PC-Compounds ::= { { id { id cid 11977753 }, 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 }, element { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 7, 10, 11, 8, 11, 20, 12, 16, 30, 32, 29, 8, 9, 16, 12, 15, 17, 18, 23, 14, 25, 26, 29, 21, 22, 19, 37, 38, 21, 39, 22, 40, 24, 27, 41, 42, 43, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 53, 28, 30, 31, 54, 55, 32, 33, 34, 35, 56, 36, 57, 36, 58, 59 }, order { double, single, single, single, single, single, single, double, single, double, single, triple, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 45552, 10, -4 }, { 29362, 10, -4 }, { 51186, 10, -4 }, { 39358, 10, -4 }, { -38243, 10, -4 }, { -38259, 10, -4 }, { 30294, 10, -4 }, { 4382, 10, -3 }, { 20793, 10, -4 }, { 18267, 10, -4 }, { 424, 10, -2 }, { 26115, 10, -4 }, { -15478, 10, -4 }, { -3755, 10, -4 }, { 6734, 10, -4 }, { 48073, 10, -4 }, { 9514, 10, -4 }, { 15881, 10, -4 }, { -1813, 10, -4 }, { 6547, 10, -3 }, { -1454, 10, -4 }, { 4913, 10, -4 }, { 17335, 10, -4 }, { 3501, 10, -4 }, { -17031, 10, -4 }, { -14781, 10, -4 }, { -16141, 10, -4 }, { -21662, 10, -4 }, { -28417, 10, -4 }, { -24772, 10, -4 }, { -35574, 10, -4 }, { -436, 10, -2 }, { -41501, 10, -4 }, { -57419, 10, -4 }, { -55349, 10, -4 }, { -63315, 10, -4 }, { 2598, 10, -4 }, { 58493, 10, -4 }, { 11402, 10, -4 }, { 22292, 10, -4 }, { 68135, 10, -4 }, { 70397, 10, -4 }, { 68765, 10, -4 }, { -7993, 10, -4 }, { 3555, 10, -4 }, { 21274, 10, -4 }, { -267, 10, -3 }, { -25887, 10, -4 }, { -18317, 10, -4 }, { -8364, 10, -4 }, { -23221, 10, -4 }, { -5525, 10, -4 }, { -15102, 10, -4 }, { -1549, 10, -3 }, { -21387, 10, -4 }, { -35362, 10, -4 }, { -6388, 10, -3 }, { -59892, 10, -4 }, { -7413, 10, -3 } }, y { { -24504, 10, -4 }, { -7956, 10, -4 }, { -1982, 10, -4 }, { 31705, 10, -4 }, { 30085, 10, -4 }, { -28067, 10, -4 }, { 5989, 10, -4 }, { 926, 10, -3 }, { 16142, 10, -4 }, { -16311, 10, -4 }, { -13021, 10, -4 }, { 28978, 10, -4 }, { -41723, 10, -4 }, { -3289, 10, -3 }, { 14833, 10, -4 }, { 21964, 10, -4 }, { -13496, 10, -4 }, { -27513, 10, -4 }, { 25528, 10, -4 }, { -2086, 10, -4 }, { -21753, 10, -4 }, { -35771, 10, -4 }, { 39438, 10, -4 }, { 37815, 10, -4 }, { -5394, 10, -3 }, { -47783, 10, -4 }, { 23812, 10, -4 }, { 14676, 10, -4 }, { -34159, 10, -4 }, { 3121, 10, -3 }, { 13189, 10, -4 }, { 21207, 10, -4 }, { 4023, 10, -4 }, { 19732, 10, -4 }, { 275, 10, -3 }, { 10619, 10, -4 }, { 5484, 10, -4 }, { 2489, 10, -3 }, { -5428, 10, -4 }, { -29859, 10, -4 }, { 5122, 10, -4 }, { 568, 10, -4 }, { -1205, 10, -3 }, { -19352, 10, -4 }, { -44256, 10, -4 }, { 49305, 10, -4 }, { 46551, 10, -4 }, { -59902, 10, -4 }, { -50738, 10, -4 }, { -60631, 10, -4 }, { -54523, 10, -4 }, { -53496, 10, -4 }, { -40057, 10, -4 }, { 8736, 10, -4 }, { 384, 10, -2 }, { -2196, 10, -4 }, { 25777, 10, -4 }, { -435, 10, -3 }, { 9693, 10, -4 } }, z { { 9649, 10, -4 }, { 343, 10, -3 }, { 5459, 10, -4 }, { -4393, 10, -4 }, { -9166, 10, -4 }, { -4728, 10, -4 }, { 825, 10, -4 }, { 161, 10, -3 }, { -1372, 10, -4 }, { 937, 10, -4 }, { 6805, 10, -4 }, { -4321, 10, -4 }, { -6655, 10, -4 }, { -4016, 10, -4 }, { -239, 10, -4 }, { -1104, 10, -4 }, { -9626, 10, -4 }, { 8994, 10, -4 }, { -2838, 10, -4 }, { 7376, 10, -4 }, { -12091, 10, -4 }, { 6527, 10, -4 }, { -6979, 10, -4 }, { -6377, 10, -4 }, { 2987, 10, -4 }, { -2101, 10, -3 }, { -1831, 10, -4 }, { 701, 10, -3 }, { -5609, 10, -4 }, { -9632, 10, -4 }, { 7807, 10, -4 }, { -576, 10, -4 }, { 16655, 10, -4 }, { 225, 10, -4 }, { 17245, 10, -4 }, { 9021, 10, -4 }, { 3275, 10, -4 }, { -804, 10, -4 }, { -16649, 10, -4 }, { 17447, 10, -4 }, { 15159, 10, -4 }, { -2021, 10, -4 }, { 10443, 10, -4 }, { -2043, 10, -3 }, { 1314, 10, -3 }, { -9382, 10, -4 }, { -8283, 10, -4 }, { 434, 10, -4 }, { 13401, 10, -4 }, { 2437, 10, -4 }, { -22929, 10, -4 }, { -22392, 10, -4 }, { -28781, 10, -4 }, { 13712, 10, -4 }, { -17026, 10, -4 }, { 23133, 10, -4 }, { -6115, 10, -4 }, { 24088, 10, -4 }, { 9415, 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 "00B6C41900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1552522, 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 { 55979, 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 { "10190206 1 17253164523743203516", "10653451 467 17768519496647667314", "10675989 125 17113252802588967989", "10838868 158 17182514896877408554", "10864689 126 18122633751268056612", "1100329 8 18411134757925926396", "11227688 84 17404294101707776670", "11297010 23 18044358462917356645", "11513181 2 18059864995040220439", "12156800 1 17908457931473421781", "12202916 173 16533381893639254583", "12440605 4 17976835494843493528", "12788726 201 17402897111954956352", "13402501 40 18188495679093956921", "1361 2 18338795594785939321", "14028597 1 17320387479364373264", "140371 6 17615400794392832792", "14117953 113 18267868285441923629", "14866123 147 18410567401600102362", "15264996 74 18058722658192957455", "15297060 5 17917994970721072682", "15320467 1 18409728422382215247", "15351339 4 17327437629194079131", "15483637 11 18192995048199353683", "15927050 60 18266466601638541924", "16112460 7 18342741806194467611", "16728300 4 17390489815210530010", "17138139 8 17701227426548141429", "20028762 73 18200306602713086231", "20764821 26 18409161134717417333", "21133410 38 18059867147662652207", "21133410 90 17346316076486273985", "21197605 99 18336837484556425563", "21583282 1 17677631906705339196", "22113638 7 18409449171961141657", "22223350 30 18128527344384268752", "23536364 44 15020241280460354173", "23559900 14 17472411054661461693", "255183 313 17910923917560421082", "338550 245 18262805184371983540", "3388396 114 17261027148240014501", "394071 54 18124894365257005873", "4403749 210 18335688409080510352", "4461854 278 18341625776260147627", "45266715 3 14297347839819501950", "463206 1 18339364179346485065", "5309563 4 17977951181249247893", "653340 110 17909823580818733144", "86090 222 18128550262028871678", "9896288 288 17622722017331707144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71009, 10, -2 }, { 1193, 10, -2 }, { 736, 10, -2 }, { 123, 10, -2 }, { 73, 10, -2 }, { 7, 10, 0 }, { -4, 10, -2 }, { -604, 10, -2 }, { 465, 10, -2 }, { 319, 10, -2 }, { -266, 10, -2 }, { 92, 10, -2 }, { 63, 10, -2 }, { -169, 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 { 1608901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 5, 4, 16, 11, 20, 14, 18, 6, 10, 13, 3, 15, 2, 7, 9, 21, 19, 17, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.12", "11 0.69", "12 0.31", "13 0.34", "14 -0.14", "15 -0.15", "16 0.16", "17 -0.15", "18 -0.15", "2 -0.29", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "28 -0.15", "29 0.36", "3 -0.48", "30 0.16", "32 0.31", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.56", "7 0.12", "8 0.12" } }, { 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 { 3, 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 { "11", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 13 25 26 hydrophobe", "5 2 3 7 8 11 rings", "6 10 14 17 18 21 22 rings", "6 31 32 33 34 35 36 rings", "6 4 7 8 9 12 16 rings", "6 5 27 28 30 31 32 rings", "6 9 12 15 19 23 24 rings" } } }, count { heavy-atom 36, 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 } } }