PC-Compounds ::= { { id { id cid 67849861 }, 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 }, element { s, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 21, 11, 16, 27, 44, 27, 17, 22, 7, 9, 10, 12, 13, 14, 15, 20, 14, 28, 15, 29, 18, 19, 18, 30, 19, 31, 32, 33, 17, 34, 35, 36, 37, 27, 38, 39, 22, 23, 24, 25, 40, 26, 41, 26, 42, 43 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 5182, 10, -3 }, { 21704, 10, -4 }, { -97181, 10, -4 }, { -77942, 10, -4 }, { 5083, 10, -3 }, { -3412, 10, -3 }, { -19713, 10, -4 }, { -61905, 10, -4 }, { -40301, 10, -4 }, { -41834, 10, -4 }, { 8074, 10, -4 }, { -13804, 10, -4 }, { -11726, 10, -4 }, { -54193, 10, -4 }, { -55726, 10, -4 }, { 29168, 10, -4 }, { 43625, 10, -4 }, { 89, 10, -4 }, { 2167, 10, -4 }, { -76758, 10, -4 }, { 66466, 10, -4 }, { 63955, 10, -4 }, { 79257, 10, -4 }, { 74642, 10, -4 }, { 89655, 10, -4 }, { 874, 10, -2 }, { -83648, 10, -4 }, { -34735, 10, -4 }, { -37451, 10, -4 }, { -19615, 10, -4 }, { -15877, 10, -4 }, { -58899, 10, -4 }, { -61624, 10, -4 }, { 27259, 10, -4 }, { 26514, 10, -4 }, { 4642, 10, -4 }, { 7724, 10, -4 }, { -79583, 10, -4 }, { -80676, 10, -4 }, { 81091, 10, -4 }, { 72992, 10, -4 }, { 99633, 10, -4 }, { 9561, 10, -3 }, { -101634, 10, -4 } }, y { { -13027, 10, -4 }, { -3982, 10, -4 }, { 5119, 10, -4 }, { 10471, 10, -4 }, { 11771, 10, -4 }, { -2431, 10, -4 }, { -2817, 10, -4 }, { -1688, 10, -4 }, { 8423, 10, -4 }, { -12914, 10, -4 }, { -3591, 10, -4 }, { -9416, 10, -4 }, { 3397, 10, -4 }, { 8796, 10, -4 }, { -12543, 10, -4 }, { 2604, 10, -4 }, { 1778, 10, -4 }, { -9803, 10, -4 }, { 3009, 10, -4 }, { -1289, 10, -4 }, { -5718, 10, -4 }, { 7626, 10, -4 }, { -11384, 10, -4 }, { 15558, 10, -4 }, { -3317, 10, -4 }, { 9982, 10, -4 }, { 5383, 10, -4 }, { 16955, 10, -4 }, { -21707, 10, -4 }, { -14131, 10, -4 }, { 8375, 10, -4 }, { 17348, 10, -4 }, { -20793, 10, -4 }, { -2004, 10, -4 }, { 13253, 10, -4 }, { -14901, 10, -4 }, { 7965, 10, -4 }, { 4101, 10, -4 }, { -11492, 10, -4 }, { -21759, 10, -4 }, { 25959, 10, -4 }, { -7506, 10, -4 }, { 16105, 10, -4 }, { 9444, 10, -4 } }, z { { 721, 10, -3 }, { -2486, 10, -4 }, { -4599, 10, -4 }, { -15398, 10, -4 }, { 189, 10, -4 }, { 2242, 10, -4 }, { 101, 10, -3 }, { 4622, 10, -4 }, { 8452, 10, -4 }, { -2777, 10, -4 }, { -1337, 10, -4 }, { -9767, 10, -4 }, { 10611, 10, -4 }, { 9641, 10, -4 }, { -1588, 10, -4 }, { 7731, 10, -4 }, { 472, 10, -3 }, { -1094, 10, -3 }, { 9439, 10, -4 }, { 5892, 10, -4 }, { 1792, 10, -4 }, { -1542, 10, -4 }, { 579, 10, -4 }, { -6253, 10, -4 }, { -4108, 10, -4 }, { -7485, 10, -4 }, { -5849, 10, -4 }, { 1223, 10, -3 }, { -7416, 10, -4 }, { -17644, 10, -4 }, { 19333, 10, -4 }, { 14421, 10, -4 }, { -5497, 10, -4 }, { 17512, 10, -4 }, { 8079, 10, -4 }, { -19387, 10, -4 }, { 17323, 10, -4 }, { 15016, 10, -4 }, { 6809, 10, -4 }, { 3197, 10, -4 }, { -8921, 10, -4 }, { -5121, 10, -4 }, { -11114, 10, -4 }, { -12195, 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 "040B4E8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 776428, 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 { 45803, 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 { "10 15 18335421266419546883", "10299344 5 18412546518345641866", "11135609 127 16773507889775285352", "11181472 205 18116709621625992561", "11315181 36 18410578392737372201", "11524674 6 15554447418106844454", "11719270 70 17418379069799778670", "12089408 11 18202003222205734899", "12236239 1 18342177778610391386", "14150022 121 16081359722977332117", "14251764 18 18059858354703593234", "14251764 46 18059857259523810307", "14428016 248 15647059261160918990", "14617042 71 17168716357636910292", "14933364 13 18408324397857931096", "15131766 46 17973728279247347540", "15183329 4 18202847651657661656", "15247644 1 13973969800876136012", "15301273 46 17385442102807398462", "15419008 47 15936684943522764116", "15439362 3 18051975024908107960", "15461852 350 17846775235420105775", "15510794 2 17312825969974485259", "15840311 113 18336265742700025860", "15849732 13 18334015007852814646", "16120349 18 18408322207562000564", "1754911 235 18333448746321352397", "21362267 20 11239990162268088997", "21362267 313 15430582966540837984", "21792934 111 17560792235091840856", "21792961 116 17989208114005784401", "22224240 67 16805605888888715858", "232437 2 18272370889243659467", "23516275 137 18265915587442078154", "249057 3 17917428756512910377", "28498 318 18343302552919486214", "3004659 81 17917993902160030024", "335352 9 17561081427417893224", "33684 2 17704354363848633026", "34797466 226 15647059262153039598", "4073 2 18114750442683124546", "4325135 7 18272090495633109444", "437795 83 18199742562925343485", "44802255 64 18113607973193315519", "4625314 4 18260268576913611222", "5758199 1 15791728598712665657", "59682541 35 13695592160920411353", "59755656 520 18410570721304185606", "6081469 158 18409166593695047564", "6691757 9 17918000499309521563", "67123 10 18113900472754475427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53691, 10, -2 }, { 3257, 10, -2 }, { 127, 10, -2 }, { 104, 10, -2 }, { 225, 10, -2 }, { 5, 10, -2 }, { 7, 10, -2 }, { -575, 10, -2 }, { 633, 10, -2 }, { 83, 10, -2 }, { 11, 10, -2 }, { -63, 10, -2 }, { -9, 10, -2 }, { -68, 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 { 1172443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 111, 96, 61, 71, 127, 88, 30, 80, 85, 121, 28, 72, 68, 120, 18, 56, 113, 99, 82, 52, 26, 97, 70, 90, 115, 13, 92, 66, 24, 114, 76, 46, 109, 91, 29, 51, 50, 49, 125, 65, 108, 117, 7, 89, 19, 6, 58, 81, 126, 3, 43, 53, 95, 37, 48, 38, 112, 14, 54, 102, 77, 116, 94, 35, 84, 39, 2, 36, 33, 21, 103, 73, 62, 4, 64, 10, 40, 57, 98, 79, 119, 12, 32, 104, 75, 41, 23, 78, 93, 11, 8, 22, 42, 63, 107, 31, 100, 123, 105, 69, 16, 124, 25, 86, 17, 44, 83, 15, 60, 5, 122, 110, 34, 55, 101, 59, 47, 9, 20, 67, 87, 106, 74, 118, 27 } } } } }, 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 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.46", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.2", "21 0.04", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.57", "8 -0.14", "9 -0.15" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 27 anion", "5 1 5 17 21 22 rings", "6 21 22 23 24 25 26 rings", "6 6 8 9 10 14 15 rings", "6 7 11 12 13 18 19 rings" } } }, count { heavy-atom 27, 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 } } }