }, { 23057, 10, -4 }, { 11094, 10, -4 }, { 20997, 10, -4 }, { -21709, 10, -4 }, { -17604, 10, -4 }, { 16899, 10, -4 }, { 25617, 10, -4 }, { 32248, 10, -4 }, { 20396, 10, -4 }, { 19108, 10, -4 }, { -29713, 10, -4 }, { -19382, 10, -4 }, { 8783, 10, -4 }, { -23942, 10, -4 }, { -28531, 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 "000013D200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927151, 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 { 35609, 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 { "10462674 125 9218950462909679245", "10554248 39 18334575716112992333", "10595046 47 18202002127379692009", "10675989 125 18260266326535813154", "10721379 63 18267322966993708378", "11135926 11 18336836385081675184", "11181472 205 18411703150094152277", "11475781 23 16805038528067132625", "12342043 65 12750975298943608872", "12522641 33 18340210791427651988", "13150687 139 18269573774913022892", "13540713 5 18057338201344774984", "1361 4 18412543245686583479", "14068700 675 18055639404804509218", "14118638 360 18273217512838357625", "14347332 77 17989199323173087025", "15001296 14 18334289847311729819", "15082195 135 18411697729380889593", "15119646 104 18271803501861060275", "15183329 4 17917993889137795681", "15250474 111 18202841054646495015", "15276724 80 18335420141291785253", "15484559 13 18270685385242001796", "15684393 108 18338792421169533863", "1577012 14 18130792248744436937", "16993427 108 17681826312159777610", "20028762 73 17987794090672190895", "20721686 124 18040430010955510258", "20775438 99 18408603673643439018", "21033648 29 15791731919112554513", "21779490 71 17968093187222486941", "23081809 10 18201441355269978601", "23522609 53 17986697938120024777", "249057 25 18130510717426476801", "255183 451 18197503914221942582", "3004659 81 18271811172783550546", "3178227 256 10015594908475811716", "34797466 226 17894344484708741397", "3534868 343 18409738339768417068", "4073 2 18260833751945136955", "4149490 64 18186240653548829810", "4197921 191 18343864420778343773", "44249763 50 16081084918533159227", "44880568 143 17822560626538911877", "504579 68 18343868822582038197", "5470011 282 18335412492429278015", "57359948 33 18187636999119884093", "6058803 2 18056780736281017960", "6289498 60 11387190486214913959", "9962374 69 18339921511577713522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66819, 10, -2 }, { 233, 10, -1 }, { 465, 10, -2 }, { 181, 10, -2 }, { 4143, 10, -2 }, { 386, 10, -2 }, { -3, 10, -1 }, { -285, 10, -2 }, { -944, 10, -2 }, { -1459, 10, -2 }, { -113, 10, -2 }, { 13, 10, -1 }, { -58, 10, -2 }, { -484, 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 { 1455517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 13, 19, 18, 6, 16, 11, 17, 10, 7, 14, 20, 3, 12, 4, 9, 1, 8, 5 } } } } }, 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 -0.24", "10 0.14", "11 0.14", "12 -0.28", "13 0.27", "14 0.14", "15 -0.06", "16 -0.12", "17 0.03", "18 0.03", "19 0.03", "2 -0.19", "20 0.62", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.65", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 -0.04", "32 0.19", "33 0.19", "34 -0.05", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.23", "7 -0.62", "8 0.27", "9 0.27" } }, { 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 4 acceptor", "1 5 cation", "5 1 6 25 31 34 rings", "6 17 21 23 27 29 32 rings", "6 18 22 24 28 30 33 rings", "6 5 8 9 10 11 12 rings", "6 6 7 16 19 20 25 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }