PC-Compounds ::= { { id { id cid 16745640 }, 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 }, element { s, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 30, 31, 13, 14, 13, 15, 17, 28, 58, 21, 22, 23, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 17, 19, 16, 18, 21, 20, 20, 24, 41, 42, 43, 44, 45, 24, 26, 25, 46, 47, 48, 27, 49, 50, 29, 30, 28, 51, 52, 53, 54, 31, 55, 56, 57 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 15, bottom 17, below 19, 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, 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 }, conformers { { x { { 61734, 10, -4 }, { -38356, 10, -4 }, { -31048, 10, -4 }, { -17903, 10, -4 }, { -32318, 10, -4 }, { 58996, 10, -4 }, { 22085, 10, -4 }, { -53425, 10, -4 }, { -57702, 10, -4 }, { -5355, 10, -3 }, { -55097, 10, -4 }, { -58859, 10, -4 }, { -39684, 10, -4 }, { -25772, 10, -4 }, { -15312, 10, -4 }, { -1613, 10, -4 }, { -23224, 10, -4 }, { 829, 10, -4 }, { -26618, 10, -4 }, { -9173, 10, -4 }, { 8909, 10, -4 }, { 24677, 10, -4 }, { 32901, 10, -4 }, { 14563, 10, -4 }, { 35024, 10, -4 }, { 37953, 10, -4 }, { 4623, 10, -3 }, { 48405, 10, -4 }, { 43948, 10, -4 }, { 46528, 10, -4 }, { 56873, 10, -4 }, { -60457, 10, -4 }, { -6846, 10, -3 }, { -52576, 10, -4 }, { -43518, 10, -4 }, { -59939, 10, -4 }, { -44495, 10, -4 }, { -61003, 10, -4 }, { -69765, 10, -4 }, { -54648, 10, -4 }, { -34531, 10, -4 }, { -17197, 10, -4 }, { -29084, 10, -4 }, { -7497, 10, -4 }, { 7923, 10, -4 }, { 42257, 10, -4 }, { 30437, 10, -4 }, { 16383, 10, -4 }, { 25702, 10, -4 }, { 37258, 10, -4 }, { 55583, 10, -4 }, { 4393, 10, -3 }, { 39386, 10, -4 }, { 51138, 10, -4 }, { 39091, 10, -4 }, { 44685, 10, -4 }, { 63691, 10, -4 }, { 60156, 10, -4 } }, y { { -23711, 10, -4 }, { -6752, 10, -4 }, { 2683, 10, -4 }, { 8497, 10, -4 }, { -28075, 10, -4 }, { 49094, 10, -4 }, { -243, 10, -4 }, { 6808, 10, -4 }, { 9024, 10, -4 }, { 20612, 10, -4 }, { 23799, 10, -4 }, { 30274, 10, -4 }, { 864, 10, -4 }, { -12989, 10, -4 }, { -2172, 10, -4 }, { -5333, 10, -4 }, { -22196, 10, -4 }, { -16664, 10, -4 }, { -21417, 10, -4 }, { -24486, 10, -4 }, { 2153, 10, -4 }, { -11257, 10, -4 }, { 8486, 10, -4 }, { -19278, 10, -4 }, { 20152, 10, -4 }, { -14032, 10, -4 }, { 29529, 10, -4 }, { 40849, 10, -4 }, { -8713, 10, -4 }, { -22343, 10, -4 }, { -13164, 10, -4 }, { -98, 10, -4 }, { 7064, 10, -4 }, { 2642, 10, -4 }, { 23683, 10, -4 }, { 20696, 10, -4 }, { 255, 10, -2 }, { 27664, 10, -4 }, { 31071, 10, -4 }, { 4031, 10, -3 }, { -28962, 10, -4 }, { -26594, 10, -4 }, { -15188, 10, -4 }, { -32722, 10, -4 }, { 1073, 10, -3 }, { 2974, 10, -4 }, { 12441, 10, -4 }, { -277, 10, -2 }, { 25881, 10, -4 }, { 16475, 10, -4 }, { 23922, 10, -4 }, { 33716, 10, -4 }, { 46974, 10, -4 }, { 36926, 10, -4 }, { -1997, 10, -4 }, { -27713, 10, -4 }, { -10736, 10, -4 }, { 5621, 10, -3 } }, z { { 6331, 10, -4 }, { -9004, 10, -4 }, { 10777, 10, -4 }, { -18351, 10, -4 }, { 6809, 10, -4 }, { -1885, 10, -4 }, { -7622, 10, -4 }, { 2918, 10, -4 }, { 17435, 10, -4 }, { -3744, 10, -4 }, { 19997, 10, -4 }, { 6793, 10, -4 }, { 2303, 10, -4 }, { -10847, 10, -4 }, { -12827, 10, -4 }, { -7993, 10, -4 }, { 968, 10, -4 }, { 868, 10, -4 }, { -23567, 10, -4 }, { 5231, 10, -4 }, { -11729, 10, -4 }, { 1035, 10, -4 }, { -12268, 10, -4 }, { 525, 10, -3 }, { -2653, 10, -4 }, { 5445, 10, -4 }, { -7168, 10, -4 }, { 2781, 10, -4 }, { 17225, 10, -4 }, { -1423, 10, -4 }, { 18915, 10, -4 }, { -1884, 10, -4 }, { 18377, 10, -4 }, { 247, 10, -2 }, { -694, 10, -3 }, { -12639, 10, -4 }, { 222, 10, -2 }, { 28351, 10, -4 }, { 5966, 10, -4 }, { 571, 10, -3 }, { -22759, 10, -4 }, { -25676, 10, -4 }, { -32246, 10, -4 }, { 12104, 10, -4 }, { -18294, 10, -4 }, { -13732, 10, -4 }, { -22216, 10, -4 }, { 11877, 10, -4 }, { -178, 10, -3 }, { 7407, 10, -4 }, { -8377, 10, -4 }, { -17043, 10, -4 }, { 3759, 10, -4 }, { 12628, 10, -4 }, { 24197, 10, -4 }, { -1063, 10, -3 }, { 26943, 10, -4 }, { 464, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FF84A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700305, 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 { 50772, 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 { "11135609 201 18196941182483087369", "11405975 8 18334293180068752834", "12107183 9 18337388240960777210", "12422481 6 18042124267498545703", "12616971 3 18408881819618866806", "12633257 1 18260827077086033910", "13140716 1 18186800309568419250", "13383661 66 12290812773792214912", "13540713 5 18269544087175906590", "13782708 43 13551474713876290370", "14739800 52 18200027494738356016", "14790565 3 18411142390225333701", "14849402 71 18334018302816014620", "14950920 106 17604159146839321625", "14955137 171 18117561721836768594", "15238133 3 18060420179438899552", "15347590 135 17754182203779806883", "15475509 8 18196666098919373302", "16112460 7 18407761426155594256", "20739085 24 17895486846718866820", "20775438 99 10592038060298954500", "22122407 14 18337686212996614425", "23522609 53 17678203553734958182", "23559900 14 17346332461723457790", "23569914 152 10517217285690814369", "23569943 247 17905595615060946170", "24771293 8 18269537461001042344", "249057 25 18201424892296277591", "268830 7 18335974354911753062", "2838139 119 18264766572326416885", "3117164 225 18334296448348532507", "3411729 13 18043802299127377680", "350125 39 18187367571715946252", "392239 28 17386582254175144651", "4112364 45 18338807723774031825", "5104073 3 18114462357123679466", "57724786 102 18410290333190901832", "6058803 2 18269256015409543246", "7226269 152 18058726897383318033", "999808 66 16371573570486786650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60749, 10, -2 }, { 1617, 10, -2 }, { 45, 10, -1 }, { 171, 10, -2 }, { 163, 10, -2 }, { 579, 10, -2 }, { -1, 10, -2 }, { 1018, 10, -2 }, { -703, 10, -2 }, { -578, 10, -2 }, { -11, 10, -2 }, { 91, 10, -2 }, { -19, 10, -2 }, { -337, 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 { 1297472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3399, 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 { 1, 9, 109, 80, 64, 86, 38, 122, 115, 103, 23, 37, 60, 82, 5, 74, 116, 52, 75, 105, 36, 55, 119, 79, 124, 65, 112, 108, 29, 49, 22, 96, 83, 32, 106, 95, 81, 73, 125, 77, 69, 110, 111, 78, 45, 62, 121, 97, 59, 89, 10, 42, 87, 54, 48, 90, 30, 104, 99, 92, 123, 98, 15, 114, 120, 68, 107, 13, 51, 40, 16, 44, 100, 53, 20, 93, 63, 102, 70, 2, 28, 33, 47, 66, 46, 3, 84, 76, 58, 88, 31, 56, 24, 18, 71, 6, 101, 117, 27, 50, 57, 41, 35, 21, 11, 7, 34, 118, 61, 72, 19, 43, 85, 26, 91, 39, 113, 94, 12, 14, 8, 67, 25, 4, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "13 0.66", "14 0.4", "15 0.49", "16 0.01", "17 0.49", "2 -0.43", "20 -0.14", "21 -0.05", "22 0.15", "23 0.37", "24 -0.15", "26 -0.05", "28 0.28", "29 -0.15", "3 -0.57", "30 -0.11", "31 -0.11", "4 -0.57", "44 0.15", "45 0.15", "48 0.15", "5 -0.57", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "6 -0.68", "7 -0.57", "8 0.06" } }, { 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 { 94, 10, -1 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 cation", "5 1 26 29 30 31 rings", "5 8 9 10 11 12 rings", "6 14 15 16 17 18 20 rings", "6 7 16 18 21 22 24 rings" } } }, count { heavy-atom 31, 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 1 } } }