PC-Compounds ::= { { id { id cid 70463208 }, 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, 59, 60, 61, 62 }, element { o, o, o, o, o, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 6, 46, 13, 15, 18, 21, 30, 62, 30, 7, 9, 31, 8, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 47, 48, 49, 16, 17, 18, 50, 19, 51, 20, 20, 52, 53, 22, 54, 55, 23, 24, 26, 56, 27, 57, 26, 27, 28, 58, 59, 29, 60, 30, 61 }, order { single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 31, parity any, type tetrahedral }, planar { left 28, ltop 25, lbottom 60, right 29, rtop 30, rbottom 61, parity any, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 65191, 10, -4 }, { 43707, 10, -4 }, { -147, 10, -3 }, { -86765, 10, -4 }, { -90531, 10, -4 }, { 52476, 10, -4 }, { 451, 10, -2 }, { 31005, 10, -4 }, { 54977, 10, -4 }, { 23519, 10, -4 }, { 62944, 10, -4 }, { 9346, 10, -4 }, { 5681, 10, -3 }, { 2639, 10, -4 }, { 34585, 10, -4 }, { 21035, 10, -4 }, { 38852, 10, -4 }, { 11752, 10, -4 }, { 29567, 10, -4 }, { 16018, 10, -4 }, { -5141, 10, -4 }, { -19971, 10, -4 }, { -25067, 10, -4 }, { -28661, 10, -4 }, { -47543, 10, -4 }, { -38852, 10, -4 }, { -42446, 10, -4 }, { -6192, 10, -3 }, { -6822, 10, -3 }, { -82934, 10, -4 }, { 46693, 10, -4 }, { 44479, 10, -4 }, { 5097, 10, -3 }, { 31489, 10, -4 }, { 2518, 10, -3 }, { 60478, 10, -4 }, { 45454, 10, -4 }, { 23042, 10, -4 }, { 29283, 10, -4 }, { 7321, 10, -3 }, { 63572, 10, -4 }, { 9667, 10, -4 }, { 3343, 10, -4 }, { 569, 10, -2 }, { 62878, 10, -4 }, { 63575, 10, -4 }, { 8246, 10, -4 }, { -7488, 10, -4 }, { 192, 10, -3 }, { 18393, 10, -4 }, { 49261, 10, -4 }, { 32876, 10, -4 }, { 883, 10, -3 }, { -2619, 10, -4 }, { -83, 10, -4 }, { -18416, 10, -4 }, { -24798, 10, -4 }, { -42354, 10, -4 }, { -49063, 10, -4 }, { -67813, 10, -4 }, { -62964, 10, -4 }, { -96503, 10, -4 } }, y { { -16346, 10, -4 }, { 14833, 10, -4 }, { 21061, 10, -4 }, { -15835, 10, -4 }, { -674, 10, -4 }, { -15731, 10, -4 }, { -29065, 10, -4 }, { -28766, 10, -4 }, { -12154, 10, -4 }, { -42062, 10, -4 }, { 639, 10, -4 }, { -41698, 10, -4 }, { 13045, 10, -4 }, { -5532, 10, -3 }, { 20979, 10, -4 }, { 17846, 10, -4 }, { 30373, 10, -4 }, { 24107, 10, -4 }, { 36632, 10, -4 }, { 335, 10, -2 }, { 1137, 10, -3 }, { 9164, 10, -4 }, { -2453, 10, -4 }, { 1873, 10, -3 }, { 5061, 10, -4 }, { -4504, 10, -4 }, { 16678, 10, -4 }, { 2926, 10, -4 }, { -5573, 10, -4 }, { -6761, 10, -4 }, { -7797, 10, -4 }, { -31409, 10, -4 }, { -37177, 10, -4 }, { -26359, 10, -4 }, { -20815, 10, -4 }, { -20387, 10, -4 }, { -11297, 10, -4 }, { -44844, 10, -4 }, { -49905, 10, -4 }, { -572, 10, -4 }, { 2108, 10, -4 }, { -38569, 10, -4 }, { -34294, 10, -4 }, { 11873, 10, -4 }, { 21791, 10, -4 }, { -18309, 10, -4 }, { -62853, 10, -4 }, { -54843, 10, -4 }, { -58629, 10, -4 }, { 10483, 10, -4 }, { 33315, 10, -4 }, { 43997, 10, -4 }, { 38421, 10, -4 }, { 1487, 10, -3 }, { 1817, 10, -4 }, { -10005, 10, -4 }, { 27821, 10, -4 }, { -1378, 10, -3 }, { 24255, 10, -4 }, { 8886, 10, -4 }, { -11603, 10, -4 }, { -17009, 10, -4 } }, z { { -11821, 10, -4 }, { 10824, 10, -4 }, { -3547, 10, -4 }, { -13387, 10, -4 }, { 3238, 10, -4 }, { -5314, 10, -4 }, { -7183, 10, -4 }, { -1132, 10, -4 }, { 9402, 10, -4 }, { -2495, 10, -4 }, { 11935, 10, -4 }, { 3238, 10, -4 }, { 5598, 10, -4 }, { 2303, 10, -4 }, { 265, 10, -3 }, { 3721, 10, -4 }, { -6738, 10, -4 }, { -4597, 10, -4 }, { -15056, 10, -4 }, { -13986, 10, -4 }, { 6262, 10, -4 }, { 5661, 10, -4 }, { -142, 10, -4 }, { 1091, 10, -3 }, { 4559, 10, -4 }, { -692, 10, -4 }, { 10358, 10, -4 }, { 3972, 10, -4 }, { -4436, 10, -4 }, { -4104, 10, -4 }, { -10171, 10, -4 }, { -17884, 10, -4 }, { -2695, 10, -4 }, { 9535, 10, -4 }, { -5947, 10, -4 }, { 14147, 10, -4 }, { 14736, 10, -4 }, { -13097, 10, -4 }, { 2571, 10, -4 }, { 829, 10, -3 }, { 22791, 10, -4 }, { 13737, 10, -4 }, { -2175, 10, -4 }, { -5304, 10, -4 }, { 8218, 10, -4 }, { -21207, 10, -4 }, { 7929, 10, -4 }, { 6425, 10, -4 }, { -8107, 10, -4 }, { 11237, 10, -4 }, { -7697, 10, -4 }, { -22322, 10, -4 }, { -20481, 10, -4 }, { 16361, 10, -4 }, { 4341, 10, -4 }, { -4249, 10, -4 }, { 15443, 10, -4 }, { -5126, 10, -4 }, { 14487, 10, -4 }, { 10912, 10, -4 }, { -11753, 10, -4 }, { -13578, 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 "04332EE800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768257, 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 { 55878, 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 { "10316853 100 18410859850329076130", "11719270 70 18410290350201881697", "13165054 160 18335154103081508755", "13533116 47 18343302591226441649", "1361 2 18410294692540782458", "13692114 37 18269543000517720682", "14117953 113 18409172121655379414", "14918310 93 18040705953001135822", "15145344 10 17313092039869362859", "15483637 11 18049445043550285426", "1768 124 18343580741940136804", "17852330 134 18193255431657350165", "19301679 30 18410291376314735985", "20028762 73 18342739594244495414", "21057603 10 17917438665266370163", "21133410 58 18260823838933965259", "338550 245 18339363071539873598", "5309563 4 18193278495045821782", "86090 222 18340208497392844098", "99344 41 18411978070812898179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58804, 10, -2 }, { 2141, 10, -2 }, { 598, 10, -2 }, { 115, 10, -2 }, { 439, 10, -1 }, { 704, 10, -2 }, { -11, 10, -2 }, { 568, 10, -2 }, { -148, 10, -2 }, { -851, 10, -2 }, { -142, 10, -2 }, { -54, 10, -2 }, { -53, 10, -2 }, { -116, 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 { 1203791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 49, 76, 26, 45, 63, 1, 70, 27, 56, 77, 41, 71, 58, 51, 20, 17, 30, 37, 57, 12, 53, 22, 54, 19, 46, 62, 7, 55, 72, 48, 13, 47, 50, 2, 33, 36, 59, 9, 68, 10, 14, 21, 78, 64, 3, 32, 42, 25, 73, 40, 79, 69, 28, 80, 74, 15, 60, 29, 81, 65, 18, 67, 8, 35, 75, 23, 43, 4, 16, 39, 31, 38, 61, 11, 24, 66, 44, 52, 6, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.68", "13 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.18", "29 -0.14", "3 -0.36", "30 0.71", "4 -0.65", "46 0.4", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.28", "60 0.15", "61 0.15", "62 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 { 14, 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 { "11", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 30 anion", "4 7 8 10 12 hydrophobe", "6 15 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }