PC-Compounds ::= { { id { id cid 57415498 }, 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 }, element { f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31 }, aid2 { 30, 8, 11, 34, 8, 23, 9, 23, 18, 19, 30, 31, 8, 9, 13, 12, 12, 15, 16, 14, 32, 33, 35, 15, 36, 17, 18, 37, 21, 22, 20, 38, 39, 20, 24, 40, 25, 41, 26, 42, 43, 28, 29, 27, 44, 27, 45, 46, 30, 47, 31, 48, 49 }, order { single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 93201, 10, -4 }, { -689, 10, -4 }, { -14957, 10, -4 }, { -38871, 10, -4 }, { 42467, 10, -4 }, { 81634, 10, -4 }, { -24677, 10, -4 }, { -13827, 10, -4 }, { -37384, 10, -4 }, { -47145, 10, -4 }, { 10925, 10, -4 }, { -48488, 10, -4 }, { -23243, 10, -4 }, { 23385, 10, -4 }, { -3451, 10, -3 }, { -58921, 10, -4 }, { 27456, 10, -4 }, { 3117, 10, -3 }, { 46107, 10, -4 }, { 39022, 10, -4 }, { -64113, 10, -4 }, { -65081, 10, -4 }, { -27579, 10, -4 }, { 58206, 10, -4 }, { -75465, 10, -4 }, { -76432, 10, -4 }, { -81625, 10, -4 }, { 70217, 10, -4 }, { 57896, 10, -4 }, { 81545, 10, -4 }, { 69776, 10, -4 }, { 1085, 10, -3 }, { 11176, 10, -4 }, { 514, 10, -4 }, { -58429, 10, -4 }, { -13584, 10, -4 }, { -33268, 10, -4 }, { 21699, 10, -4 }, { 28515, 10, -4 }, { 42252, 10, -4 }, { -59435, 10, -4 }, { -61164, 10, -4 }, { -28844, 10, -4 }, { -79509, 10, -4 }, { -8123, 10, -3 }, { -90464, 10, -4 }, { 7089, 10, -3 }, { 48734, 10, -4 }, { 70068, 10, -4 } }, y { { 4295, 10, -4 }, { -1505, 10, -3 }, { -33734, 10, -4 }, { -30907, 10, -4 }, { -579, 10, -3 }, { 23213, 10, -4 }, { -11604, 10, -4 }, { -20323, 10, -4 }, { -17549, 10, -4 }, { 4765, 10, -4 }, { -23329, 10, -4 }, { -9145, 10, -4 }, { 2374, 10, -4 }, { -14922, 10, -4 }, { 10534, 10, -4 }, { 13169, 10, -4 }, { -8613, 10, -4 }, { -13209, 10, -4 }, { 187, 10, -4 }, { -897, 10, -4 }, { 17519, 10, -4 }, { 16919, 10, -4 }, { -38272, 10, -4 }, { 8029, 10, -4 }, { 25622, 10, -4 }, { 25021, 10, -4 }, { 29372, 10, -4 }, { 2013, 10, -4 }, { 21628, 10, -4 }, { 9973, 10, -4 }, { 28709, 10, -4 }, { -29867, 10, -4 }, { -29904, 10, -4 }, { -5916, 10, -4 }, { -13585, 10, -4 }, { 7285, 10, -4 }, { 21329, 10, -4 }, { -9654, 10, -4 }, { -17854, 10, -4 }, { 4, 10, -1 }, { 14688, 10, -4 }, { 13616, 10, -4 }, { -49025, 10, -4 }, { 2901, 10, -3 }, { 27942, 10, -4 }, { 3568, 10, -3 }, { -8572, 10, -4 }, { 26732, 10, -4 }, { 39343, 10, -4 } }, z { { 6822, 10, -4 }, { -1066, 10, -4 }, { -34, 10, -4 }, { 856, 10, -4 }, { 10037, 10, -4 }, { 625, 10, -4 }, { -186, 10, -4 }, { -408, 10, -4 }, { 469, 10, -4 }, { 314, 10, -4 }, { -133, 10, -3 }, { 709, 10, -4 }, { -587, 10, -4 }, { -167, 10, -3 }, { -334, 10, -4 }, { 575, 10, -4 }, { -13375, 10, -4 }, { 9664, 10, -4 }, { -1529, 10, -4 }, { -13387, 10, -4 }, { 12768, 10, -4 }, { -11364, 10, -4 }, { 583, 10, -4 }, { -795, 10, -4 }, { 13023, 10, -4 }, { -11111, 10, -4 }, { 1083, 10, -4 }, { 2801, 10, -4 }, { -3679, 10, -4 }, { 3359, 10, -4 }, { -2832, 10, -4 }, { -10145, 10, -4 }, { 7453, 10, -4 }, { 3184, 10, -4 }, { 1216, 10, -4 }, { -123, 10, -3 }, { -679, 10, -4 }, { -22531, 10, -4 }, { 1911, 10, -3 }, { -22519, 10, -4 }, { 22168, 10, -4 }, { -20957, 10, -4 }, { 897, 10, -4 }, { 22517, 10, -4 }, { -20406, 10, -4 }, { 128, 10, -3 }, { 5099, 10, -4 }, { -6474, 10, -4 }, { -497, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C174A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1108286, 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 { 5092, 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 { "10 15 17968098586607533417", "10190108 129 17023180493199973442", "10280341 67 18271231812024271184", "10411042 1 17762337316611733279", "10533779 1 18411689989507430721", "10625338 131 18410851092890662680", "10835480 77 18272091586649735398", "10883706 163 18333730191571896309", "10930396 42 16660646246625324941", "11135609 187 18339361839322499385", "11273773 42 18202278079439955557", "11409948 8 18262250976185394513", "11421887 103 18337380536027948805", "11475781 23 18272661142764050758", "11578821 258 18268145556379946040", "12522641 68 18131347493310693655", "12539765 74 17845096165279515823", "12838862 33 18338222800050551053", "12895837 130 18335707195003023923", "13248334 5 18051976918023574543", "13726171 33 18410579504548521739", "14040222 383 18339076090288567403", "14394314 77 18408605851244514325", "14919807 6 18341630200608693574", "15152005 290 18411417302497362335", "15347591 1 18411138026238835467", "15519825 34 16009327512459873937", "15685185 35 18343869905584099777", "1577012 14 18335133181098154506", "15803439 3 16487253266428785975", "16126227 98 18412268320471098209", "16989713 51 17273128235903738079", "1768 4 18341902862254886321", "19053607 189 18271514321581262627", "19302320 297 17967822660613200724", "19315958 150 18411423868990330311", "20105231 36 12468633908077782296", "20691028 202 18339639053132489568", "20982279 24 14274555338403738184", "21033648 29 18334023769850492063", "21298829 104 18410013221732587917", "23522609 53 17387425743098098070", "24771293 8 18410856534714524829", "255183 451 10231746790957090522", "2748736 6 18338794525349554141", "2835820 25 14924496435373938941", "3918712 181 18339077069742297993", "393628 194 18342177752688548717", "406291 66 9223228537871890873", "4169191 19 18412261697716527725", "4366758 26 17756717686938871108", "474113 269 8213850446226399601", "5104073 3 17967813855434378338", "5470011 282 12319444507033361928", "5718773 13 9007055760089477993", "58083652 198 15140962915255685263", "6327066 14 18411697669388322063", "636775 72 18339642368382985984", "636775 8 9223231871182802520", "6698420 124 18199203801958006435", "6712543 237 15357704063672172593", "6898599 12 18272650182113610575", "9896288 288 18116157842730528395", "9980921 7 18186796990223007173" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60579, 10, -2 }, { 2838, 10, -2 }, { 404, 10, -2 }, { 101, 10, -2 }, { 2152, 10, -2 }, { 161, 10, -2 }, { 5, 10, -2 }, { -3276, 10, -2 }, { -268, 10, -2 }, { -457, 10, -2 }, { -5, 10, -2 }, { -56, 10, -2 }, { -32, 10, -2 }, { -27, 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 { 1360581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 76, 77, 94, 15, 11, 52, 31, 74, 18, 53, 19, 59, 95, 79, 55, 80, 88, 46, 32, 29, 39, 48, 89, 67, 84, 49, 41, 91, 43, 26, 82, 23, 92, 34, 78, 24, 28, 4, 47, 83, 68, 40, 93, 27, 90, 81, 20, 70, 35, 12, 7, 86, 56, 64, 5, 65, 13, 71, 85, 16, 30, 10, 17, 33, 50, 36, 22, 14, 96, 45, 58, 66, 61, 73, 44, 6, 75, 87, 3, 60, 21, 54, 37, 57, 51, 25, 1, 38, 8, 63, 72, 69, 42, 62, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "11 0.51", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "17 -0.15", "18 0.16", "19 0.31", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.47", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.5", "31 0.16", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 -0.62", "8 0.41", "9 0.31" } }, { 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 { 5, 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 { "10", "1 2 donor", "1 5 acceptor", "1 6 acceptor", "3 2 3 8 cation", "3 3 4 23 cation", "6 16 21 22 25 26 27 rings", "6 3 4 7 8 9 23 rings", "6 5 14 17 18 19 20 rings", "6 6 24 28 29 30 31 rings", "6 7 9 10 12 13 15 rings" } } }, count { heavy-atom 31, 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 } } }