PC-Compounds ::= { { id { id cid 10996057 }, 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, 73, 74, 75, 76, 77, 78 }, element { s, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 18, 21, 22, 40, 27, 41, 25, 38, 78, 38, 19, 21, 21, 25, 57, 24, 26, 32, 11, 12, 16, 42, 13, 43, 44, 14, 45, 46, 15, 47, 48, 15, 49, 50, 51, 52, 17, 53, 54, 18, 55, 56, 19, 20, 22, 23, 28, 27, 58, 25, 31, 29, 34, 30, 30, 59, 31, 33, 37, 60, 38, 61, 62, 35, 63, 36, 64, 36, 39, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, double, single, single, double, 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, double, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 5716, 10, -4 }, { 24911, 10, -4 }, { 4744, 10, -3 }, { -24144, 10, -4 }, { -51605, 10, -4 }, { -52488, 10, -4 }, { 3344, 10, -4 }, { -16986, 10, -4 }, { -51263, 10, -4 }, { 52783, 10, -4 }, { 58292, 10, -4 }, { 62795, 10, -4 }, { 72004, 10, -4 }, { 76498, 10, -4 }, { 81903, 10, -4 }, { 39321, 10, -4 }, { 33129, 10, -4 }, { 19746, 10, -4 }, { 16783, 10, -4 }, { 26605, 10, -4 }, { -3434, 10, -4 }, { 304, 10, -2 }, { 32386, 10, -4 }, { -40566, 10, -4 }, { -26712, 10, -4 }, { -62641, 10, -4 }, { 4193, 10, -3 }, { 39942, 10, -4 }, { -58566, 10, -4 }, { 45708, 10, -4 }, { -4436, 10, -3 }, { -51064, 10, -4 }, { -68377, 10, -4 }, { -76093, 10, -4 }, { -81871, 10, -4 }, { -85647, 10, -4 }, { 55897, 10, -4 }, { -51795, 10, -4 }, { -92327, 10, -4 }, { 13116, 10, -4 }, { 59287, 10, -4 }, { 51279, 10, -4 }, { 5909, 10, -3 }, { 51354, 10, -4 }, { 59427, 10, -4 }, { 63835, 10, -4 }, { 7099, 10, -3 }, { 75893, 10, -4 }, { 83539, 10, -4 }, { 75749, 10, -4 }, { 84013, 10, -4 }, { 91403, 10, -4 }, { 32512, 10, -4 }, { 40548, 10, -4 }, { 32056, 10, -4 }, { 39542, 10, -4 }, { -20073, 10, -4 }, { 29487, 10, -4 }, { 42855, 10, -4 }, { -38018, 10, -4 }, { -42065, 10, -4 }, { -59671, 10, -4 }, { -6544, 10, -3 }, { -79168, 10, -4 }, { -96161, 10, -4 }, { 5437, 10, -3 }, { 55271, 10, -4 }, { 65975, 10, -4 }, { -95629, 10, -4 }, { -101012, 10, -4 }, { -88505, 10, -4 }, { 9167, 10, -4 }, { 15524, 10, -4 }, { 5443, 10, -4 }, { 67257, 10, -4 }, { 57223, 10, -4 }, { 62628, 10, -4 }, { -52083, 10, -4 } }, y { { 20142, 10, -4 }, { -19241, 10, -4 }, { -25761, 10, -4 }, { -13114, 10, -4 }, { -40202, 10, -4 }, { -23737, 10, -4 }, { -4669, 10, -4 }, { 8179, 10, -4 }, { -4153, 10, -4 }, { 29454, 10, -4 }, { 36532, 10, -4 }, { 19086, 10, -4 }, { 42714, 10, -4 }, { 25298, 10, -4 }, { 32398, 10, -4 }, { 229, 10, -2 }, { 16908, 10, -4 }, { 10612, 10, -4 }, { -2136, 10, -4 }, { -12448, 10, -4 }, { 6355, 10, -4 }, { -20706, 10, -4 }, { -14203, 10, -4 }, { 3559, 10, -4 }, { -1449, 10, -4 }, { 3483, 10, -4 }, { -24181, 10, -4 }, { -30685, 10, -4 }, { 16344, 10, -4 }, { -32422, 10, -4 }, { 16149, 10, -4 }, { -18166, 10, -4 }, { 26257, 10, -4 }, { 27, 10, -4 }, { 22944, 10, -4 }, { 10023, 10, -4 }, { -43162, 10, -4 }, { -27225, 10, -4 }, { 33383, 10, -4 }, { -2675, 10, -3 }, { -18336, 10, -4 }, { 37058, 10, -4 }, { 29395, 10, -4 }, { 44388, 10, -4 }, { 14712, 10, -4 }, { 10857, 10, -4 }, { 50882, 10, -4 }, { 47123, 10, -4 }, { 17511, 10, -4 }, { 32457, 10, -4 }, { 24998, 10, -4 }, { 37298, 10, -4 }, { 304, 10, -2 }, { 15172, 10, -4 }, { 24649, 10, -4 }, { 9175, 10, -4 }, { 17584, 10, -4 }, { -785, 10, -3 }, { -37055, 10, -4 }, { 245, 10, -2 }, { -20223, 10, -4 }, { -20115, 10, -4 }, { 36327, 10, -4 }, { -10002, 10, -4 }, { 753, 10, -3 }, { -48385, 10, -4 }, { -50741, 10, -4 }, { -38903, 10, -4 }, { 33316, 10, -4 }, { 31647, 10, -4 }, { 43361, 10, -4 }, { -23463, 10, -4 }, { -37407, 10, -4 }, { -25155, 10, -4 }, { -20841, 10, -4 }, { -759, 10, -3 }, { -2091, 10, -3 }, { -46374, 10, -4 } }, z { { 905, 10, -3 }, { 25303, 10, -4 }, { -24621, 10, -4 }, { -269, 10, -3 }, { -1939, 10, -4 }, { -17619, 10, -4 }, { 2191, 10, -4 }, { 3705, 10, -4 }, { 2391, 10, -4 }, { 1184, 10, -4 }, { -11268, 10, -4 }, { 6454, 10, -4 }, { -8636, 10, -4 }, { 9058, 10, -4 }, { -3315, 10, -4 }, { -1848, 10, -4 }, { 10766, 10, -4 }, { 7831, 10, -4 }, { 4132, 10, -4 }, { 2307, 10, -4 }, { 4504, 10, -4 }, { 12905, 10, -4 }, { -10279, 10, -4 }, { -272, 10, -4 }, { 197, 10, -4 }, { 1074, 10, -4 }, { -1226, 10, -3 }, { 10924, 10, -4 }, { -2539, 10, -4 }, { -1658, 10, -4 }, { -3343, 10, -4 }, { 6056, 10, -4 }, { -4541, 10, -4 }, { 2787, 10, -4 }, { -2863, 10, -4 }, { 743, 10, -4 }, { -3604, 10, -4 }, { -593, 10, -3 }, { -499, 10, -3 }, { 28083, 10, -4 }, { -2743, 10, -3 }, { 8974, 10, -4 }, { -19569, 10, -4 }, { -14491, 10, -4 }, { 15899, 10, -4 }, { -735, 10, -4 }, { -1384, 10, -4 }, { -17884, 10, -4 }, { 12199, 10, -4 }, { 17337, 10, -4 }, { -11134, 10, -4 }, { -904, 10, -4 }, { -6079, 10, -4 }, { -9538, 10, -4 }, { 18472, 10, -4 }, { 15102, 10, -4 }, { 6012, 10, -4 }, { -18624, 10, -4 }, { 1924, 10, -3 }, { -5998, 10, -4 }, { 11912, 10, -4 }, { 12534, 10, -4 }, { -7376, 10, -4 }, { 5539, 10, -4 }, { 199, 10, -3 }, { -13107, 10, -4 }, { 4283, 10, -4 }, { -3424, 10, -4 }, { -15425, 10, -4 }, { 1457, 10, -4 }, { -2583, 10, -4 }, { 37734, 10, -4 }, { 28747, 10, -4 }, { 20452, 10, -4 }, { -20364, 10, -4 }, { -27069, 10, -4 }, { -37518, 10, -4 }, { -9548, 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 "00A7C95900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043543, 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 { 66126, 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 { "10050765 1 18411417336962699575", "11093857 5 17459488790953649643", "11135926 11 18338785819034510332", "11181472 205 18271812276669891025", "11408170 132 18337397024037425141", "12522641 33 18410296947878667044", "12539765 74 18335425733581622244", "13540713 5 17844264938404797544", "14068700 686 17908695482394517769", "14118638 360 18341606079650735447", "15064981 113 16845007889436252301", "15064986 266 18411699912089263695", "15183329 4 18265335002694498353", "15347591 1 18411136952823390055", "15439362 3 18408887365286581656", "19315958 150 18335703828297783749", "20578428 11 18408325480216017896", "23559900 14 18272924999716386691", "24771293 8 18041840730911588372", "335507 130 18264774431899946061", "3411729 13 18408601479257171344", "4073 2 18187365471640488467", "5109719 28 18263092157445228208", "5265222 85 17978514466500963744", "9831232 110 18129381506258844951", "99344 41 18336827593368464492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80332, 10, -2 }, { 2743, 10, -2 }, { 581, 10, -2 }, { 164, 10, -2 }, { 346, 10, -1 }, { 79, 10, -2 }, { -6, 10, -2 }, { -216, 10, -1 }, { -67, 10, -1 }, { -948, 10, -2 }, { -96, 10, -2 }, { -287, 10, -2 }, { 153, 10, -2 }, { 69, 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 { 1724535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 32, 113, 81, 37, 116, 121, 65, 55, 80, 63, 61, 106, 107, 30, 73, 46, 66, 56, 58, 44, 98, 24, 104, 38, 105, 97, 59, 74, 92, 40, 119, 12, 48, 67, 75, 22, 94, 20, 95, 114, 11, 60, 111, 122, 93, 108, 42, 71, 35, 115, 51, 78, 69, 50, 87, 91, 10, 27, 102, 89, 21, 83, 36, 28, 120, 33, 18, 64, 68, 72, 123, 82, 47, 101, 96, 76, 7, 45, 112, 86, 100, 118, 62, 53, 110, 34, 109, 77, 19, 6, 29, 16, 49, 99, 85, 26, 88, 25, 39, 90, 23, 14, 84, 117, 8, 70, 31, 4, 54, 52, 17, 79, 13, 57, 9, 41, 2, 103, 3, 5, 15 } } } } }, 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 -0.08", "17 0.18", "18 -0.14", "19 0.17", "2 -0.36", "20 0.05", "21 0.44", "22 0.08", "23 -0.15", "24 -0.24", "25 0.71", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.36", "30 -0.14", "31 -0.15", "32 0.32", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 0.14", "38 0.66", "39 0.14", "4 -0.57", "40 0.28", "41 0.28", "5 -0.65", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "78 0.5", "8 -0.49", "9 0.05" } }, { 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 { 122, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "3 5 6 38 anion", "5 1 7 18 19 21 rings", "5 9 24 26 29 31 rings", "6 10 11 12 13 14 15 rings", "6 20 22 23 27 28 30 rings", "6 26 29 33 34 35 36 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }