PC-Compounds ::= { { id { id cid 59052285 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { f, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 27, 16, 24, 32, 25, 33, 26, 34, 8, 11, 14, 13, 15, 16, 9, 12, 35, 10, 36, 37, 11, 38, 39, 40, 41, 13, 42, 43, 44, 45, 46, 47, 48, 17, 49, 50, 18, 19, 20, 21, 22, 51, 52, 53, 23, 54, 25, 55, 24, 56, 27, 28, 26, 26, 29, 30, 57, 31, 58, 31, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 35, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 19, right 20, rtop 54, rbottom 23, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -62665, 10, -4 }, { -7998, 10, -4 }, { 18662, 10, -4 }, { 45975, 10, -4 }, { 43534, 10, -4 }, { 33889, 10, -4 }, { -5095, 10, -4 }, { 22569, 10, -4 }, { 29471, 10, -4 }, { 42837, 10, -4 }, { 43014, 10, -4 }, { 13973, 10, -4 }, { 2841, 10, -4 }, { 2998, 10, -3 }, { -16788, 10, -4 }, { -181, 10, -3 }, { -28804, 10, -4 }, { 10049, 10, -4 }, { -31163, 10, -4 }, { -37448, 10, -4 }, { 22563, 10, -4 }, { 8783, 10, -4 }, { -49482, 10, -4 }, { 20031, 10, -4 }, { 3381, 10, -3 }, { 32543, 10, -4 }, { -61719, 10, -4 }, { -48665, 10, -4 }, { -73139, 10, -4 }, { -60086, 10, -4 }, { -72324, 10, -4 }, { 5527, 10, -4 }, { 46395, 10, -4 }, { 50737, 10, -4 }, { 1632, 10, -3 }, { 3133, 10, -3 }, { 23489, 10, -4 }, { 43901, 10, -4 }, { 51045, 10, -4 }, { 39383, 10, -4 }, { 53105, 10, -4 }, { 203, 10, -2 }, { 9414, 10, -4 }, { -3592, 10, -4 }, { 6905, 10, -4 }, { 23665, 10, -4 }, { 38835, 10, -4 }, { 24562, 10, -4 }, { -14694, 10, -4 }, { -18639, 10, -4 }, { -29024, 10, -4 }, { -41449, 10, -4 }, { -24642, 10, -4 }, { -35808, 10, -4 }, { 22895, 10, -4 }, { -1204, 10, -4 }, { -39197, 10, -4 }, { -82666, 10, -4 }, { -5945, 10, -3 }, { -81216, 10, -4 }, { 1608, 10, -4 }, { -1247, 10, -4 }, { 6298, 10, -4 }, { 40617, 10, -4 }, { 43405, 10, -4 }, { 56829, 10, -4 }, { 59249, 10, -4 }, { 44385, 10, -4 }, { 54506, 10, -4 } }, y { { 14255, 10, -4 }, { -8747, 10, -4 }, { -36634, 10, -4 }, { -12458, 10, -4 }, { -31429, 10, -4 }, { 36384, 10, -4 }, { 8509, 10, -4 }, { 28203, 10, -4 }, { 16906, 10, -4 }, { 22688, 10, -4 }, { 36928, 10, -4 }, { 2287, 10, -3 }, { 13668, 10, -4 }, { 49737, 10, -4 }, { 16456, 10, -4 }, { -3591, 10, -4 }, { 1203, 10, -3 }, { -10885, 10, -4 }, { 19547, 10, -4 }, { 2435, 10, -4 }, { -8238, 10, -4 }, { -20432, 10, -4 }, { -1707, 10, -4 }, { -27334, 10, -4 }, { -15137, 10, -4 }, { -24686, 10, -4 }, { 4472, 10, -4 }, { -11866, 10, -4 }, { 493, 10, -4 }, { -15844, 10, -4 }, { -9666, 10, -4 }, { -38735, 10, -4 }, { -2558, 10, -4 }, { -25633, 10, -4 }, { 3391, 10, -3 }, { 8115, 10, -4 }, { 13685, 10, -4 }, { 22437, 10, -4 }, { 16835, 10, -4 }, { 43799, 10, -4 }, { 40003, 10, -4 }, { 17837, 10, -4 }, { 31278, 10, -4 }, { 19252, 10, -4 }, { 546, 10, -3 }, { 4926, 10, -3 }, { 55567, 10, -4 }, { 5525, 10, -3 }, { 27144, 10, -4 }, { 14723, 10, -4 }, { 30205, 10, -4 }, { 19004, 10, -4 }, { 15707, 10, -4 }, { -2812, 10, -4 }, { -834, 10, -4 }, { -22039, 10, -4 }, { -16779, 10, -4 }, { 5306, 10, -4 }, { -23753, 10, -4 }, { -12763, 10, -4 }, { -29736, 10, -4 }, { -4262, 10, -3 }, { -46442, 10, -4 }, { -5604, 10, -4 }, { 7285, 10, -4 }, { -1688, 10, -4 }, { -32097, 10, -4 }, { -2491, 10, -3 }, { -15723, 10, -4 } }, z { { -12651, 10, -4 }, { -24224, 10, -4 }, { 1432, 10, -3 }, { -16714, 10, -4 }, { 3324, 10, -4 }, { 4379, 10, -4 }, { -8404, 10, -4 }, { 8946, 10, -4 }, { 16618, 10, -4 }, { 21135, 10, -4 }, { 15828, 10, -4 }, { -2445, 10, -4 }, { 2403, 10, -4 }, { 25, 10, -4 }, { -1232, 10, -3 }, { -14922, 10, -4 }, { -4389, 10, -4 }, { -10153, 10, -4 }, { 8464, 10, -4 }, { -8239, 10, -4 }, { -15719, 10, -4 }, { -63, 10, -4 }, { -956, 10, -4 }, { 446, 10, -3 }, { -11195, 10, -4 }, { -1106, 10, -4 }, { -3529, 10, -4 }, { 8568, 10, -4 }, { 342, 10, -3 }, { 15519, 10, -4 }, { 12946, 10, -4 }, { 19466, 10, -4 }, { -26972, 10, -4 }, { 14179, 10, -4 }, { 15965, 10, -4 }, { 10346, 10, -4 }, { 25211, 10, -4 }, { 32027, 10, -4 }, { 16822, 10, -4 }, { 23581, 10, -4 }, { 12906, 10, -4 }, { -9809, 10, -4 }, { -7823, 10, -4 }, { 9275, 10, -4 }, { 8351, 10, -4 }, { -8901, 10, -4 }, { -2748, 10, -4 }, { 7795, 10, -4 }, { -11171, 10, -4 }, { -22991, 10, -4 }, { 71, 10, -2 }, { 12131, 10, -4 }, { 16368, 10, -4 }, { -1762, 10, -3 }, { -23642, 10, -4 }, { 3866, 10, -4 }, { 10684, 10, -4 }, { 1416, 10, -4 }, { 22936, 10, -4 }, { 18358, 10, -4 }, { 24329, 10, -4 }, { 11784, 10, -4 }, { 27206, 10, -4 }, { -35765, 10, -4 }, { -23206, 10, -4 }, { -30179, 10, -4 }, { 16485, 10, -4 }, { 23064, 10, -4 }, { 11455, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038510FD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118046, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45681, 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 { "10006869 2 17489878129026561593", "10169797 241 18339657701685453019", "11421498 54 18050005485648617506", "12107698 1 18201722808581818403", "131258 43 17910975556327021086", "133893 2 17839699847656361588", "13540713 5 17630587106850233551", "13583140 156 18192412096551463511", "13751561 76 18261395572079410682", "14787075 74 18263096435015954998", "14955137 171 17844821286718554364", "15721738 202 17703797989447931490", "15927050 60 18125722541729627958", "16114785 44 16978422968755917288", "21703447 108 18411415086378900081", "21792965 270 18336537318794529792", "22223350 30 17968948603074220699", "23559900 14 17967820440267459357", "244849 19 17969479564553644445", "249999 5 18341612663345145552", "3178227 256 18411979200405491896", "3411729 13 18201719608304045341", "394071 54 17918272052156664140", "4093350 32 17346891056263308327", "437795 51 18341624753830616732", "5104073 3 18271817796314224465", "56638632 33 17318433303029652299", "6669772 16 18338233885508237602", "9896288 288 17404008229238838450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65899, 10, -2 }, { 1531, 10, -2 }, { 523, 10, -2 }, { 211, 10, -2 }, { 3007, 10, -2 }, { 18, 10, -1 }, { 35, 10, -2 }, { -24, 10, -2 }, { -353, 10, -2 }, { -99, 10, -1 }, { -287, 10, -2 }, { -191, 10, -2 }, { -52, 10, -2 }, { 254, 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 { 1382527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 142, 214, 45, 223, 150, 218, 26, 96, 34, 143, 173, 121, 27, 119, 99, 166, 188, 192, 191, 183, 162, 32, 179, 137, 66, 116, 52, 193, 93, 211, 122, 94, 141, 182, 25, 78, 215, 147, 40, 199, 187, 64, 153, 172, 106, 181, 15, 98, 53, 87, 185, 213, 177, 203, 108, 14, 46, 149, 165, 224, 210, 31, 84, 114, 44, 189, 12, 47, 33, 198, 212, 220, 21, 110, 60, 38, 50, 11, 16, 156, 145, 42, 30, 74, 195, 82, 146, 170, 194, 8, 174, 131, 217, 97, 204, 151, 76, 227, 68, 219, 19, 51, 49, 128, 37, 123, 29, 92, 133, 135, 118, 43, 168, 22, 225, 109, 41, 205, 132, 17, 202, 62, 169, 159, 124, 70, 136, 167, 152, 18, 130, 176, 115, 100, 190, 171, 226, 90, 13, 134, 196, 28, 6, 120, 180, 65, 154, 91, 140, 72, 216, 79, 184, 107, 148, 75, 80, 186, 54, 71, 89, 20, 101, 207, 209, 206, 105, 88, 48, 67, 59, 57, 126, 157, 23, 175, 73, 35, 56, 139, 102, 81, 2, 127, 178, 201, 104, 229, 83, 63, 39, 77, 208, 160, 113, 125, 10, 222, 1, 85, 86, 144, 221, 117, 161, 155, 163, 61, 58, 111, 69, 36, 158, 197, 24, 200, 95, 228, 129, 112, 103, 9, 138, 4, 164, 55, 5, 7 } } } } }, 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 -0.19", "11 0.27", "13 0.3", "14 0.27", "15 0.44", "16 0.54", "17 -0.28", "18 0.09", "19 0.14", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 0.03", "24 0.08", "25 0.08", "26 0.08", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "34 0.28", "4 -0.36", "5 -0.36", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "7 -0.66", "8 0.27" } }, { 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 { 12, 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 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 8 9 10 11 rings", "6 18 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings" } } }, count { heavy-atom 34, 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 1 } } }