PC-Compounds ::= { { id { id cid 5311172 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 45, 15, 24, 16, 25, 5, 6, 10, 11, 7, 8, 31, 7, 9, 32, 33, 34, 12, 13, 35, 12, 14, 36, 37, 38, 39, 40, 41, 42, 15, 16, 43, 44, 17, 18, 19, 46, 19, 47, 20, 21, 22, 23, 26, 48, 49, 50, 51, 52, 53, 54, 55, 58, 59, 60, 61, 62, 63, 27, 56, 57, 28, 64, 65, 29, 66, 67, 30, 68, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 9, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 13, below 35, parity clockwise, 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, 70, 71, 72 }, conformers { { x { { 50489, 10, -4 }, { 14493, 10, -4 }, { 3409, 10, -4 }, { 37607, 10, -4 }, { 23213, 10, -4 }, { 39509, 10, -4 }, { 24358, 10, -4 }, { 23217, 10, -4 }, { 42062, 10, -4 }, { 4674, 10, -3 }, { 37925, 10, -4 }, { 34063, 10, -4 }, { 9251, 10, -4 }, { 52995, 10, -4 }, { 5627, 10, -4 }, { 42, 10, -4 }, { -7207, 10, -4 }, { -12792, 10, -4 }, { -16416, 10, -4 }, { -30588, 10, -4 }, { -41494, 10, -4 }, { -33076, 10, -4 }, { -3256, 10, -3 }, { 9936, 10, -4 }, { -6628, 10, -4 }, { -41337, 10, -4 }, { -52729, 10, -4 }, { -52485, 10, -4 }, { -63996, 10, -4 }, { -63629, 10, -4 }, { 15537, 10, -4 }, { 46334, 10, -4 }, { 21995, 10, -4 }, { 18802, 10, -4 }, { 25961, 10, -4 }, { 43116, 10, -4 }, { 56857, 10, -4 }, { 47943, 10, -4 }, { 34666, 10, -4 }, { 31615, 10, -4 }, { 4812, 10, -3 }, { 35422, 10, -4 }, { 62572, 10, -4 }, { 53841, 10, -4 }, { 57913, 10, -4 }, { -10187, 10, -4 }, { -20255, 10, -4 }, { -51389, 10, -4 }, { -40724, 10, -4 }, { -2657, 10, -3 }, { -31528, 10, -4 }, { -43398, 10, -4 }, { -24883, 10, -4 }, { -32072, 10, -4 }, { -42338, 10, -4 }, { -31774, 10, -4 }, { -4217, 10, -3 }, { 18275, 10, -4 }, { 75, 10, -2 }, { 1717, 10, -4 }, { -2226, 10, -4 }, { -15249, 10, -4 }, { -948, 10, -3 }, { -52138, 10, -4 }, { -62327, 10, -4 }, { -53164, 10, -4 }, { -42916, 10, -4 }, { -73583, 10, -4 }, { -63444, 10, -4 }, { -64468, 10, -4 }, { -54295, 10, -4 }, { -71947, 10, -4 } }, y { { 1444, 10, -4 }, { 11729, 10, -4 }, { 3248, 10, -4 }, { -19444, 10, -4 }, { -13432, 10, -4 }, { -14559, 10, -4 }, { -18128, 10, -4 }, { 1916, 10, -4 }, { 217, 10, -4 }, { -13478, 10, -4 }, { -34575, 10, -4 }, { 8015, 10, -4 }, { 7365, 10, -4 }, { 5197, 10, -4 }, { 12008, 10, -4 }, { 7734, 10, -4 }, { 17022, 10, -4 }, { 12747, 10, -4 }, { 17391, 10, -4 }, { 2291, 10, -3 }, { 12388, 10, -4 }, { 27668, 10, -4 }, { 35348, 10, -4 }, { 16675, 10, -4 }, { 4001, 10, -4 }, { -49, 10, -3 }, { -10128, 10, -4 }, { -23086, 10, -4 }, { -32335, 10, -4 }, { -45366, 10, -4 }, { -18594, 10, -4 }, { -20523, 10, -4 }, { -28621, 10, -4 }, { -1246, 10, -3 }, { 4234, 10, -4 }, { -15916, 10, -4 }, { -1762, 10, -3 }, { -2638, 10, -4 }, { -37413, 10, -4 }, { -40168, 10, -4 }, { -38389, 10, -4 }, { 18793, 10, -4 }, { 896, 10, -4 }, { 16107, 10, -4 }, { 4761, 10, -4 }, { 20698, 10, -4 }, { 13254, 10, -4 }, { 17041, 10, -4 }, { 9669, 10, -4 }, { 36091, 10, -4 }, { 19767, 10, -4 }, { 31178, 10, -4 }, { 4293, 10, -3 }, { 3287, 10, -3 }, { 39988, 10, -4 }, { -567, 10, -3 }, { 1915, 10, -4 }, { 1567, 10, -3 }, { 27343, 10, -4 }, { 10635, 10, -4 }, { 5, 10, -4 }, { -2327, 10, -4 }, { 14364, 10, -4 }, { -12567, 10, -4 }, { -5049, 10, -4 }, { -20723, 10, -4 }, { -28206, 10, -4 }, { -27326, 10, -4 }, { -34577, 10, -4 }, { -43506, 10, -4 }, { -50783, 10, -4 }, { -5182, 10, -3 } }, z { { -29556, 10, -4 }, { -16398, 10, -4 }, { 29475, 10, -4 }, { 8335, 10, -4 }, { 6911, 10, -4 }, { -6421, 10, -4 }, { -8007, 10, -4 }, { 8955, 10, -4 }, { -7284, 10, -4 }, { 18862, 10, -4 }, { 9988, 10, -4 }, { 24, 10, -3 }, { 6588, 10, -4 }, { -1611, 10, -3 }, { -6055, 10, -4 }, { 17059, 10, -4 }, { -8229, 10, -4 }, { 14884, 10, -4 }, { 2241, 10, -4 }, { -161, 10, -4 }, { 3658, 10, -4 }, { -14678, 10, -4 }, { 8872, 10, -4 }, { -28973, 10, -4 }, { 39578, 10, -4 }, { -4726, 10, -4 }, { -119, 10, -3 }, { -9331, 10, -4 }, { -5351, 10, -4 }, { -13176, 10, -4 }, { 12792, 10, -4 }, { -12556, 10, -4 }, { -10034, 10, -4 }, { -1551, 10, -3 }, { 19329, 10, -4 }, { 28921, 10, -4 }, { 1797, 10, -3 }, { 18576, 10, -4 }, { 20067, 10, -4 }, { 3048, 10, -4 }, { 8653, 10, -4 }, { 406, 10, -4 }, { -12996, 10, -4 }, { -15693, 10, -4 }, { -34888, 10, -4 }, { -17928, 10, -4 }, { 22715, 10, -4 }, { 2551, 10, -4 }, { 14258, 10, -4 }, { -17336, 10, -4 }, { -22096, 10, -4 }, { -15887, 10, -4 }, { 6909, 10, -4 }, { 19533, 10, -4 }, { 7117, 10, -4 }, { -3356, 10, -4 }, { -15374, 10, -4 }, { -36002, 10, -4 }, { -28496, 10, -4 }, { -3297, 10, -3 }, { 48775, 10, -4 }, { 372, 10, -2 }, { 41688, 10, -4 }, { 949, 10, -3 }, { -2755, 10, -4 }, { -20018, 10, -4 }, { -775, 10, -3 }, { -7132, 10, -4 }, { 5365, 10, -4 }, { -23931, 10, -4 }, { -11341, 10, -4 }, { -10185, 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 "00510AC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1104646, 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 { 56226, 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 { "10622 236 18188194430362453195", "11607047 403 17977083984149825352", "11796584 16 18272934873793328989", "12969540 114 15647345099581951777", "13583140 156 17630302191299185248", "13631057 29 18340771532443413533", "14251751 18 18270668797244965355", "14790565 3 16373276653811089148", "15250474 111 18336260129161601139", "17909252 39 18190747616562347355", "20775438 99 17605831636689483939", "20775530 9 18129372869279806023", "21049683 118 14829370876340912579", "21796203 349 15841264952040280354", "21859007 373 13045933608610895126", "23559900 14 17769942268661124134", "2838139 119 11530478969704037951", "4015057 19 17386301925670449548", "437795 51 17202476887430770864", "439807 62 18334289908105786399", "463206 1 18194680591499828163", "633830 44 16879077329898962089", "66674814 147 17968087612523754011", "7970288 3 18195520622857790591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59978, 10, -2 }, { 1328, 10, -2 }, { 418, 10, -2 }, { 273, 10, -2 }, { 1103, 10, -2 }, { 345, 10, -2 }, { 119, 10, -2 }, { 1386, 10, -2 }, { -542, 10, -2 }, { 786, 10, -2 }, { -92, 10, -2 }, { -202, 10, -2 }, { -86, 10, -2 }, { -315, 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 { 1248767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3451, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 16, 29, 24, 7, 12, 19, 30, 27, 9, 10, 22, 6, 15, 28, 11, 25, 20, 8, 26, 5, 23, 14, 4, 21, 18, 17, 13, 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 { "21", "1 -0.68", "12 -0.29", "13 -0.14", "14 0.42", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.14", "24 0.28", "25 0.28", "3 -0.36", "42 0.15", "45 0.4", "46 0.15", "47 0.15", "6 0.12", "8 0.28", "9 -0.25" } }, { 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 { 106, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "3 20 21 26 hydrophobe", "3 20 22 23 hydrophobe", "3 27 28 29 hydrophobe", "3 4 10 11 hydrophobe", "6 13 15 16 17 18 19 rings", "7 4 5 6 7 8 9 12 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }