PC-Compounds ::= { { id { id cid 76204 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 15, 15, 4, 5, 22, 23, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 16, 17, 18, 19, 47, 20, 48, 21, 49, 21, 50, 51 }, order { single, 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, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3413, 10, -3 }, { 54006, 10, -4 }, { -33092, 10, -4 }, { -43415, 10, -4 }, { -19073, 10, -4 }, { -5785, 10, -3 }, { -8732, 10, -4 }, { -67563, 10, -4 }, { 5344, 10, -4 }, { -81803, 10, -4 }, { 15321, 10, -4 }, { -91476, 10, -4 }, { 29375, 10, -4 }, { -105605, 10, -4 }, { 46653, 10, -4 }, { 5042, 10, -3 }, { 629, 10, -2 }, { 41483, 10, -4 }, { 66442, 10, -4 }, { 45027, 10, -4 }, { 57506, 10, -4 }, { -32697, 10, -4 }, { -36438, 10, -4 }, { -40229, 10, -4 }, { -43278, 10, -4 }, { -15772, 10, -4 }, { -19489, 10, -4 }, { -58019, 10, -4 }, { -61268, 10, -4 }, { -8447, 10, -4 }, { -11976, 10, -4 }, { -63827, 10, -4 }, { -67787, 10, -4 }, { 5162, 10, -4 }, { 8511, 10, -4 }, { -81526, 10, -4 }, { -8558, 10, -3 }, { 1198, 10, -3 }, { 15581, 10, -4 }, { -91557, 10, -4 }, { -88093, 10, -4 }, { 29286, 10, -4 }, { 36046, 10, -4 }, { -109379, 10, -4 }, { -112363, 10, -4 }, { -105919, 10, -4 }, { 70005, 10, -4 }, { 31669, 10, -4 }, { 76158, 10, -4 }, { 38073, 10, -4 }, { 60264, 10, -4 } }, y { { 11836, 10, -4 }, { 17633, 10, -4 }, { 10869, 10, -4 }, { 1662, 10, -4 }, { 9533, 10, -4 }, { 3144, 10, -4 }, { 1865, 10, -3 }, { -6718, 10, -4 }, { 17148, 10, -4 }, { -5819, 10, -4 }, { 26265, 10, -4 }, { -1584, 10, -3 }, { 25151, 10, -4 }, { -14015, 10, -4 }, { 943, 10, -3 }, { -4793, 10, -4 }, { -9361, 10, -4 }, { -13588, 10, -4 }, { -22722, 10, -4 }, { -26949, 10, -4 }, { -31515, 10, -4 }, { 8674, 10, -4 }, { 21268, 10, -4 }, { -8737, 10, -4 }, { 3416, 10, -4 }, { -891, 10, -4 }, { 11828, 10, -4 }, { 1687, 10, -4 }, { 13395, 10, -4 }, { 16434, 10, -4 }, { 29083, 10, -4 }, { -16932, 10, -4 }, { -4926, 10, -4 }, { 19605, 10, -4 }, { 6687, 10, -4 }, { -7434, 10, -4 }, { 4361, 10, -4 }, { 36684, 10, -4 }, { 23488, 10, -4 }, { -14562, 10, -4 }, { -2606, 10, -3 }, { 27981, 10, -4 }, { 31956, 10, -4 }, { -3983, 10, -4 }, { -21284, 10, -4 }, { -15487, 10, -4 }, { -2671, 10, -4 }, { -10462, 10, -4 }, { -2628, 10, -3 }, { -33802, 10, -4 }, { -41918, 10, -4 } }, z { { 1707, 10, -4 }, { -8356, 10, -4 }, { 4059, 10, -4 }, { -254, 10, -3 }, { -1936, 10, -4 }, { 2401, 10, -4 }, { 4749, 10, -4 }, { -4135, 10, -4 }, { -1075, 10, -4 }, { 1448, 10, -4 }, { 6146, 10, -4 }, { -4867, 10, -4 }, { 361, 10, -4 }, { 472, 10, -4 }, { -3086, 10, -4 }, { -1096, 10, -4 }, { -5336, 10, -4 }, { 5017, 10, -4 }, { -3466, 10, -4 }, { 6888, 10, -4 }, { 2646, 10, -4 }, { 14798, 10, -4 }, { 3072, 10, -4 }, { -1064, 10, -4 }, { -13373, 10, -4 }, { -1054, 10, -4 }, { -12654, 10, -4 }, { 13272, 10, -4 }, { 529, 10, -4 }, { 1549, 10, -3 }, { 3753, 10, -4 }, { -2695, 10, -4 }, { -14955, 10, -4 }, { -1176, 10, -3 }, { -21, 10, -3 }, { 12297, 10, -4 }, { -133, 10, -4 }, { 552, 10, -3 }, { 16755, 10, -4 }, { -15753, 10, -4 }, { -2815, 10, -4 }, { -10232, 10, -4 }, { 5781, 10, -4 }, { -1751, 10, -4 }, { -4142, 10, -4 }, { 11315, 10, -4 }, { -10118, 10, -4 }, { 8469, 10, -4 }, { -6768, 10, -4 }, { 11647, 10, -4 }, { 4103, 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 "000129AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 239014, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10049733 168 17417820482663238423", "10066227 49 18410009949584446119", "11386260 185 17022905705018410741", "12592606 108 18413389813678081057", "12838863 1 18042115467849717370", "13533116 47 18413387661335619680", "14216079 64 18410573994421893757", "14565420 104 11095888159335064685", "14598715 104 13470138346244941691", "14617042 71 8862948295235680599", "14919807 6 17822839881212560021", "15152005 1 18050849923322149174", "15475509 35 18130780153678545216", "17134984 74 18040712550645902954", "1754908 1 13901910047022999927", "1768 124 18131633357200304158", "20165401 70 18342452669081088239", "20621476 38 18412825794272664633", "20721686 146 12469226613781200614", "20771845 140 16630529531421898927", "22224240 67 11959739274751355565", "23522609 53 18125755389450636457", "2835820 83 18340488850961766126", "28498 318 18409727383807355261", "312425 54 14045733820550100476", "33532 11 18412261757824217383", "3472631 163 10881695589420610728", "397830 11 11239706531275037853", "406291 66 18341892952879214451", "437795 160 14045736068157393517", "439807 62 18410013243354629959", "46194498 28 17386009494501225508", "465052 167 18272933800157377028", "57676310 108 17273433690706235958", "57676310 82 17915443099988271968", "57828716 16 17418383467666422393", "6438161 24 18411132545964917705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42043, 10, -2 }, { 3081, 10, -2 }, { 337, 10, -2 }, { 76, 10, -2 }, { 7767, 10, -2 }, { 51, 10, -2 }, { 1, 10, -2 }, { 2711, 10, -2 }, { -315, 10, -2 }, { -625, 10, -2 }, { 4, 10, -1 }, { -26, 10, -2 }, { 2, 10, -2 }, { -104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 816651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 254, 10, 0 } } } } }, 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, 87, 88, 74, 4, 2, 7, 35, 58, 56, 62, 29, 101, 19, 71, 15, 59, 72, 44, 14, 57, 36, 89, 114, 78, 118, 50, 81, 67, 109, 77, 117, 49, 99, 80, 18, 20, 75, 94, 69, 91, 97, 85, 25, 73, 10, 54, 61, 24, 27, 108, 51, 90, 93, 22, 107, 38, 112, 48, 9, 40, 104, 100, 28, 63, 39, 3, 12, 83, 116, 34, 55, 43, 105, 5, 76, 6, 45, 42, 102, 86, 70, 84, 16, 82, 119, 8, 41, 64, 120, 13, 37, 46, 106, 47, 98, 23, 110, 65, 53, 111, 115, 52, 96, 79, 30, 21, 103, 60, 66, 68, 11, 33, 17, 31, 113, 92, 95, 26, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.43", "13 0.28", "15 0.63", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 { "3", "1 14 hydrophobe", "1 2 acceptor", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 1 } } }