PC-Compounds ::= { { id { id cid 4668744 }, 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 }, element { s, o, 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, 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, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 23, 14, 22, 7, 8, 9, 29, 11, 14, 46, 16, 22, 24, 10, 30, 31, 12, 32, 33, 13, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 15, 17, 19, 17, 18, 47, 20, 20, 48, 49, 22, 23, 25, 26, 50, 51, 52, 27, 53, 28, 54, 28, 55, 56 }, order { single, single, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { -3837, 10, -3 }, { 22878, 10, -4 }, { -32475, 10, -4 }, { 55475, 10, -4 }, { 23102, 10, -4 }, { -17001, 10, -4 }, { 45045, 10, -4 }, { 54519, 10, -4 }, { 69407, 10, -4 }, { 47097, 10, -4 }, { 3643, 10, -3 }, { 40793, 10, -4 }, { 70213, 10, -4 }, { 17109, 10, -4 }, { 3719, 10, -4 }, { -13426, 10, -4 }, { -453, 10, -4 }, { -22028, 10, -4 }, { -4925, 10, -4 }, { -1771, 10, -3 }, { -40029, 10, -4 }, { -29596, 10, -4 }, { -45225, 10, -4 }, { -629, 10, -3 }, { -45459, 10, -4 }, { -55787, 10, -4 }, { -55918, 10, -4 }, { -61095, 10, -4 }, { 53768, 10, -4 }, { 35223, 10, -4 }, { 45572, 10, -4 }, { 6205, 10, -3 }, { 57073, 10, -4 }, { 7218, 10, -3 }, { 76111, 10, -4 }, { 4678, 10, -3 }, { 56744, 10, -4 }, { 38511, 10, -4 }, { 365, 10, -2 }, { 37827, 10, -4 }, { 33097, 10, -4 }, { 40841, 10, -4 }, { 65379, 10, -4 }, { 65857, 10, -4 }, { 8072, 10, -3 }, { 17875, 10, -4 }, { 6436, 10, -4 }, { -1919, 10, -4 }, { -24269, 10, -4 }, { -10407, 10, -4 }, { 334, 10, -4 }, { -699, 10, -4 }, { -41628, 10, -4 }, { -59955, 10, -4 }, { -60069, 10, -4 }, { -69263, 10, -4 } }, y { { 8817, 10, -4 }, { 31279, 10, -4 }, { -30321, 10, -4 }, { -13382, 10, -4 }, { 11781, 10, -4 }, { -12861, 10, -4 }, { -7998, 10, -4 }, { -7716, 10, -4 }, { -11805, 10, -4 }, { 7012, 10, -4 }, { 13387, 10, -4 }, { -10661, 10, -4 }, { -18741, 10, -4 }, { 20947, 10, -4 }, { 17788, 10, -4 }, { 1048, 10, -4 }, { 4485, 10, -4 }, { 11518, 10, -4 }, { 27995, 10, -4 }, { 24882, 10, -4 }, { -10762, 10, -4 }, { -18525, 10, -4 }, { 1198, 10, -4 }, { -22144, 10, -4 }, { -16442, 10, -4 }, { 7471, 10, -4 }, { -10094, 10, -4 }, { 1845, 10, -4 }, { -23502, 10, -4 }, { -10506, 10, -4 }, { -13224, 10, -4 }, { -13014, 10, -4 }, { 2909, 10, -4 }, { -1238, 10, -4 }, { -1683, 10, -3 }, { 12211, 10, -4 }, { 927, 10, -3 }, { 24076, 10, -4 }, { 8829, 10, -4 }, { -21082, 10, -4 }, { -4098, 10, -4 }, { -8863, 10, -4 }, { -12979, 10, -4 }, { -28782, 10, -4 }, { -19799, 10, -4 }, { 3757, 10, -4 }, { -3472, 10, -4 }, { 38424, 10, -4 }, { 33039, 10, -4 }, { -31279, 10, -4 }, { -17582, 10, -4 }, { -24965, 10, -4 }, { -25826, 10, -4 }, { 1683, 10, -3 }, { -14496, 10, -4 }, { 6787, 10, -4 } }, z { { 171, 10, -2 }, { 502, 10, -4 }, { 6908, 10, -4 }, { 2089, 10, -4 }, { -12048, 10, -4 }, { 7482, 10, -4 }, { -6982, 10, -4 }, { 16045, 10, -4 }, { -3492, 10, -4 }, { -8561, 10, -4 }, { -17403, 10, -4 }, { 2169, 10, -3 }, { -16915, 10, -4 }, { -333, 10, -3 }, { 1386, 10, -4 }, { 6513, 10, -4 }, { 2189, 10, -4 }, { 10376, 10, -4 }, { 5069, 10, -4 }, { 9603, 10, -4 }, { -2361, 10, -4 }, { 4687, 10, -4 }, { 2634, 10, -4 }, { 11256, 10, -4 }, { -13974, 10, -4 }, { -4097, 10, -4 }, { -20658, 10, -4 }, { -15709, 10, -4 }, { 2905, 10, -4 }, { -2881, 10, -4 }, { -16579, 10, -4 }, { 21991, 10, -4 }, { 16075, 10, -4 }, { -3884, 10, -4 }, { 3573, 10, -4 }, { 1056, 10, -4 }, { -13203, 10, -4 }, { -18599, 10, -4 }, { -27362, 10, -4 }, { 20109, 10, -4 }, { 17514, 10, -4 }, { 32497, 10, -4 }, { -2486, 10, -3 }, { -16636, 10, -4 }, { -19834, 10, -4 }, { -15391, 10, -4 }, { -501, 10, -4 }, { 4523, 10, -4 }, { 12586, 10, -4 }, { 15655, 10, -4 }, { 18683, 10, -4 }, { 228, 10, -3 }, { -17911, 10, -4 }, { -442, 10, -4 }, { -29677, 10, -4 }, { -2089, 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 "00473D4800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 980668, 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 { 40613, 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 { "10369192 42 13118008798543954275", "10483366 6 18189043232133051589", "10721379 63 11819538296383341600", "11135609 201 8790593785264578084", "11479125 193 14349503707082163422", "12555020 224 18335423482448494375", "12760667 363 18341899571365548596", "13782708 43 18043250348253541859", "14931854 50 17749399122831951066", "15001296 14 18187362173200394426", "15052358 14 18187078451612974687", "15183329 4 17894907421265648967", "15188451 53 17418089914534974692", "15420108 30 17765722317275063457", "16126227 98 8502073164040076198", "17349148 13 18343587356089792753", "17857418 61 18412827988584377428", "19377110 9 10952050069668726409", "19958102 18 18113328721822273277", "20028762 73 18060420201373088358", "20511986 3 18261390122192990916", "21033648 29 13840276922559112990", "21279426 13 18333729151946281655", "21315764 371 15482681194508066622", "23559900 14 18340206409358502856", "23929065 36 18059000675515812833", "3004659 81 18187083962377775014", "312425 83 17024315334121308661", "339767 52 18411980273883266078", "3459 83 18408604760137340863", "3729539 64 17822563924324617331", "392239 28 13183017440832208813", "4098825 35 13623529039802548336", "4394409 98 18260820467242252343", "444769 64 18340779152374955121", "504579 68 18263380186984670724", "5104073 3 17916321578516555689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 1685, 10, -2 }, { 301, 10, -2 }, { 184, 10, -2 }, { 1641, 10, -2 }, { 8, 10, -1 }, { -7, 10, -2 }, { -952, 10, -2 }, { -655, 10, -2 }, { -4, 10, -2 }, { 27, 10, -2 }, { 29, 10, -2 }, { -46, 10, -2 }, { -114, 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 { 1152046, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3158, 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, 69, 41, 82, 52, 65, 88, 58, 2, 56, 77, 9, 30, 27, 84, 46, 39, 24, 73, 51, 32, 63, 31, 76, 53, 36, 67, 35, 48, 79, 83, 38, 7, 12, 50, 28, 29, 57, 55, 34, 4, 40, 1, 59, 61, 8, 17, 26, 70, 13, 64, 42, 81, 43, 68, 5, 86, 44, 62, 74, 45, 16, 78, 87, 75, 54, 47, 10, 33, 66, 19, 21, 49, 72, 22, 60, 85, 18, 37, 15, 71, 25, 6, 11, 23, 20, 80, 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 { "34", "1 -0.2", "11 0.3", "14 0.54", "15 0.09", "16 0.12", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.54", "23 0.1", "24 0.3", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.45", "3 -0.57", "4 -0.96", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.48", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 84, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 15 16 17 18 19 20 rings", "6 21 23 25 26 27 28 rings", "7 1 6 16 18 21 22 23 rings" } } }, count { heavy-atom 28, 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 2 } } }