PC-Compounds ::= { { id { id cid 70581588 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 23, 23 }, aid2 { 13, 15, 12, 30, 14, 31, 16, 33, 13, 17, 18, 18, 19, 17, 21, 20, 21, 21, 22, 34, 20, 37, 38, 23, 41, 42, 13, 14, 24, 25, 15, 26, 16, 27, 28, 29, 19, 32, 20, 23, 35, 36, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 27, 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 }, conformers { { x { { -26859, 10, -4 }, { -15196, 10, -4 }, { -36233, 10, -4 }, { -53103, 10, -4 }, { -7331, 10, -4 }, { -4199, 10, -4 }, { 15769, 10, -4 }, { 31208, 10, -4 }, { 38942, 10, -4 }, { 2371, 10, -3 }, { 49528, 10, -4 }, { -18361, 10, -4 }, { -14631, 10, -4 }, { -33379, 10, -4 }, { -37584, 10, -4 }, { -506, 10, -2 }, { 6191, 10, -4 }, { -13138, 10, -4 }, { 7924, 10, -4 }, { 2102, 10, -3 }, { 27998, 10, -4 }, { 37331, 10, -4 }, { 50993, 10, -4 }, { -12982, 10, -4 }, { -7941, 10, -4 }, { -38524, 10, -4 }, { -38031, 10, -4 }, { -49983, 10, -4 }, { -58965, 10, -4 }, { -5557, 10, -4 }, { -32927, 10, -4 }, { -23855, 10, -4 }, { -61487, 10, -4 }, { 48176, 10, -4 }, { 313, 10, -2 }, { 32089, 10, -4 }, { 16125, 10, -4 }, { 33311, 10, -4 }, { 5637, 10, -3 }, { 57084, 10, -4 }, { 44167, 10, -4 }, { 5871, 10, -3 } }, y { { 5423, 10, -4 }, { 26763, 10, -4 }, { -1842, 10, -4 }, { 574, 10, -3 }, { -6291, 10, -4 }, { -28298, 10, -4 }, { 1217, 10, -4 }, { -17606, 10, -4 }, { 4457, 10, -4 }, { -4028, 10, -3 }, { 39809, 10, -4 }, { 12858, 10, -4 }, { 6914, 10, -4 }, { 10945, 10, -4 }, { 1151, 10, -3 }, { 444, 10, -3 }, { -8162, 10, -4 }, { -18671, 10, -4 }, { -21871, 10, -4 }, { -26525, 10, -4 }, { -4483, 10, -4 }, { 18609, 10, -4 }, { 25343, 10, -4 }, { 8149, 10, -4 }, { 13388, 10, -4 }, { 18562, 10, -4 }, { 21931, 10, -4 }, { -6271, 10, -4 }, { 8805, 10, -4 }, { 27554, 10, -4 }, { -1863, 10, -4 }, { -20102, 10, -4 }, { 1171, 10, -4 }, { 304, 10, -4 }, { 22362, 10, -4 }, { 21117, 10, -4 }, { -46958, 10, -4 }, { -43412, 10, -4 }, { 22863, 10, -4 }, { 21755, 10, -4 }, { 43286, 10, -4 }, { 44188, 10, -4 } }, z { { 10035, 10, -4 }, { -1127, 10, -3 }, { -17495, 10, -4 }, { 1989, 10, -3 }, { 1398, 10, -4 }, { -286, 10, -4 }, { 1445, 10, -4 }, { -277, 10, -4 }, { 1178, 10, -4 }, { -1776, 10, -4 }, { 3113, 10, -4 }, { -11097, 10, -4 }, { 2543, 10, -4 }, { -11962, 10, -4 }, { 2663, 10, -4 }, { 5989, 10, -4 }, { 966, 10, -4 }, { 617, 10, -4 }, { -8, 10, -3 }, { -709, 10, -4 }, { 758, 10, -4 }, { 2255, 10, -4 }, { 2102, 10, -4 }, { -19395, 10, -4 }, { 833, 10, -3 }, { -17902, 10, -4 }, { 6081, 10, -4 }, { 3819, 10, -4 }, { 449, 10, -4 }, { -10251, 10, -4 }, { -2664, 10, -3 }, { 761, 10, -4 }, { 21731, 10, -4 }, { 703, 10, -4 }, { -611, 10, -3 }, { 11562, 10, -4 }, { -21, 10, -2 }, { -2215, 10, -4 }, { -7124, 10, -4 }, { 10477, 10, -4 }, { -4828, 10, -4 }, { 2496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434FD5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526754, 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 { 86414, 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 { "10165383 225 18340494460214986880", "10411042 1 17691128137085047402", "10493431 412 18339647857367073081", "10871710 139 18050564350713223942", "11135609 187 18267287906754321365", "12390115 104 18196949978950915376", "12403259 226 17828204298552493478", "12403259 415 18188210905460718677", "12403260 363 18193535823241737986", "13134695 92 17904755579855525942", "13140716 1 18408322207440759418", "13583140 156 17023728048930361530", "13955234 65 18337958883316722362", "14251764 75 18269000949981007304", "14787075 74 18202002161929171929", "14790565 3 18267309913602392920", "15081414 286 18125723388286876430", "15342168 16 18413675712001939561", "17834072 32 18266739267742647912", "18186145 218 18129093420783743526", "18785283 64 18337108973913637682", "19930381 70 18409726240217510725", "204376 136 18410290345674916080", "21623110 236 18338514256910760413", "221490 88 18047755892693735343", "22182313 1 17895474722384918693", "23227448 37 18265330792988602092", "23557571 272 17241620429155594989", "23559900 14 18046901580991416243", "283562 15 17979066416578981298", "350125 39 18337117752557693710", "458136 41 18413388726460550546", "474 4 18413665807859836152", "621550 34 18334017163968822253", "6327066 14 18262788705157826316", "633830 44 18130512937555212253", "7808743 9 18048875488464482272", "9981440 41 18265039405433074962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41498, 10, -2 }, { 1008, 10, -2 }, { 403, 10, -2 }, { 107, 10, -2 }, { 13, 10, -2 }, { 95, 10, -2 }, { -3, 10, -2 }, { -905, 10, -2 }, { 232, 10, -2 }, { -643, 10, -2 }, { -25, 10, -2 }, { 174, 10, -2 }, { -38, 10, -2 }, { 58, 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 { 883041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2277, 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, 16, 104, 60, 72, 111, 78, 66, 65, 68, 50, 82, 36, 77, 113, 101, 96, 45, 39, 107, 10, 11, 49, 67, 98, 26, 17, 51, 85, 53, 99, 88, 33, 115, 8, 112, 3, 64, 40, 7, 117, 9, 35, 105, 34, 58, 63, 6, 94, 102, 15, 91, 41, 5, 13, 2, 21, 118, 76, 84, 46, 110, 43, 74, 24, 108, 87, 80, 20, 100, 19, 92, 47, 106, 114, 32, 97, 61, 30, 31, 55, 116, 90, 54, 103, 57, 23, 62, 93, 79, 38, 4, 27, 14, 81, 28, 22, 18, 83, 59, 70, 73, 69, 12, 71, 95, 25, 119, 48, 86, 29, 37, 52, 75, 89, 109, 42, 44, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 -0.9", "11 -0.99", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.72", "22 0.37", "23 0.27", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "37 0.4", "38 0.4", "4 -0.68", "41 0.36", "42 0.36", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.87" } }, { 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 { 6, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 donor", "3 5 6 18 cation", "4 7 8 9 21 cation", "5 1 12 13 14 15 rings", "5 5 6 17 18 19 rings", "6 7 8 17 19 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }