PC-Compounds ::= { { id { id cid 16004692 }, 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 }, element { br, br, s, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 30, 30, 31, 31 }, aid2 { 28, 32, 5, 6, 8, 9, 19, 23, 27, 29, 14, 37, 16, 38, 16, 26, 19, 26, 29, 30, 29, 31, 17, 33, 34, 16, 18, 19, 20, 35, 36, 21, 22, 39, 40, 41, 24, 42, 25, 43, 27, 44, 45, 28, 46, 28, 47, 48, 49, 50, 32, 51, 32, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -649, 10, -4 }, { -88883, 10, -4 }, { 5202, 10, -3 }, { -8684, 10, -4 }, { 61345, 10, -4 }, { 54298, 10, -4 }, { -36264, 10, -4 }, { 50739, 10, -4 }, { 36211, 10, -4 }, { 29011, 10, -4 }, { 6649, 10, -4 }, { -542, 10, -2 }, { -53296, 10, -4 }, { 50721, 10, -4 }, { 13213, 10, -4 }, { 25679, 10, -4 }, { 49414, 10, -4 }, { 994, 10, -3 }, { 4003, 10, -4 }, { 49502, 10, -4 }, { 11982, 10, -4 }, { 4741, 10, -4 }, { -17555, 10, -4 }, { 8828, 10, -4 }, { 1587, 10, -4 }, { 19163, 10, -4 }, { -31066, 10, -4 }, { 363, 10, -3 }, { -4841, 10, -3 }, { -66155, 10, -4 }, { -65277, 10, -4 }, { -72237, 10, -4 }, { 60039, 10, -4 }, { 4233, 10, -3 }, { 40118, 10, -4 }, { 57615, 10, -4 }, { 44261, 10, -4 }, { 33638, 10, -4 }, { 41172, 10, -4 }, { 5884, 10, -3 }, { 48542, 10, -4 }, { 16035, 10, -4 }, { 3086, 10, -4 }, { -18779, 10, -4 }, { -13644, 10, -4 }, { 10495, 10, -4 }, { -2457, 10, -4 }, { 21567, 10, -4 }, { -29785, 10, -4 }, { -37855, 10, -4 }, { -70762, 10, -4 }, { -69157, 10, -4 } }, y { { -5007, 10, -3 }, { -14674, 10, -4 }, { 823, 10, -3 }, { 14171, 10, -4 }, { 689, 10, -4 }, { 22369, 10, -4 }, { 12493, 10, -4 }, { 449, 10, -4 }, { 5826, 10, -4 }, { 27235, 10, -4 }, { 31339, 10, -4 }, { 575, 10, -3 }, { 1149, 10, -4 }, { -14339, 10, -4 }, { 9132, 10, -4 }, { 14252, 10, -4 }, { -19434, 10, -4 }, { -485, 10, -3 }, { 18231, 10, -4 }, { -34632, 10, -4 }, { -13873, 10, -4 }, { -9308, 10, -4 }, { 24172, 10, -4 }, { -27351, 10, -4 }, { -22787, 10, -4 }, { 35105, 10, -4 }, { 17872, 10, -4 }, { -31808, 10, -4 }, { 6201, 10, -4 }, { -494, 10, -4 }, { -4954, 10, -4 }, { -609, 10, -3 }, { -18028, 10, -4 }, { -18035, 10, -4 }, { -15657, 10, -4 }, { -15448, 10, -4 }, { 483, 10, -3 }, { -3802, 10, -4 }, { -38906, 10, -4 }, { -38717, 10, -4 }, { -3785, 10, -3 }, { -10562, 10, -4 }, { -2405, 10, -4 }, { 31974, 10, -4 }, { 28555, 10, -4 }, { -3425, 10, -3 }, { -26098, 10, -4 }, { 45579, 10, -4 }, { 9798, 10, -4 }, { 25498, 10, -4 }, { -82, 10, -3 }, { -9004, 10, -4 } }, z { { -11447, 10, -4 }, { 2919, 10, -4 }, { -5475, 10, -4 }, { 4085, 10, -4 }, { -1366, 10, -3 }, { -3136, 10, -4 }, { -371, 10, -4 }, { 9853, 10, -4 }, { -11958, 10, -4 }, { -5348, 10, -4 }, { 2641, 10, -4 }, { 12541, 10, -4 }, { -11097, 10, -4 }, { 10069, 10, -4 }, { -3931, 10, -4 }, { -6892, 10, -4 }, { 24369, 10, -4 }, { -5706, 10, -4 }, { 851, 10, -4 }, { 25233, 10, -4 }, { 4735, 10, -4 }, { -17858, 10, -4 }, { 8942, 10, -4 }, { 3023, 10, -4 }, { -1957, 10, -3 }, { -612, 10, -4 }, { 11729, 10, -4 }, { -913, 10, -3 }, { 392, 10, -4 }, { 12923, 10, -4 }, { -9989, 10, -4 }, { 1874, 10, -4 }, { 5658, 10, -4 }, { 4094, 10, -4 }, { 28802, 10, -4 }, { 30465, 10, -4 }, { 16531, 10, -4 }, { -14435, 10, -4 }, { 1956, 10, -3 }, { 21243, 10, -4 }, { 35649, 10, -4 }, { 14267, 10, -4 }, { -26097, 10, -4 }, { 1325, 10, -4 }, { 182, 10, -2 }, { 11256, 10, -4 }, { -29101, 10, -4 }, { 731, 10, -4 }, { 19047, 10, -4 }, { 15724, 10, -4 }, { 22747, 10, -4 }, { -19285, 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 "00F4365400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902162, 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 { 55828, 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 { "1100329 8 18271242849483001324", "11421498 54 17202781314601843849", "11719270 70 18341612603457832743", "11991303 11 18044387255364518327", "12128747 34 17458349675416554139", "12839892 36 18197490732375850184", "13692114 37 17987514973790209703", "13782708 43 17530962441432684395", "15131766 46 15867469737979149988", "16728300 4 18043794404039036898", "20028762 73 18131638884638169175", "20771845 140 17489587866224425207", "21344244 181 17702965689469361702", "21583282 1 17678756754424510548", "22956985 138 17979638931530228414", "3178227 256 18411704322181860981", "4098825 35 17968371257276295037", "439807 62 18259984882356440211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62092, 10, -2 }, { 1838, 10, -2 }, { 481, 10, -2 }, { 177, 10, -2 }, { 3499, 10, -2 }, { 354, 10, -2 }, { 6, 10, -1 }, { 333, 10, -2 }, { 538, 10, -2 }, { -436, 10, -2 }, { -27, 10, -2 }, { -194, 10, -2 }, { 153, 10, -2 }, { -324, 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 { 1268956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3676, 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, 109, 119, 117, 34, 52, 58, 28, 21, 57, 93, 60, 61, 17, 77, 86, 72, 63, 88, 118, 98, 54, 22, 3, 48, 35, 90, 74, 112, 105, 18, 26, 56, 78, 87, 10, 85, 9, 100, 15, 70, 97, 51, 7, 101, 32, 62, 4, 94, 16, 81, 92, 46, 38, 96, 66, 33, 110, 42, 40, 83, 91, 121, 102, 104, 80, 106, 122, 43, 113, 84, 37, 114, 8, 89, 50, 5, 20, 75, 65, 99, 12, 30, 23, 49, 76, 19, 31, 108, 41, 14, 45, 82, 2, 27, 25, 39, 115, 11, 29, 79, 69, 116, 53, 36, 73, 24, 44, 68, 67, 107, 6, 103, 95, 64, 13, 55, 120, 111, 47, 71, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.11", "10 -0.62", "11 -0.62", "12 -0.62", "13 -0.62", "14 0.36", "16 0.51", "19 0.39", "2 -0.11", "21 -0.15", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 0.47", "27 0.28", "28 0.11", "29 0.7", "3 1.58", "30 0.16", "31 0.16", "32 0.11", "37 0.42", "38 0.42", "4 -0.36", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "51 0.15", "52 0.15", "6 -0.65", "7 -0.36", "8 -0.91", "9 -0.76" } }, { 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 { 11, 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 hydrophobe", "1 12 acceptor", "1 2 hydrophobe", "1 20 hydrophobe", "1 8 donor", "1 9 donor", "3 10 11 26 cation", "3 12 13 29 cation", "6 10 11 15 16 19 26 rings", "6 12 13 29 30 31 32 rings", "6 18 21 22 24 25 28 rings" } } }, count { heavy-atom 32, 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 3 } } }