PC-Compounds ::= { { id { id cid 67853008 }, 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 { o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 22, 28, 17, 20, 66, 20, 6, 9, 11, 7, 8, 37, 13, 38, 39, 14, 40, 41, 10, 15, 12, 16, 12, 42, 17, 20, 43, 44, 45, 46, 47, 18, 48, 19, 49, 21, 19, 50, 51, 24, 25, 23, 27, 52, 26, 53, 54, 29, 57, 30, 58, 31, 55, 56, 32, 33, 29, 30, 59, 60, 61, 62, 63, 34, 64, 35, 65, 36, 67, 36, 68, 69 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 23, bottom 27, below 52, parity any, type tetrahedral } }, 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 { { 41268, 10, -4 }, { -16071, 10, -4 }, { -48336, 10, -4 }, { -49303, 10, -4 }, { -33154, 10, -4 }, { -34976, 10, -4 }, { -26307, 10, -4 }, { -31938, 10, -4 }, { -43049, 10, -4 }, { -37179, 10, -4 }, { -21264, 10, -4 }, { -23432, 10, -4 }, { -29159, 10, -4 }, { -40724, 10, -4 }, { -5661, 10, -3 }, { -45215, 10, -4 }, { -13256, 10, -4 }, { -64384, 10, -4 }, { -58796, 10, -4 }, { -43179, 10, -4 }, { 1249, 10, -4 }, { 44733, 10, -4 }, { 50528, 10, -4 }, { 11171, 10, -4 }, { 4776, 10, -4 }, { 54143, 10, -4 }, { 54219, 10, -4 }, { 28144, 10, -4 }, { 24618, 10, -4 }, { 18223, 10, -4 }, { 5959, 10, -3 }, { 54298, 10, -4 }, { 62903, 10, -4 }, { 6306, 10, -3 }, { 71667, 10, -4 }, { 71744, 10, -4 }, { -45536, 10, -4 }, { -27824, 10, -4 }, { -15682, 10, -4 }, { -21419, 10, -4 }, { -33487, 10, -4 }, { -12363, 10, -4 }, { -22269, 10, -4 }, { -27518, 10, -4 }, { -38691, 10, -4 }, { -38813, 10, -4 }, { -51332, 10, -4 }, { -61138, 10, -4 }, { -41049, 10, -4 }, { -74954, 10, -4 }, { -65042, 10, -4 }, { 36237, 10, -4 }, { 59401, 10, -4 }, { 43254, 10, -4 }, { 61815, 10, -4 }, { 45313, 10, -4 }, { 8628, 10, -4 }, { -2695, 10, -4 }, { 32308, 10, -4 }, { 2031, 10, -3 }, { 52187, 10, -4 }, { 62124, 10, -4 }, { 68635, 10, -4 }, { 47575, 10, -4 }, { 63165, 10, -4 }, { -57467, 10, -4 }, { 63118, 10, -4 }, { 78455, 10, -4 }, { 78572, 10, -4 } }, y { { 12461, 10, -4 }, { 37709, 10, -4 }, { -29024, 10, -4 }, { -41862, 10, -4 }, { -3169, 10, -4 }, { -16975, 10, -4 }, { -27676, 10, -4 }, { -17041, 10, -4 }, { 431, 10, -3 }, { 16248, 10, -4 }, { 3609, 10, -4 }, { 15665, 10, -4 }, { -29328, 10, -4 }, { -7453, 10, -4 }, { 1451, 10, -4 }, { 25816, 10, -4 }, { 25539, 10, -4 }, { 1109, 10, -3 }, { 23092, 10, -4 }, { -34162, 10, -4 }, { 22066, 10, -4 }, { -1374, 10, -4 }, { -5458, 10, -4 }, { 31013, 10, -4 }, { 9893, 10, -4 }, { -20301, 10, -4 }, { -3456, 10, -4 }, { 15613, 10, -4 }, { 27786, 10, -4 }, { 6666, 10, -4 }, { -23953, 10, -4 }, { -15599, 10, -4 }, { 6769, 10, -4 }, { -17519, 10, -4 }, { 485, 10, -3 }, { -7294, 10, -4 }, { -19485, 10, -4 }, { -37335, 10, -4 }, { -25217, 10, -4 }, { -14526, 10, -4 }, { -2717, 10, -3 }, { -681, 10, -4 }, { -36678, 10, -4 }, { -19842, 10, -4 }, { -8514, 10, -4 }, { 2969, 10, -4 }, { -9578, 10, -4 }, { -7827, 10, -4 }, { 3522, 10, -3 }, { 9181, 10, -4 }, { 30431, 10, -4 }, { -7892, 10, -4 }, { 629, 10, -4 }, { -301, 10, -3 }, { -22835, 10, -4 }, { -2643, 10, -3 }, { 40518, 10, -4 }, { 2929, 10, -4 }, { 34783, 10, -4 }, { -2571, 10, -4 }, { -21957, 10, -4 }, { -34595, 10, -4 }, { -18225, 10, -4 }, { -23658, 10, -4 }, { 16276, 10, -4 }, { -32204, 10, -4 }, { -26973, 10, -4 }, { 12797, 10, -4 }, { -879, 10, -3 } }, z { { -8088, 10, -4 }, { -1122, 10, -4 }, { -22005, 10, -4 }, { -3279, 10, -4 }, { 8098, 10, -4 }, { 14208, 10, -4 }, { 7114, 10, -4 }, { 29373, 10, -4 }, { 2126, 10, -4 }, { -2123, 10, -4 }, { 7772, 10, -4 }, { 1506, 10, -4 }, { -7824, 10, -4 }, { 37326, 10, -4 }, { 181, 10, -4 }, { -8635, 10, -4 }, { -718, 10, -4 }, { -6302, 10, -4 }, { -10651, 10, -4 }, { -10563, 10, -4 }, { -2688, 10, -4 }, { -7671, 10, -4 }, { -21302, 10, -4 }, { 1323, 10, -4 }, { -8516, 10, -4 }, { -22099, 10, -4 }, { 3904, 10, -4 }, { -6317, 10, -4 }, { -491, 10, -4 }, { -10329, 10, -4 }, { -35822, 10, -4 }, { 10766, 10, -4 }, { 7724, 10, -4 }, { 21449, 10, -4 }, { 18405, 10, -4 }, { 25268, 10, -4 }, { 12878, 10, -4 }, { 12104, 10, -4 }, { 8322, 10, -4 }, { 31181, 10, -4 }, { 3329, 10, -3 }, { 12178, 10, -4 }, { -1213, 10, -3 }, { -13044, 10, -4 }, { 48031, 10, -4 }, { 34604, 10, -4 }, { 35666, 10, -4 }, { 3488, 10, -4 }, { -12122, 10, -4 }, { -7976, 10, -4 }, { -15674, 10, -4 }, { -5397, 10, -4 }, { -23497, 10, -4 }, { -29148, 10, -4 }, { -14718, 10, -4 }, { -19963, 10, -4 }, { 5937, 10, -4 }, { -12213, 10, -4 }, { 2669, 10, -4 }, { -15636, 10, -4 }, { -43635, 10, -4 }, { -36188, 10, -4 }, { -38108, 10, -4 }, { 7942, 10, -4 }, { 2471, 10, -4 }, { -23656, 10, -4 }, { 26795, 10, -4 }, { 21359, 10, -4 }, { 3358, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B5AD000000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917666, 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 { 61046, 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 { "10169797 241 18190759694527523744", "10677351 27 17678481691886141426", "11135609 99 18115860799540945346", "11796584 16 18187092741243825476", "12120059 20 18339654425089324644", "12373685 5 18189041140230692380", "12596602 18 14979952540949093124", "12633046 712 16950569933905268214", "15131766 46 15070347863145675030", "15183329 4 17895200948089832436", "15351334 14 14057294150212695476", "15510800 12 18342184323887349518", "15684393 108 16661511595749698418", "16114785 44 17559414461281595673", "18603816 31 18187912985349598063", "19958102 18 17676480606261498533", "21458453 9 17845356904001289864", "21703447 108 18051685843598771696", "23559900 14 18187641440090271825", "23572383 38 18202284688856287702", "3383291 50 18411982443126587299", "4073 2 17749394823174244168", "44062 13 18335988653079453349", "44880168 125 18200334129243096342", "5080951 261 17988349460671888351", "5085150 59 18336819797643625955", "513202 73 18042134326913463539", "613672 6 18341054038766650164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7124, 10, -1 }, { 2003, 10, -2 }, { 443, 10, -2 }, { 279, 10, -2 }, { 21, 10, 0 }, { 138, 10, -2 }, { -65, 10, -2 }, { 757, 10, -2 }, { -164, 10, -2 }, { -574, 10, -2 }, { 144, 10, -2 }, { 323, 10, -2 }, { 279, 10, -2 }, { 149, 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 { 1526707, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 395, 10, 0 } } } } }, 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 { 17, 106, 82, 109, 102, 119, 111, 61, 89, 88, 103, 26, 112, 85, 97, 101, 54, 113, 104, 12, 99, 39, 114, 22, 37, 121, 86, 115, 46, 87, 57, 55, 14, 105, 62, 30, 98, 51, 64, 90, 100, 52, 66, 83, 75, 70, 50, 107, 69, 110, 80, 13, 24, 74, 48, 94, 25, 81, 67, 96, 73, 15, 27, 20, 71, 28, 68, 19, 9, 58, 116, 10, 42, 77, 6, 120, 47, 33, 72, 23, 36, 118, 84, 8, 108, 41, 65, 29, 40, 2, 63, 38, 78, 92, 11, 21, 45, 93, 43, 79, 59, 35, 44, 3, 117, 32, 56, 5, 95, 16, 31, 4, 60, 49, 1, 91, 7, 18, 34, 53, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "11 -0.3", "12 -0.09", "13 0.06", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.66", "21 0.09", "22 0.42", "24 -0.15", "25 -0.15", "27 -0.14", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "42 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.26", "60 0.15", "64 0.15", "65 0.15", "66 0.5", "67 0.15", "68 0.15", "69 0.15", "9 -0.15" } }, { 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 { "12", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 cation", "3 3 4 20 anion", "5 5 9 10 11 12 rings", "6 21 24 25 28 29 30 rings", "6 27 32 33 34 35 36 rings", "6 9 10 15 16 18 19 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }