PC-Compounds ::= { { id { id cid 25244281 }, 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, 70, 71, 72 }, element { 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, 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 }, charge { { aid 1, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43 }, aid2 { 17, 33, 43, 33, 44, 44, 11, 16, 19, 22, 46, 14, 21, 24, 25, 52, 11, 14, 15, 12, 13, 17, 16, 31, 18, 17, 33, 23, 20, 35, 23, 27, 21, 34, 30, 26, 32, 45, 28, 30, 29, 32, 27, 36, 38, 29, 37, 39, 47, 48, 49, 50, 51, 53, 54, 55, 40, 56, 57, 58, 59, 60, 61, 62, 41, 63, 42, 64, 44, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 35, ltop 18, lbottom 56, right 40, rtop 65, rbottom 44, 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, 70, 71, 72 }, conformers { { x { { -31913, 10, -4 }, { -39263, 10, -4 }, { -52086, 10, -4 }, { -66098, 10, -4 }, { -76287, 10, -4 }, { 4869, 10, -4 }, { 31107, 10, -4 }, { -6611, 10, -4 }, { 2131, 10, -3 }, { -19049, 10, -4 }, { -7494, 10, -4 }, { -10834, 10, -4 }, { 1286, 10, -4 }, { -17811, 10, -4 }, { -28424, 10, -4 }, { 10248, 10, -4 }, { -23673, 10, -4 }, { -28452, 10, -4 }, { 33298, 10, -4 }, { -22464, 10, -4 }, { -8742, 10, -4 }, { 42459, 10, -4 }, { 24405, 10, -4 }, { 13882, 10, -4 }, { 34273, 10, -4 }, { 53102, 10, -4 }, { 47735, 10, -4 }, { 22337, 10, -4 }, { 35058, 10, -4 }, { 41, 10, -3 }, { 2662, 10, -4 }, { 44305, 10, -4 }, { -41403, 10, -4 }, { -28055, 10, -4 }, { -4117, 10, -3 }, { 6727, 10, -3 }, { 18728, 10, -4 }, { 55085, 10, -4 }, { 46708, 10, -4 }, { -52805, 10, -4 }, { 52378, 10, -4 }, { 5711, 10, -3 }, { -51066, 10, -4 }, { -66325, 10, -4 }, { 27787, 10, -4 }, { 22118, 10, -4 }, { -2437, 10, -4 }, { -183, 10, -4 }, { -3786, 10, -4 }, { 12925, 10, -4 }, { 54351, 10, -4 }, { 17835, 10, -4 }, { -21778, 10, -4 }, { -3812, 10, -3 }, { -28585, 10, -4 }, { -41027, 10, -4 }, { 71308, 10, -4 }, { 73769, 10, -4 }, { 67954, 10, -4 }, { 22829, 10, -4 }, { 7887, 10, -4 }, { 22674, 10, -4 }, { 63522, 10, -4 }, { 47482, 10, -4 }, { -52686, 10, -4 }, { 58405, 10, -4 }, { 44253, 10, -4 }, { 65396, 10, -4 }, { 57357, 10, -4 }, { -47998, 10, -4 }, { -57474, 10, -4 }, { -56509, 10, -4 } }, y { { -396, 10, -2 }, { -3108, 10, -4 }, { -15922, 10, -4 }, { -689, 10, -4 }, { 15659, 10, -4 }, { -16825, 10, -4 }, { -7705, 10, -4 }, { 11527, 10, -4 }, { 21466, 10, -4 }, { -9155, 10, -4 }, { -1805, 10, -3 }, { -31475, 10, -4 }, { -38825, 10, -4 }, { 5055, 10, -4 }, { -17305, 10, -4 }, { -29569, 10, -4 }, { -31233, 10, -4 }, { 12936, 10, -4 }, { -21211, 10, -4 }, { 24886, 10, -4 }, { 24192, 10, -4 }, { -204, 10, -4 }, { -31279, 10, -4 }, { 32568, 10, -4 }, { 2272, 10, -3 }, { -10066, 10, -4 }, { -22563, 10, -4 }, { 41079, 10, -4 }, { 34914, 10, -4 }, { 3402, 10, -3 }, { -53181, 10, -4 }, { 13069, 10, -4 }, { -12228, 10, -4 }, { 37265, 10, -4 }, { 8496, 10, -4 }, { -5914, 10, -4 }, { 5435, 10, -3 }, { -34716, 10, -4 }, { 40221, 10, -4 }, { 14221, 10, -4 }, { -43086, 10, -4 }, { 33296, 10, -4 }, { 2803, 10, -4 }, { 9166, 10, -4 }, { -41564, 10, -4 }, { -3899, 10, -4 }, { 43874, 10, -4 }, { -54981, 10, -4 }, { -59263, 10, -4 }, { -56745, 10, -4 }, { 16981, 10, -4 }, { 13776, 10, -4 }, { 40579, 10, -4 }, { 35811, 10, -4 }, { 4534, 10, -3 }, { -257, 10, -4 }, { -824, 10, -4 }, { -14469, 10, -4 }, { 841, 10, -4 }, { 55684, 10, -4 }, { 55675, 10, -4 }, { 62306, 10, -4 }, { -3676, 10, -3 }, { 51071, 10, -4 }, { 22787, 10, -4 }, { -51989, 10, -4 }, { -41327, 10, -4 }, { 38771, 10, -4 }, { 22491, 10, -4 }, { 10964, 10, -4 }, { 6897, 10, -4 }, { -4633, 10, -4 } }, z { { -13742, 10, -4 }, { -21916, 10, -4 }, { -7517, 10, -4 }, { 22108, 10, -4 }, { 9852, 10, -4 }, { 1922, 10, -4 }, { 2037, 10, -4 }, { -418, 10, -4 }, { 3998, 10, -4 }, { -2276, 10, -4 }, { -1513, 10, -4 }, { -5807, 10, -4 }, { -4455, 10, -4 }, { 1396, 10, -4 }, { -7522, 10, -4 }, { -198, 10, -4 }, { -9314, 10, -4 }, { 7888, 10, -4 }, { 3496, 10, -4 }, { 9239, 10, -4 }, { 4405, 10, -4 }, { 3457, 10, -4 }, { 2408, 10, -4 }, { 494, 10, -4 }, { -526, 10, -4 }, { 6257, 10, -4 }, { 6273, 10, -4 }, { -6334, 10, -4 }, { -7003, 10, -4 }, { 4762, 10, -4 }, { -7831, 10, -4 }, { 2375, 10, -4 }, { -12105, 10, -4 }, { 15455, 10, -4 }, { 12547, 10, -4 }, { 859, 10, -3 }, { -11811, 10, -4 }, { 8664, 10, -4 }, { -1304, 10, -3 }, { 8969, 10, -4 }, { 18685, 10, -4 }, { -18715, 10, -4 }, { -27448, 10, -4 }, { 14214, 10, -4 }, { 3299, 10, -4 }, { -474, 10, -4 }, { 8361, 10, -4 }, { -18251, 10, -4 }, { -1405, 10, -4 }, { -6555, 10, -4 }, { 3766, 10, -4 }, { 9566, 10, -4 }, { 23798, 10, -4 }, { 19467, 10, -4 }, { 8078, 10, -4 }, { 18975, 10, -4 }, { -224, 10, -4 }, { 10672, 10, -4 }, { 1718, 10, -3 }, { -21878, 10, -4 }, { -1255, 10, -3 }, { -5407, 10, -4 }, { 2134, 10, -4 }, { -13527, 10, -4 }, { 2224, 10, -4 }, { 20141, 10, -4 }, { 25656, 10, -4 }, { -23096, 10, -4 }, { -19387, 10, -4 }, { -34044, 10, -4 }, { -19591, 10, -4 }, { -33343, 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 "0181327900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1662049, 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 { 86642, 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 { "10439779 11 18124582344457055104", "1100329 8 18341613732918109209", "11135926 11 18263360451315091396", "11445158 3 18334582313103846333", "11513181 2 18130237038058287462", "12440605 4 18196384838738578555", "12788726 201 18058739133444911656", "14117953 113 18052532175499450204", "14394314 77 18272087205725916217", "14395042 24 18340758231589094171", "14790565 3 18341338898340795609", "15001296 14 18409167744144538785", "15064981 194 18268147737437063647", "15250474 111 18340203106876668668", "15297060 5 17917710197431057338", "15320467 1 17475226900130408470", "15328829 1 17703498923366727605", "15351339 4 17978219792935966304", "15400415 2 17686896528846035108", "15927050 60 18124044673794498410", "16112460 7 18339929315095115416", "16628084 112 18408326558227124153", "17627616 140 18337110180640886956", "19302320 297 18338805515896857227", "19611394 137 18189072927183684155", "20764821 26 18410571833884590892", "25019877 29 17416955132646755799", "437795 96 16752404584380847290", "44344687 77 16255867980435745478", "463206 1 18342176708346357640", "6371009 1 18340751681553295350", "9961470 85 18200018681132986728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85623, 10, -2 }, { 1492, 10, -2 }, { 781, 10, -2 }, { 164, 10, -2 }, { 642, 10, -2 }, { 43, 10, -2 }, { 41, 10, -2 }, { 8, 10, -1 }, { -371, 10, -2 }, { -829, 10, -2 }, { 17, 10, -1 }, { 181, 10, -2 }, { 26, 10, -2 }, { -576, 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 { 1923833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 455, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.85", "10 0.03", "11 0.42", "12 0.01", "13 -0.14", "14 0.42", "15 0.01", "16 0.17", "17 -0.15", "18 0.01", "19 0.1", "2 -0.43", "20 -0.14", "21 0.17", "22 0.1", "23 -0.15", "24 -0.2", "25 -0.2", "26 -0.14", "28 -0.18", "29 -0.05", "3 -0.57", "30 -0.11", "31 0.14", "32 -0.11", "33 0.71", "34 0.14", "35 -0.15", "36 0.14", "37 0.18", "38 -0.15", "39 -0.1", "4 -0.9", "40 -0.4", "41 -0.3", "42 -0.3", "43 0.28", "44 1.05", "45 0.15", "46 0.4", "47 0.15", "5 -0.9", "51 0.15", "52 0.27", "56 0.15", "6 -0.62", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.6", "8 -0.62", "9 0.03" } }, { 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 { "17", "1 3 acceptor", "1 4 acceptor", "1 41 hydrophobe", "1 42 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 4 5 44 anion", "5 10 11 12 15 17 rings", "5 6 11 12 13 16 rings", "5 7 19 22 26 27 rings", "5 8 14 18 20 21 rings", "5 9 24 25 28 29 rings" } } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } } }