PC-Compounds ::= { { id { id cid 69963821 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 15, 13, 35, 14, 36, 16, 40, 12, 17, 18, 17, 20, 37, 17, 19, 18, 24, 22, 24, 23, 27, 44, 22, 45, 46, 13, 29, 14, 30, 15, 31, 16, 32, 33, 34, 19, 22, 21, 38, 39, 23, 41, 42, 25, 43, 26, 28, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 32, 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, 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 }, conformers { { x { { -18038, 10, -4 }, { 12682, 10, -4 }, { 3989, 10, -4 }, { -42252, 10, -4 }, { -909, 10, -3 }, { 1203, 10, -3 }, { -6144, 10, -4 }, { -32106, 10, -4 }, { -41208, 10, -4 }, { 40545, 10, -4 }, { -28404, 10, -4 }, { -6196, 10, -4 }, { -1198, 10, -4 }, { -5115, 10, -4 }, { -1854, 10, -3 }, { -30321, 10, -4 }, { -539, 10, -4 }, { -20912, 10, -4 }, { -18878, 10, -4 }, { 22084, 10, -4 }, { 36074, 10, -4 }, { -2958, 10, -3 }, { 40354, 10, -4 }, { -41741, 10, -4 }, { 44532, 10, -4 }, { 4733, 10, -3 }, { 44774, 10, -4 }, { 45869, 10, -4 }, { 882, 10, -4 }, { -6483, 10, -4 }, { -5347, 10, -4 }, { -202, 10, -2 }, { -30957, 10, -4 }, { -29605, 10, -4 }, { 1519, 10, -3 }, { 88, 10, -3 }, { 15149, 10, -4 }, { 21695, 10, -4 }, { 19753, 10, -4 }, { -49615, 10, -4 }, { 36453, 10, -4 }, { 43315, 10, -4 }, { -51196, 10, -4 }, { 38012, 10, -4 }, { -19737, 10, -4 }, { -36323, 10, -4 }, { 5082, 10, -3 }, { 45591, 10, -4 }, { 36239, 10, -4 }, { 53081, 10, -4 }, { 49327, 10, -4 } }, y { { -19314, 10, -4 }, { -16968, 10, -4 }, { -39417, 10, -4 }, { -29812, 10, -4 }, { 2695, 10, -4 }, { 10606, 10, -4 }, { 24791, 10, -4 }, { 1491, 10, -4 }, { 23735, 10, -4 }, { 15659, 10, -4 }, { 4369, 10, -3 }, { -12023, 10, -4 }, { -1868, 10, -3 }, { -33148, 10, -4 }, { -31776, 10, -4 }, { -3119, 10, -3 }, { 13142, 10, -4 }, { 8048, 10, -4 }, { 21755, 10, -4 }, { 20827, 10, -4 }, { 14712, 10, -4 }, { 29687, 10, -4 }, { 8414, 10, -4 }, { 10206, 10, -4 }, { -438, 10, -3 }, { -4843, 10, -4 }, { 7681, 10, -4 }, { -15589, 10, -4 }, { -12835, 10, -4 }, { -1467, 10, -3 }, { -39068, 10, -4 }, { -39677, 10, -4 }, { -40415, 10, -4 }, { -22706, 10, -4 }, { -22385, 10, -4 }, { -48523, 10, -4 }, { 1064, 10, -4 }, { 28681, 10, -4 }, { 2551, 10, -3 }, { -29491, 10, -4 }, { 7216, 10, -4 }, { 22517, 10, -4 }, { 5777, 10, -4 }, { 25404, 10, -4 }, { 48157, 10, -4 }, { 49235, 10, -4 }, { -13348, 10, -4 }, { 11617, 10, -4 }, { -17819, 10, -4 }, { -13142, 10, -4 }, { -24691, 10, -4 } }, z { { -10398, 10, -4 }, { 8276, 10, -4 }, { -5056, 10, -4 }, { -987, 10, -4 }, { -4802, 10, -4 }, { -11473, 10, -4 }, { -4612, 10, -4 }, { 2868, 10, -4 }, { 7111, 10, -4 }, { 9749, 10, -4 }, { 3872, 10, -4 }, { -6561, 10, -4 }, { 6219, 10, -4 }, { 3967, 10, -4 }, { -31, 10, -2 }, { 6528, 10, -4 }, { -7116, 10, -4 }, { -544, 10, -4 }, { -496, 10, -4 }, { -14307, 10, -4 }, { -14914, 10, -4 }, { 352, 10, -3 }, { -1882, 10, -4 }, { 657, 10, -3 }, { 1047, 10, -4 }, { 14929, 10, -4 }, { 20059, 10, -4 }, { -8466, 10, -4 }, { -14869, 10, -4 }, { 14954, 10, -4 }, { 13161, 10, -4 }, { -10512, 10, -4 }, { 12386, 10, -4 }, { 13385, 10, -4 }, { 1595, 10, -3 }, { -6465, 10, -4 }, { -13021, 10, -4 }, { -6664, 10, -4 }, { -23937, 10, -4 }, { 5355, 10, -4 }, { -22911, 10, -4 }, { -1755, 10, -3 }, { 9513, 10, -4 }, { 10634, 10, -4 }, { 1199, 10, -4 }, { 6828, 10, -4 }, { 2062, 10, -3 }, { 30092, 10, -4 }, { -13177, 10, -4 }, { -16331, 10, -4 }, { -3459, 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 "042B902D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560334, 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 { 91499, 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 { "1100329 8 18266182914932566905", "12173636 292 18341040865711439886", "12422481 6 18194992770960102155", "12553582 1 17906740554699106302", "12633257 1 18339622483549413336", "12788726 201 18119541078725858900", "12839892 36 18335707109288463401", "12925494 130 17764307237067427625", "13140716 1 18266181810846448961", "13583140 156 17561075947656737008", "13692114 37 18343584015269868471", "14178342 30 18337381725922227988", "14866123 147 18409167675668330858", "15042514 8 18337962285072920261", "15403338 16 16445301270978543233", "15420108 30 18121210975027652205", "16110190 28 18189602853797905562", "17818456 19 18336550528826879078", "19591789 44 18337957762018599076", "21033648 29 18197485243519409864", "21421861 104 17830459740656629792", "23557571 272 18199753703684588242", "23559900 14 18271821116039088300", "23728640 28 18409452522046097738", "25147074 1 17968381264381029956", "338550 245 18334305249079374476", "345986 75 18044078284181381770", "5265222 85 18338537265762540430", "5309563 4 17328872504832200546", "56633871 153 18116419346509453034", "58807428 26 18265616485311967296", "6004065 56 17189517097913131879", "6287921 2 18051412859898817331", "653340 110 18341327885543573266", "7064713 232 18338509755774426400", "79837 15 18338525136083929577", "9981440 41 18193561069571974001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51788, 10, -2 }, { 941, 10, -2 }, { 502, 10, -2 }, { 129, 10, -2 }, { 727, 10, -2 }, { 153, 10, -2 }, { -18, 10, -2 }, { -204, 10, -2 }, { -272, 10, -2 }, { -593, 10, -2 }, { 3, 10, -2 }, { 161, 10, -2 }, { -28, 10, -2 }, { -74, 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 { 1121051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 28, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 116, 82, 12, 66, 77, 120, 69, 111, 85, 124, 107, 53, 43, 8, 100, 42, 17, 35, 26, 68, 15, 33, 14, 72, 75, 37, 101, 60, 25, 29, 61, 50, 119, 44, 39, 58, 88, 41, 113, 109, 95, 52, 98, 84, 27, 30, 76, 125, 38, 90, 78, 80, 121, 49, 2, 83, 94, 63, 31, 74, 118, 103, 20, 114, 57, 96, 87, 115, 56, 64, 79, 16, 81, 7, 19, 110, 89, 11, 9, 70, 54, 5, 73, 123, 91, 46, 97, 65, 28, 40, 32, 108, 93, 62, 59, 21, 10, 102, 4, 92, 24, 67, 34, 36, 3, 99, 48, 6, 105, 117, 55, 106, 122, 47, 71, 18, 112, 13, 51, 104, 22, 23, 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 { "38", "1 -0.56", "10 0.03", "11 -0.9", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.27", "18 0.11", "19 0.23", "2 -0.68", "20 0.37", "21 0.18", "22 0.41", "23 -0.33", "24 0.47", "25 -0.18", "26 -0.15", "27 -0.3", "28 0.18", "3 -0.68", "35 0.4", "36 0.4", "37 0.4", "4 -0.68", "40 0.4", "43 0.15", "44 0.27", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "5 0.05", "6 -0.85", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 7, 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 8 9 24 cation", "4 5 6 7 17 cation", "5 1 12 13 14 15 rings", "5 10 23 25 26 27 rings", "5 5 7 17 18 19 rings", "6 8 9 18 19 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }