PC-Compounds ::= { { id { id cid 22501052 }, 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 }, element { o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 19, 4, 10, 40, 5, 17, 19, 16, 18, 7, 8, 9, 29, 10, 11, 12, 30, 31, 32, 33, 34, 13, 14, 35, 36, 37, 38, 15, 39, 15, 41, 42, 18, 19, 21, 22, 26, 23, 24, 25, 23, 43, 24, 44, 45, 46, 27, 47, 48, 49, 50, 51, 28, 52, 53, 54 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 29, parity any, type tetrahedral }, planar { left 4, ltop -1, lbottom 2, right 16, rtop 19, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 12583, 10, -4 }, { -25923, 10, -4 }, { 17361, 10, -4 }, { -14711, 10, -4 }, { 97, 10, -2 }, { -5388, 10, -3 }, { -49051, 10, -4 }, { -60895, 10, -4 }, { -63188, 10, -4 }, { -35527, 10, -4 }, { -58399, 10, -4 }, { -51907, 10, -4 }, { -3135, 10, -3 }, { -54223, 10, -4 }, { -40699, 10, -4 }, { -397, 10, -3 }, { 31215, 10, -4 }, { -2829, 10, -4 }, { 9828, 10, -4 }, { 59102, 10, -4 }, { 38214, 10, -4 }, { 38159, 10, -4 }, { 52157, 10, -4 }, { 52102, 10, -4 }, { 74011, 10, -4 }, { -14559, 10, -4 }, { 79561, 10, -4 }, { 87117, 10, -4 }, { -45758, 10, -4 }, { -64197, 10, -4 }, { -69948, 10, -4 }, { -65931, 10, -4 }, { -58287, 10, -4 }, { -72481, 10, -4 }, { -68985, 10, -4 }, { -48789, 10, -4 }, { -57269, 10, -4 }, { -42977, 10, -4 }, { -20874, 10, -4 }, { -28633, 10, -4 }, { -61499, 10, -4 }, { -37448, 10, -4 }, { 33754, 10, -4 }, { 33005, 10, -4 }, { 5751, 10, -3 }, { 57393, 10, -4 }, { 77852, 10, -4 }, { 77838, 10, -4 }, { -20173, 10, -4 }, { -20765, 10, -4 }, { -10872, 10, -4 }, { 77361, 10, -4 }, { 89674, 10, -4 }, { 90861, 10, -4 } }, y { { 12265, 10, -4 }, { -987, 10, -4 }, { -4551, 10, -4 }, { 454, 10, -3 }, { -13162, 10, -4 }, { -875, 10, -3 }, { 357, 10, -3 }, { -19034, 10, -4 }, { -4767, 10, -4 }, { 6968, 10, -4 }, { 1154, 10, -3 }, { -24277, 10, -4 }, { 18338, 10, -4 }, { 2291, 10, -3 }, { 26309, 10, -4 }, { -397, 10, -4 }, { -4326, 10, -4 }, { -10971, 10, -4 }, { 3722, 10, -4 }, { -3878, 10, -4 }, { 4498, 10, -4 }, { -12926, 10, -4 }, { 4722, 10, -4 }, { -12702, 10, -4 }, { -365, 10, -3 }, { -17692, 10, -4 }, { 6046, 10, -4 }, { 1664, 10, -3 }, { -14206, 10, -4 }, { -27561, 10, -4 }, { -14764, 10, -4 }, { -1355, 10, -3 }, { 2385, 10, -4 }, { -194, 10, -4 }, { 9106, 10, -4 }, { -16329, 10, -4 }, { -3179, 10, -3 }, { -29046, 10, -4 }, { 21187, 10, -4 }, { -9769, 10, -4 }, { 29114, 10, -4 }, { 3515, 10, -3 }, { 11508, 10, -4 }, { -19912, 10, -4 }, { 11646, 10, -4 }, { -19443, 10, -4 }, { -1416, 10, -4 }, { -13669, 10, -4 }, { -23355, 10, -4 }, { -10724, 10, -4 }, { -2504, 10, -3 }, { 414, 10, -3 }, { 18965, 10, -4 }, { 23188, 10, -4 } }, z { { -18008, 10, -4 }, { -6676, 10, -4 }, { -1698, 10, -4 }, { -11585, 10, -4 }, { 6305, 10, -4 }, { -7818, 10, -4 }, { -358, 10, -4 }, { 1288, 10, -4 }, { -19337, 10, -4 }, { -46, 10, -4 }, { 6247, 10, -4 }, { 1242, 10, -3 }, { 6872, 10, -4 }, { 13165, 10, -4 }, { 13478, 10, -4 }, { -6451, 10, -4 }, { -1424, 10, -4 }, { 3758, 10, -4 }, { -9915, 10, -4 }, { -864, 10, -4 }, { -9653, 10, -4 }, { 7086, 10, -4 }, { -9373, 10, -4 }, { 7365, 10, -4 }, { -565, 10, -4 }, { 9796, 10, -4 }, { 9546, 10, -4 }, { 6446, 10, -4 }, { -12616, 10, -4 }, { -478, 10, -3 }, { 5767, 10, -4 }, { -25287, 10, -4 }, { -2604, 10, -3 }, { -15771, 10, -4 }, { 6158, 10, -4 }, { 19256, 10, -4 }, { 18309, 10, -4 }, { 8281, 10, -4 }, { 7371, 10, -4 }, { -10824, 10, -4 }, { 18316, 10, -4 }, { 18885, 10, -4 }, { -16543, 10, -4 }, { 13621, 10, -4 }, { -15821, 10, -4 }, { 14049, 10, -4 }, { -10607, 10, -4 }, { 1779, 10, -4 }, { 2349, 10, -4 }, { 15444, 10, -4 }, { 17052, 10, -4 }, { 20024, 10, -4 }, { -3832, 10, -4 }, { 14238, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "015756BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1070837, 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 { 50748, 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 17775566442076933852", "11007060 377 17822010916987955513", "11315181 36 18411696595930977239", "11524674 6 14707212127580294760", "11991303 11 15482376634657555924", "12082328 90 17917709085039282526", "12091667 2 17989486321008332863", "12104220 1 18334573538359020621", "12166972 35 18041564736508209141", "12236239 1 18410856533928060222", "12596602 18 18342739581396166378", "13631057 29 18335983160286254491", "14251764 18 18408040724005645028", "14849402 71 18340206392753951904", "14856354 85 17917427674772223727", "14933364 13 17775283855247103464", "15021287 119 16371010727807197623", "15183329 4 18040155110935081350", "1577012 14 18338797819051387162", "16989713 51 16127793284587782221", "17093844 174 17458058253759256773", "17686467 74 18201146771494131913", "17780758 139 18408608055052496603", "17844677 252 17704069607865113633", "17980427 23 18410303493081701021", "18603816 31 13840270333451904905", "18927931 339 18202567289779237015", "21033648 29 16630230421156541715", "21130935 74 18409167676201302002", "21150785 3 17060055973895691674", "21236236 1 18333455352582908155", "21267235 1 17386289784483296846", "21792961 116 15913334568471936182", "22224240 67 18186515519477914138", "23522609 53 17897194392804522212", "23559900 14 18261389022834538557", "23569943 247 17826227390116892938", "24771293 8 18334297570105597980", "25147074 1 17895773896505170238", "3418910 222 18130798900963717088", "3663271 9 18411417276711448826", "4015057 19 16733278953336328765", "4073 2 18341619178768536891", "5104073 3 17968094292051636144", "5758199 1 18335422353246648610", "59755656 215 12175626179251167852", "9953998 17 18411705370428162201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55043, 10, -2 }, { 2288, 10, -2 }, { 219, 10, -2 }, { 139, 10, -2 }, { 2983, 10, -2 }, { 52, 10, -2 }, { -29, 10, -2 }, { 367, 10, -2 }, { 339, 10, -2 }, { -351, 10, -2 }, { 116, 10, -2 }, { -108, 10, -2 }, { 11, 10, -2 }, { -98, 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 { 1172586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 40, 58, 43, 35, 48, 54, 21, 38, 53, 27, 20, 49, 36, 56, 30, 5, 52, 51, 29, 46, 17, 37, 4, 22, 59, 12, 55, 23, 45, 33, 50, 26, 47, 39, 57, 28, 7, 9, 31, 15, 16, 19, 25, 6, 44, 34, 42, 3, 24, 8, 41, 14, 18, 13, 10, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.1", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.45", "17 0.12", "18 0.39", "19 0.63", "2 -0.46", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.06", "27 -0.29", "28 -0.3", "3 -0.11", "35 0.15", "39 0.15", "4 -0.49", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.51", "52 0.15", "53 0.15", "54 0.15", "6 0.14", "7 -0.14" } }, { 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 { 72, 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 1 acceptor", "1 12 hydrophobe", "1 2 donor", "1 28 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 9 hydrophobe", "5 3 5 16 18 19 rings", "6 17 20 21 22 23 24 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }