PC-Compounds ::= { { id { id cid 53395436 }, 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 }, element { cl, f, o, o, o, o, 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, 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, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 26, 23, 15, 17, 13, 22, 8, 19, 24, 25, 9, 32, 15, 14, 22, 28, 24, 28, 13, 14, 16, 18, 15, 20, 33, 19, 34, 35, 21, 36, 37, 38, 21, 39, 40, 23, 24, 26, 27, 29, 30, 41, 44, 31, 42, 31, 43, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 7, right 14, rtop 12, rbottom 15, 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 }, conformers { { x { { 37929, 10, -4 }, { 14214, 10, -4 }, { -24629, 10, -4 }, { -9188, 10, -4 }, { -49539, 10, -4 }, { 36109, 10, -4 }, { -20868, 10, -4 }, { -4566, 10, -3 }, { -21512, 10, -4 }, { 1061, 10, -4 }, { 24027, 10, -4 }, { -29809, 10, -4 }, { -20338, 10, -4 }, { -28, 10, -1 }, { -3365, 10, -3 }, { -41166, 10, -4 }, { -29017, 10, -4 }, { -22224, 10, -4 }, { -44015, 10, -4 }, { -43054, 10, -4 }, { -33583, 10, -4 }, { 2064, 10, -4 }, { 13551, 10, -4 }, { 24327, 10, -4 }, { 4665, 10, -3 }, { 48626, 10, -4 }, { 55427, 10, -4 }, { 12254, 10, -4 }, { 59379, 10, -4 }, { 66182, 10, -4 }, { 68157, 10, -4 }, { -13705, 10, -4 }, { -48784, 10, -4 }, { -24082, 10, -4 }, { -25817, 10, -4 }, { -14902, 10, -4 }, { -47304, 10, -4 }, { -47773, 10, -4 }, { -51906, 10, -4 }, { -35055, 10, -4 }, { 53968, 10, -4 }, { 61054, 10, -4 }, { 73018, 10, -4 }, { 11728, 10, -4 }, { 76531, 10, -4 }, { -3536, 10, -4 }, { -1889, 10, -3 }, { -13145, 10, -4 } }, y { { -25691, 10, -4 }, { 13266, 10, -4 }, { -1895, 10, -3 }, { 18622, 10, -4 }, { -29604, 10, -4 }, { 4194, 10, -4 }, { -17751, 10, -4 }, { -1828, 10, -3 }, { -4207, 10, -4 }, { 12343, 10, -4 }, { 5043, 10, -4 }, { 11079, 10, -4 }, { 21076, 10, -4 }, { -2572, 10, -4 }, { -1419, 10, -3 }, { 13798, 10, -4 }, { -3005, 10, -3 }, { 33793, 10, -4 }, { -29424, 10, -4 }, { 26516, 10, -4 }, { 36514, 10, -4 }, { 14024, 10, -4 }, { 11464, 10, -4 }, { 6947, 10, -4 }, { -281, 10, -4 }, { -13885, 10, -4 }, { 909, 10, -3 }, { 7895, 10, -4 }, { -1812, 10, -3 }, { 4855, 10, -4 }, { -875, 10, -3 }, { -18762, 10, -4 }, { 6291, 10, -4 }, { -29493, 10, -4 }, { -39214, 10, -4 }, { 41642, 10, -4 }, { -20332, 10, -4 }, { -3811, 10, -3 }, { 28644, 10, -4 }, { 46418, 10, -4 }, { 19706, 10, -4 }, { -28686, 10, -4 }, { 12151, 10, -4 }, { 6453, 10, -4 }, { -12045, 10, -4 }, { -14905, 10, -4 }, { -13267, 10, -4 }, { -29307, 10, -4 } }, z { { 6549, 10, -4 }, { 24167, 10, -4 }, { -9603, 10, -4 }, { 10345, 10, -4 }, { -5888, 10, -4 }, { 10008, 10, -4 }, { 21139, 10, -4 }, { 1601, 10, -4 }, { 17577, 10, -4 }, { -9622, 10, -4 }, { -9763, 10, -4 }, { 684, 10, -4 }, { 29, 10, -2 }, { 6384, 10, -4 }, { -828, 10, -4 }, { -6942, 10, -4 }, { -1753, 10, -3 }, { -2511, 10, -4 }, { -19025, 10, -4 }, { -12354, 10, -4 }, { -10138, 10, -4 }, { 3727, 10, -4 }, { 10934, 10, -4 }, { 3591, 10, -4 }, { 2292, 10, -4 }, { -66, 10, -4 }, { -3159, 10, -4 }, { -15646, 10, -4 }, { -7877, 10, -4 }, { -10969, 10, -4 }, { -13328, 10, -4 }, { 33352, 10, -4 }, { -8797, 10, -4 }, { -27275, 10, -4 }, { -1246, 10, -3 }, { -817, 10, -4 }, { -24193, 10, -4 }, { -24505, 10, -4 }, { -18276, 10, -4 }, { -14344, 10, -4 }, { -1354, 10, -4 }, { -9808, 10, -4 }, { -15211, 10, -4 }, { -26367, 10, -4 }, { -1941, 10, -3 }, { 32123, 10, -4 }, { 4127, 10, -3 }, { 36178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032EBFEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1064294, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10254770 206 17182203735271806018", "107951 10 17896045343128922595", "117089 54 17905614650645924499", "11796584 16 18270963423891168302", "11991303 11 18191014613204888301", "12596602 18 17060062596677688650", "12633257 1 17203063983252453987", "131258 38 15618874629118710399", "13583140 156 17917131871652795976", "13690498 29 18411420626458878916", "13757389 114 18263082111390467061", "14114206 34 17822839970784276205", "14659021 117 18263918998282955970", "14950920 106 16056603221744823731", "15001296 14 18198051685228306462", "15250474 111 18263634074985810466", "15361156 5 18334870436605625420", "15484559 13 13778285043392366692", "18603816 31 18191575355766872542", "20511986 3 18041553625385252308", "20775438 99 17113521079537963947", "21703447 108 18195232537192948024", "22393880 68 18411696565665824090", "23559900 14 18412536600855283560", "3610482 184 17750250139988022876", "392239 28 12751234792462386122", "397830 11 17988064695956126160", "4073 2 18040727944240876840", "44062 13 18341607092613832919", "463206 1 18267864076337816635", "484985 159 17845946151648885953", "5265222 85 18409738356731267988", "531348 171 18338518530350368486", "59755656 520 18198343958011340449", "613672 6 17976239550756222563", "70251023 43 18195522825631908529", "7970288 3 18122343746877497823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60387, 10, -2 }, { 1423, 10, -2 }, { 399, 10, -2 }, { 204, 10, -2 }, { 2187, 10, -2 }, { 46, 10, -2 }, { -129, 10, -2 }, { 443, 10, -2 }, { 648, 10, -2 }, { -673, 10, -2 }, { 117, 10, -2 }, { -102, 10, -2 }, { 125, 10, -2 }, { -15, 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 { 1309458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 90, 5, 20, 88, 86, 77, 72, 101, 82, 47, 114, 19, 75, 25, 28, 58, 34, 24, 113, 71, 10, 39, 67, 8, 37, 54, 49, 99, 96, 6, 66, 65, 50, 95, 62, 43, 38, 104, 68, 98, 63, 7, 52, 60, 112, 102, 51, 76, 56, 53, 97, 89, 111, 83, 78, 110, 3, 100, 118, 35, 16, 106, 94, 17, 91, 119, 48, 103, 11, 116, 109, 45, 32, 85, 29, 93, 55, 27, 73, 79, 92, 42, 22, 59, 44, 61, 46, 12, 70, 15, 33, 69, 81, 23, 18, 2, 84, 107, 31, 87, 57, 36, 26, 30, 115, 108, 80, 105, 13, 14, 41, 4, 9, 40, 64, 21, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.62", "11 -0.62", "12 0.09", "13 0.08", "14 0.36", "15 0.6", "16 -0.15", "17 0.28", "18 -0.15", "19 0.28", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.39", "23 0.19", "24 0.39", "25 0.08", "26 0.18", "27 -0.15", "28 0.47", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.28", "33 0.15", "36 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.22", "6 -0.17", "7 -0.22", "8 -0.51", "9 -0.51" } }, { 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 { 78, 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 { "7", "1 4 acceptor", "1 9 acceptor", "3 10 11 28 cation", "6 10 11 22 23 24 28 rings", "6 12 13 16 18 20 21 rings", "6 25 26 27 29 30 31 rings", "6 3 5 8 15 17 19 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }