PC-Compounds ::= { { id { id cid 69608731 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 16, 36, 16, 17, 16, 38, 39, 17, 18, 17, 19, 7, 8, 9, 23, 12, 24, 25, 10, 11, 26, 27, 28, 14, 29, 15, 30, 31, 32, 33, 14, 15, 34, 35, 20, 21, 20, 22, 37, 40, 41, 42, 43, 44, 45 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 23, parity any, type tetrahedral }, planar { left 2, ltop -1, lbottom 17, right 16, rtop 1, rbottom 3, parity any, type planar } }, 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 }, conformers { { x { { 2679, 10, -4 }, { -13013, 10, -4 }, { -19458, 10, -4 }, { -31832, 10, -4 }, { -32549, 10, -4 }, { 53025, 10, -4 }, { 52707, 10, -4 }, { 39653, 10, -4 }, { 57964, 10, -4 }, { 28476, 10, -4 }, { 38551, 10, -4 }, { 48868, 10, -4 }, { 15094, 10, -4 }, { 16197, 10, -4 }, { 26272, 10, -4 }, { -10208, 10, -4 }, { -26441, 10, -4 }, { -44738, 10, -4 }, { -45433, 10, -4 }, { -52112, 10, -4 }, { -51114, 10, -4 }, { -52588, 10, -4 }, { 60443, 10, -4 }, { 62654, 10, -4 }, { 45788, 10, -4 }, { 51511, 10, -4 }, { 58337, 10, -4 }, { 68067, 10, -4 }, { 29132, 10, -4 }, { 47165, 10, -4 }, { 55529, 10, -4 }, { 49648, 10, -4 }, { 38572, 10, -4 }, { 783, 10, -3 }, { 25545, 10, -4 }, { 357, 10, -3 }, { -62469, 10, -4 }, { -29439, 10, -4 }, { -16536, 10, -4 }, { -54497, 10, -4 }, { -44047, 10, -4 }, { -59684, 10, -4 }, { -61219, 10, -4 }, { -46017, 10, -4 }, { -56021, 10, -4 } }, y { { 19847, 10, -4 }, { 2489, 10, -4 }, { 24566, 10, -4 }, { -6614, 10, -4 }, { 35, 10, -4 }, { -5921, 10, -4 }, { -21055, 10, -4 }, { 922, 10, -4 }, { -3501, 10, -4 }, { -3012, 10, -4 }, { 11143, 10, -4 }, { -24253, 10, -4 }, { 13491, 10, -4 }, { 3272, 10, -4 }, { 17428, 10, -4 }, { 14794, 10, -4 }, { -1555, 10, -4 }, { -104, 10, -2 }, { -3953, 10, -4 }, { -9294, 10, -4 }, { -1606, 10, -3 }, { -2368, 10, -4 }, { -1407, 10, -4 }, { -25273, 10, -4 }, { -26231, 10, -4 }, { -8271, 10, -4 }, { 7214, 10, -4 }, { -7531, 10, -4 }, { -10897, 10, -4 }, { 14316, 10, -4 }, { -19183, 10, -4 }, { -35028, 10, -4 }, { -21278, 10, -4 }, { 18, 10, -3 }, { 25371, 10, -4 }, { 28975, 10, -4 }, { -12415, 10, -4 }, { 22782, 10, -4 }, { 33939, 10, -4 }, { -26304, 10, -4 }, { -16302, 10, -4 }, { -9948, 10, -4 }, { 426, 10, -3 }, { 1981, 10, -4 }, { -12093, 10, -4 } }, z { { 4833, 10, -4 }, { 233, 10, -4 }, { 6913, 10, -4 }, { 1074, 10, -3 }, { -12412, 10, -4 }, { -3654, 10, -4 }, { -693, 10, -4 }, { -1393, 10, -4 }, { -17969, 10, -4 }, { -8753, 10, -4 }, { 8035, 10, -4 }, { 13703, 10, -4 }, { 2746, 10, -4 }, { -6683, 10, -4 }, { 10105, 10, -4 }, { 3679, 10, -4 }, { -516, 10, -4 }, { 9667, 10, -4 }, { -12775, 10, -4 }, { -1945, 10, -4 }, { 21911, 10, -4 }, { -25771, 10, -4 }, { 3078, 10, -4 }, { -2608, 10, -4 }, { -7446, 10, -4 }, { -25426, 10, -4 }, { -20233, 10, -4 }, { -19279, 10, -4 }, { -16198, 10, -4 }, { 1385, 10, -3 }, { 20757, 10, -4 }, { 15476, 10, -4 }, { 15905, 10, -4 }, { -12864, 10, -4 }, { 1749, 10, -3 }, { 9225, 10, -4 }, { -252, 10, -3 }, { 6747, 10, -4 }, { 9456, 10, -4 }, { 20055, 10, -4 }, { 30272, 10, -4 }, { 24913, 10, -4 }, { -24582, 10, -4 }, { -33374, 10, -4 }, { -2944, 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 "0426251B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679221, 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 { 45766, 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 { "10014705 185 9295283919895770265", "10319926 262 14333139571449172517", "10447042 23 18410569579132372622", "10670039 82 8213870348772968218", "10912923 1 16773799263601521225", "11796584 16 17676194771649993146", "12236239 1 13912590672630674487", "12403259 118 13254799057725793513", "12523318 42 14333122018619447799", "12616971 3 17560808761883141953", "12633257 1 17275108352938137364", "12760667 363 18343300340525960611", "12892183 10 14045747014631253549", "13544653 18 18271806851909424053", "13782708 43 18042404806774201491", "13914758 101 17846777383035823305", "13955234 65 18197781209773630800", "14251764 30 18115317794819398315", "14251764 75 10085910927914986426", "14341114 328 15913336826648891857", "14848178 5 18042678417454653786", "14849402 71 15912751921719375160", "15183329 4 16226040068203099222", "15188451 53 15769484409489457789", "15238133 3 14764362543132034322", "15537594 2 18411985788605781486", "15880784 105 17060618931795547379", "17857418 61 18060132137457219198", "17870717 6 17603864516493716815", "1813 80 18129961068945170245", "18222031 100 17917707994413059684", "19377110 9 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17895474705738182193", "7064713 232 15913330203767091151", "76465 3 18341888542416825728", "8863177 126 18264781036979821259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42784, 10, -2 }, { 1566, 10, -2 }, { 214, 10, -2 }, { 18, 10, -1 }, { 38, 10, -2 }, { 12, 10, -2 }, { -58, 10, -2 }, { 936, 10, -2 }, { -324, 10, -2 }, { -153, 10, -2 }, { 122, 10, -2 }, { 199, 10, -2 }, { 4, 10, -1 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 891824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 13, 3, 38, 14, 29, 27, 26, 39, 28, 25, 11, 33, 23, 41, 6, 31, 16, 15, 43, 8, 40, 45, 17, 32, 20, 7, 44, 19, 36, 30, 21, 12, 5, 18, 35, 10, 2, 37, 22, 24, 34, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.55", "10 -0.15", "11 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 0.55", "17 0.8", "18 0.17", "19 0.17", "2 -0.63", "20 -0.15", "21 0.14", "22 0.14", "29 0.15", "3 -0.85", "30 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.4", "39 0.4", "4 -0.62", "5 -0.62", "6 0.14", "8 -0.14" } }, { 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 { "9", "1 1 donor", "1 12 hydrophobe", "1 3 donor", "1 4 acceptor", "1 9 hydrophobe", "4 1 2 3 16 cation", "4 2 4 5 17 cation", "6 4 5 17 18 19 20 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 13 } } }