PC-Compounds ::= { { id { id cid 46944182 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 15, 17, 12, 13, 10, 32, 11, 33, 14, 34, 18, 15, 16, 18, 19, 36, 11, 12, 26, 13, 27, 14, 28, 15, 29, 30, 31, 17, 18, 35, 20, 37, 38, 21, 22, 23, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 11, below 29, parity counterclockwise, 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 }, conformers { { x { { -25247, 10, -4 }, { 21793, 10, -4 }, { 33624, 10, -4 }, { 57661, 10, -4 }, { 41847, 10, -4 }, { 22141, 10, -4 }, { -22093, 10, -4 }, { 9276, 10, -4 }, { -17271, 10, -4 }, { 43913, 10, -4 }, { 35517, 10, -4 }, { 38343, 10, -4 }, { 33659, 10, -4 }, { 2665, 10, -3 }, { 21049, 10, -4 }, { 86, 10, -4 }, { 4997, 10, -4 }, { -13653, 10, -4 }, { -30612, 10, -4 }, { -38981, 10, -4 }, { -37201, 10, -4 }, { -48724, 10, -4 }, { -45169, 10, -4 }, { -56692, 10, -4 }, { -54914, 10, -4 }, { 43347, 10, -4 }, { 2586, 10, -3 }, { 46045, 10, -4 }, { 42311, 10, -4 }, { 18237, 10, -4 }, { 29685, 10, -4 }, { 62482, 10, -4 }, { 43692, 10, -4 }, { 14708, 10, -4 }, { -214, 10, -4 }, { -101, 10, -2 }, { -29786, 10, -4 }, { -35258, 10, -4 }, { -50238, 10, -4 }, { -43909, 10, -4 }, { -64277, 10, -4 }, { -61118, 10, -4 } }, y { { -26926, 10, -4 }, { 30795, 10, -4 }, { -4181, 10, -4 }, { -9693, 10, -4 }, { 6679, 10, -4 }, { -2873, 10, -3 }, { 27069, 10, -4 }, { 9793, 10, -4 }, { 4909, 10, -4 }, { -13335, 10, -4 }, { -1396, 10, -4 }, { -16648, 10, -4 }, { 5978, 10, -4 }, { -26388, 10, -4 }, { 14299, 10, -4 }, { 20068, 10, -4 }, { 32195, 10, -4 }, { 17821, 10, -4 }, { 1142, 10, -4 }, { -3388, 10, -4 }, { -15922, 10, -4 }, { 5294, 10, -4 }, { -19777, 10, -4 }, { 144, 10, -3 }, { -11096, 10, -4 }, { -21581, 10, -4 }, { -476, 10, -3 }, { -20418, 10, -4 }, { 1242, 10, -3 }, { -22279, 10, -4 }, { -35927, 10, -4 }, { -17554, 10, -4 }, { 1046, 10, -4 }, { -34973, 10, -4 }, { 41554, 10, -4 }, { -2289, 10, -4 }, { -672, 10, -3 }, { 9715, 10, -4 }, { 15102, 10, -4 }, { -29509, 10, -4 }, { 8199, 10, -4 }, { -14095, 10, -4 } }, z { { -4102, 10, -4 }, { 3684, 10, -4 }, { -10847, 10, -4 }, { 7287, 10, -4 }, { 22334, 10, -4 }, { -1802, 10, -3 }, { -6829, 10, -4 }, { -4711, 10, -4 }, { -11662, 10, -4 }, { 8504, 10, -4 }, { 1261, 10, -3 }, { -5281, 10, -4 }, { -603, 10, -4 }, { -4794, 10, -4 }, { -986, 10, -4 }, { -3846, 10, -4 }, { 512, 10, -4 }, { -7363, 10, -4 }, { -15752, 10, -4 }, { -4138, 10, -4 }, { 1719, 10, -4 }, { 788, 10, -4 }, { 125, 10, -2 }, { 1157, 10, -3 }, { 17425, 10, -4 }, { 15673, 10, -4 }, { 16585, 10, -4 }, { -12103, 10, -4 }, { -2656, 10, -4 }, { 879, 10, -4 }, { -372, 10, -4 }, { 4199, 10, -4 }, { 30043, 10, -4 }, { -17453, 10, -4 }, { 1973, 10, -4 }, { -11865, 10, -4 }, { -23335, 10, -4 }, { -2077, 10, -3 }, { -3641, 10, -4 }, { 17177, 10, -4 }, { 15409, 10, -4 }, { 2582, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4FB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512069, 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 { 65993, 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 { "10692045 39 18270419213344328915", "10928967 22 17604141627509693443", "11135609 12 18336830784618543810", "11211813 74 11023290659061856539", "11552529 35 17770221879827717439", "11796584 16 17749379322082962389", "12107183 9 18339934731940601593", "12422481 6 18343297059113177603", "12553582 1 18412544322931486916", "12596602 18 16343414102857703223", "12633257 1 18411699923993016319", "12670546 177 12035449437082632393", "13075007 39 18116736156129262827", "13103583 49 18340503226533037689", "13402501 40 18335141994228679563", "13533116 47 18127690655254446303", "13914758 101 18412823591592615493", "14251751 18 17749105582315724650", "14251764 30 16298682680469437841", "14347424 109 18411425042292492577", "14420673 8 18260553295049664051", "14480069 147 16443621269009242345", "14528608 73 8935003650988459905", "14790565 3 17544761587029073668", "15475509 84 17988652869467383777", "16110190 28 18340205292771890126", "1813 80 17240768427861052709", "193927 3 18334858290311382004", "1979834 28 18130794455424132070", "20403669 9 18334294262542663351", "20429552 37 18341622469287848915", "21315759 227 18113610166665790127", "21315764 119 15647878328884021431", "21421861 104 18338806705296966172", "21796203 349 18340781428581021608", "23559900 14 18335409197140069372", "2838139 119 11312060928520916673", "3117164 225 18270694073681663113", "314173 41 18334014994852088828", "341906 21 13901910037641780241", "3421961 26 18410013277250657864", "3737641 26 17986962843154773686", "439807 62 17167863058660259235", "5104073 3 18340494482032442273", "5486654 36 18335984168775413481", "56633871 153 18413389843601083455", "7097593 13 18051418663059160237", "79837 15 17694793917299699393", "8863177 126 17969231195089814523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4809, 10, -1 }, { 1271, 10, -2 }, { 367, 10, -2 }, { 15, 10, -1 }, { 572, 10, -2 }, { 79, 10, -2 }, { -29, 10, -2 }, { -648, 10, -2 }, { -568, 10, -2 }, { -164, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -44, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1004147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 26, 78, 90, 49, 59, 2, 150, 33, 138, 153, 110, 56, 119, 86, 77, 114, 157, 54, 130, 37, 134, 18, 170, 85, 19, 58, 173, 113, 131, 74, 10, 23, 137, 148, 97, 144, 139, 112, 125, 9, 96, 52, 81, 50, 25, 143, 38, 106, 13, 61, 95, 36, 4, 169, 88, 99, 21, 145, 14, 73, 71, 45, 133, 141, 177, 28, 41, 132, 55, 98, 5, 44, 147, 57, 48, 175, 92, 163, 20, 176, 123, 12, 108, 107, 17, 79, 161, 160, 165, 31, 24, 62, 155, 101, 87, 121, 151, 105, 149, 34, 135, 94, 166, 66, 40, 140, 7, 142, 11, 156, 42, 22, 162, 136, 152, 83, 168, 6, 103, 146, 68, 47, 174, 116, 159, 70, 15, 32, 75, 35, 72, 100, 30, 167, 93, 117, 109, 53, 122, 39, 46, 102, 3, 127, 172, 111, 129, 91, 164, 128, 8, 76, 64, 60, 51, 43, 69, 63, 82, 124, 115, 158, 178, 27, 154, 171, 80, 29, 16, 118, 126, 65, 104, 67, 89, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.28", "11 0.28", "12 0.28", "13 0.46", "14 0.28", "15 0.2", "16 0.14", "17 -0.11", "18 0.72", "19 0.44", "2 -0.08", "20 -0.14", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.56", "32 0.4", "33 0.4", "34 0.4", "35 0.15", "36 0.37", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.15", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 2 8 15 16 17 rings", "5 3 10 11 12 13 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }