PC-Compounds ::= { { id { id cid 190851 }, 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 }, element { f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 29, 13, 16, 15, 19, 15, 7, 8, 14, 9, 10, 30, 11, 12, 31, 13, 15, 32, 11, 33, 34, 35, 36, 13, 37, 38, 39, 40, 41, 42, 17, 18, 43, 20, 22, 21, 23, 44, 45, 46, 24, 47, 25, 48, 26, 49, 27, 50, 28, 51, 29, 52, 28, 53, 29, 54 }, order { single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 13, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 9, below 39, parity counterclockwise, 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 }, conformers { { x { { 43748, 10, -4 }, { 36439, 10, -4 }, { -1105, 10, -4 }, { -3576, 10, -3 }, { -25826, 10, -4 }, { -39633, 10, -4 }, { -32527, 10, -4 }, { -30092, 10, -4 }, { -21524, 10, -4 }, { -26459, 10, -4 }, { -24677, 10, -4 }, { -19205, 10, -4 }, { -1225, 10, -3 }, { -52589, 10, -4 }, { -27875, 10, -4 }, { 9395, 10, -4 }, { 18659, 10, -4 }, { 1669, 10, -3 }, { -42238, 10, -4 }, { 25139, 10, -4 }, { 22549, 10, -4 }, { 20396, 10, -4 }, { 17316, 10, -4 }, { 33664, 10, -4 }, { 29261, 10, -4 }, { 28922, 10, -4 }, { 24027, 10, -4 }, { 35556, 10, -4 }, { 29999, 10, -4 }, { -39275, 10, -4 }, { -34711, 10, -4 }, { -15542, 10, -4 }, { -33362, 10, -4 }, { -17024, 10, -4 }, { -14252, 10, -4 }, { -30585, 10, -4 }, { -11767, 10, -4 }, { -23931, 10, -4 }, { -8343, 10, -4 }, { -52035, 10, -4 }, { -57397, 10, -4 }, { -59254, 10, -4 }, { 4943, 10, -4 }, { -348, 10, -2 }, { -48195, 10, -4 }, { -48909, 10, -4 }, { 23711, 10, -4 }, { 22006, 10, -4 }, { 15421, 10, -4 }, { 12837, 10, -4 }, { 38821, 10, -4 }, { 33901, 10, -4 }, { 30418, 10, -4 }, { 24623, 10, -4 } }, y { { 44059, 10, -4 }, { -49175, 10, -4 }, { 102, 10, -4 }, { -2006, 10, -4 }, { 18008, 10, -4 }, { 2335, 10, -4 }, { -8273, 10, -4 }, { 5754, 10, -4 }, { -1525, 10, -4 }, { -17099, 10, -4 }, { -7722, 10, -4 }, { 14488, 10, -4 }, { 7788, 10, -4 }, { -2024, 10, -4 }, { 6067, 10, -4 }, { 83, 10, -4 }, { 11952, 10, -4 }, { -13187, 10, -4 }, { 4384, 10, -4 }, { 17168, 10, -4 }, { -17947, 10, -4 }, { 17255, 10, -4 }, { -20244, 10, -4 }, { 28083, 10, -4 }, { -30172, 10, -4 }, { 28168, 10, -4 }, { -32468, 10, -4 }, { 33582, 10, -4 }, { -37433, 10, -4 }, { -14126, 10, -4 }, { 11443, 10, -4 }, { -9434, 10, -4 }, { -25179, 10, -4 }, { -21768, 10, -4 }, { -7187, 10, -4 }, { -11442, 10, -4 }, { 17267, 10, -4 }, { 23788, 10, -4 }, { 16036, 10, -4 }, { -10673, 10, -4 }, { 6169, 10, -4 }, { -4586, 10, -4 }, { 797, 10, -4 }, { 8445, 10, -4 }, { -3126, 10, -4 }, { 12283, 10, -4 }, { 13016, 10, -4 }, { -12427, 10, -4 }, { 13129, 10, -4 }, { -16536, 10, -4 }, { 32308, 10, -4 }, { -34047, 10, -4 }, { 32437, 10, -4 }, { -38115, 10, -4 } }, z { { -3972, 10, -4 }, { 1535, 10, -4 }, { -6791, 10, -4 }, { 24775, 10, -4 }, { 18808, 10, -4 }, { -10078, 10, -4 }, { -2687, 10, -4 }, { -2076, 10, -3 }, { 5856, 10, -4 }, { -13662, 10, -4 }, { -25601, 10, -4 }, { -14197, 10, -4 }, { -2199, 10, -4 }, { -15227, 10, -4 }, { 17165, 10, -4 }, { 2741, 10, -4 }, { 934, 10, -4 }, { 2417, 10, -4 }, { 35821, 10, -4 }, { 11975, 10, -4 }, { 14009, 10, -4 }, { -11715, 10, -4 }, { -9465, 10, -4 }, { 10307, 10, -4 }, { 13708, 10, -4 }, { -13381, 10, -4 }, { -9765, 10, -4 }, { -2371, 10, -4 }, { 1821, 10, -4 }, { 3665, 10, -4 }, { -28911, 10, -4 }, { 10581, 10, -4 }, { -16371, 10, -4 }, { -10664, 10, -4 }, { -28895, 10, -4 }, { -34056, 10, -4 }, { -21763, 10, -4 }, { -10759, 10, -4 }, { 3895, 10, -4 }, { -21916, 10, -4 }, { -20687, 10, -4 }, { -6918, 10, -4 }, { 12782, 10, -4 }, { 42741, 10, -4 }, { 41077, 10, -4 }, { 32239, 10, -4 }, { 21905, 10, -4 }, { 23343, 10, -4 }, { -20438, 10, -4 }, { -18635, 10, -4 }, { 1888, 10, -3 }, { 2273, 10, -3 }, { -23254, 10, -4 }, { -19023, 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 "0002E98300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 79735, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "10369192 42 17534655846808620460", "11477941 20 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17822297855801467417", "25147074 1 17918278627867690785", "27425 322 17769684171065330817", "312423 11 17918279740259010511", "3380486 145 17622161265583785911", "376196 1 17101102975769383285", "469060 322 17609780064923440307", "59554788 248 17460883044622123588", "59755656 520 17980219778849287512", "6049 1 17531260413215047185", "633830 44 17985851412707966228", "6691757 9 17980474883212409928", "70251023 43 18264480694638611443", "7615 1 17917990547210147385", "81228 2 17256804491392996752", "9981440 41 17898828378604729573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55967, 10, -2 }, { 884, 10, -2 }, { 485, 10, -2 }, { 254, 10, -2 }, { 488, 10, -2 }, { 217, 10, -2 }, { 159, 10, -2 }, { -163, 10, -2 }, { 67, 10, -2 }, { -1112, 10, -2 }, { -29, 10, -2 }, { 399, 10, -2 }, { -37, 10, -2 }, { -145, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1214687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3082, 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, 35, 26, 12, 40, 32, 16, 39, 36, 31, 34, 22, 20, 33, 38, 37, 27, 23, 3, 25, 24, 28, 19, 30, 10, 9, 15, 17, 14, 29, 18, 6, 21, 13, 8, 5, 7, 11, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.19", "13 0.28", "14 0.27", "15 0.66", "16 0.57", "17 -0.14", "18 -0.14", "19 0.28", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "29 0.19", "3 -0.56", "4 -0.43", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 0.27", "8 0.27", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "6 17 20 22 24 26 28 rings", "6 18 21 23 25 27 29 rings", "8 6 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }