PC-Compounds ::= { { id { id cid 46883509 }, 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 }, element { cl, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 12, 7, 9, 12, 12, 18, 44, 6, 7, 10, 11, 8, 31, 32, 33, 34, 9, 35, 36, 37, 38, 13, 14, 39, 40, 41, 15, 42, 16, 43, 17, 45, 17, 46, 47, 19, 48, 49, 20, 21, 23, 50, 24, 51, 23, 24, 25, 52, 53, 26, 27, 28, 54, 29, 55, 30, 30, 56, 57 }, order { single, double, 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, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 11, parity any, 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, 55, 56, 57 }, conformers { { x { { 58237, 10, -4 }, { -24197, 10, -4 }, { -38153, 10, -4 }, { -20629, 10, -4 }, { -41086, 10, -4 }, { -48946, 10, -4 }, { -42707, 10, -4 }, { -44993, 10, -4 }, { -4579, 10, -3 }, { -26251, 10, -4 }, { -48004, 10, -4 }, { -27447, 10, -4 }, { -20814, 10, -4 }, { -18278, 10, -4 }, { -7402, 10, -4 }, { -4866, 10, -4 }, { 571, 10, -4 }, { -9326, 10, -4 }, { 3697, 10, -4 }, { 1036, 10, -3 }, { 9133, 10, -4 }, { 27897, 10, -4 }, { 2246, 10, -3 }, { 21233, 10, -4 }, { 40449, 10, -4 }, { 42985, 10, -4 }, { 50014, 10, -4 }, { 55087, 10, -4 }, { 62115, 10, -4 }, { 64653, 10, -4 }, { -48009, 10, -4 }, { -59675, 10, -4 }, { -37831, 10, -4 }, { -53326, 10, -4 }, { -34926, 10, -4 }, { -51754, 10, -4 }, { -42209, 10, -4 }, { -56183, 10, -4 }, { -58733, 10, -4 }, { -43927, 10, -4 }, { -46929, 10, -4 }, { -2656, 10, -3 }, { -22233, 10, -4 }, { -22992, 10, -4 }, { -319, 10, -3 }, { 1338, 10, -4 }, { 11008, 10, -4 }, { -9397, 10, -4 }, { -10678, 10, -4 }, { 6193, 10, -4 }, { 4063, 10, -4 }, { 27125, 10, -4 }, { 25226, 10, -4 }, { 35615, 10, -4 }, { 48614, 10, -4 }, { 69597, 10, -4 }, { 74136, 10, -4 } }, y { { -31148, 10, -4 }, { 27583, 10, -4 }, { 11201, 10, -4 }, { 20498, 10, -4 }, { -12992, 10, -4 }, { -14304, 10, -4 }, { 1784, 10, -4 }, { -3777, 10, -4 }, { 10318, 10, -4 }, { -17191, 10, -4 }, { -22245, 10, -4 }, { 20269, 10, -4 }, { -2175, 10, -3 }, { -16423, 10, -4 }, { -25541, 10, -4 }, { -20211, 10, -4 }, { -24772, 10, -4 }, { 29168, 10, -4 }, { 22667, 10, -4 }, { 265, 10, -2 }, { 12797, 10, -4 }, { 10592, 10, -4 }, { 20462, 10, -4 }, { 6759, 10, -4 }, { 4325, 10, -4 }, { -8858, 10, -4 }, { 11476, 10, -4 }, { -1489, 10, -3 }, { 5443, 10, -4 }, { -774, 10, -3 }, { -24377, 10, -4 }, { -13002, 10, -4 }, { 3465, 10, -4 }, { 4017, 10, -4 }, { -5355, 10, -4 }, { -4549, 10, -4 }, { 17536, 10, -4 }, { 12944, 10, -4 }, { -20088, 10, -4 }, { -21071, 10, -4 }, { -3279, 10, -3 }, { -23156, 10, -4 }, { -12881, 10, -4 }, { 14066, 10, -4 }, { -29215, 10, -4 }, { -19639, 10, -4 }, { -27744, 10, -4 }, { 31607, 10, -4 }, { 38594, 10, -4 }, { 34119, 10, -4 }, { 9792, 10, -4 }, { 23548, 10, -4 }, { -652, 10, -4 }, { -14797, 10, -4 }, { 21854, 10, -4 }, { 1103, 10, -3 }, { -12305, 10, -4 } }, z { { 3637, 10, -4 }, { -11439, 10, -4 }, { -287, 10, -3 }, { 10072, 10, -4 }, { 2804, 10, -4 }, { -10634, 10, -4 }, { 7509, 10, -4 }, { -21068, 10, -4 }, { -15323, 10, -4 }, { 2145, 10, -4 }, { 13089, 10, -4 }, { -2022, 10, -4 }, { -9863, 10, -4 }, { 13564, 10, -4 }, { -10454, 10, -4 }, { 12974, 10, -4 }, { 965, 10, -4 }, { 12649, 10, -4 }, { 8968, 10, -4 }, { -2672, 10, -4 }, { 17189, 10, -4 }, { 2132, 10, -4 }, { -609, 10, -3 }, { 1377, 10, -3 }, { -1417, 10, -4 }, { 237, 10, -3 }, { -8626, 10, -4 }, { -1053, 10, -4 }, { -12046, 10, -4 }, { -8259, 10, -4 }, { -1487, 10, -3 }, { -8612, 10, -4 }, { 17105, 10, -4 }, { 9232, 10, -4 }, { -24994, 10, -4 }, { -29666, 10, -4 }, { -22727, 10, -4 }, { -13014, 10, -4 }, { 13758, 10, -4 }, { 23189, 10, -4 }, { 10276, 10, -4 }, { -18919, 10, -4 }, { 23037, 10, -4 }, { 17493, 10, -4 }, { -19767, 10, -4 }, { 21869, 10, -4 }, { 513, 10, -4 }, { 23335, 10, -4 }, { 7219, 10, -4 }, { -9208, 10, -4 }, { 26322, 10, -4 }, { -15405, 10, -4 }, { 20639, 10, -4 }, { 7721, 10, -4 }, { -11523, 10, -4 }, { -17596, 10, -4 }, { -10977, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB62B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894031, 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 { 30448, 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 { "10693767 8 17698419351345459343", "11211813 140 17753593656449444810", "11513181 2 17700976531153561574", "11578080 2 16951670408587082751", "12422481 6 18055664761515705507", "12467345 10 18114470045421055316", "12788726 201 18271816696459315336", "13165053 137 18051973615235701443", "13402501 40 18343024401735675359", "13941206 138 17967534536673434810", "14251740 79 18409170999814450712", "14251751 93 18260543394474819656", "14251757 5 18335145340414008258", "14289585 56 17023745572887826108", "14931854 50 18336531747446428149", "15082195 135 18116167726430854116", "15183329 4 18334576841563475794", "15274700 232 16902442867604402798", "17349148 13 17489318528492820924", "17492 54 18262221245620001989", "17627616 140 17972034743371697154", "19958102 18 18333447630157460558", "20764821 26 18056501481701704566", "20775438 99 16978668100078286863", "221357 26 18337389451967292763", "23559900 14 18341608274089302328", "3004659 81 18260267443833594306", "3027735 51 17988652830848924794", "3459 83 18337953385821750034", "373842 8 18197778791749357790", "46194498 28 17606125232169008796", "484985 159 18342747312727663361", "508706 21 18335697213715150301", "6437827 68 18338235964710446910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60342, 10, -2 }, { 1399, 10, -2 }, { 384, 10, -2 }, { 158, 10, -2 }, { 1447, 10, -2 }, { 13, 10, -2 }, { -8, 10, -2 }, { -607, 10, -2 }, { -478, 10, -2 }, { -27, 10, -2 }, { 46, 10, -2 }, { -121, 10, -2 }, { 9, 10, -2 }, { 7, 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 { 1294896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 126, 128, 153, 67, 22, 15, 33, 140, 28, 88, 21, 95, 46, 154, 111, 2, 78, 134, 35, 25, 75, 131, 4, 26, 117, 145, 103, 53, 101, 37, 139, 81, 57, 72, 56, 59, 155, 132, 9, 24, 13, 137, 17, 125, 98, 14, 77, 23, 8, 73, 138, 87, 49, 151, 39, 29, 148, 156, 20, 12, 123, 114, 92, 42, 71, 147, 74, 146, 85, 6, 107, 136, 109, 58, 38, 82, 32, 121, 70, 116, 119, 31, 61, 102, 34, 83, 41, 84, 99, 76, 40, 5, 97, 112, 80, 152, 124, 51, 19, 120, 106, 141, 79, 62, 45, 27, 30, 3, 104, 10, 91, 115, 96, 143, 36, 93, 50, 7, 66, 100, 54, 90, 16, 43, 86, 135, 133, 47, 142, 11, 130, 105, 69, 63, 52, 122, 65, 149, 44, 129, 89, 113, 108, 118, 18, 127, 64, 55, 110, 144, 94, 48, 150, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.14", "12 0.69", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.44", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.66", "30 -0.15", "4 -0.73", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "7 0.3", "9 0.3" } }, { 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 { 72, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 4 donor", "6 10 13 14 15 16 17 rings", "6 19 20 21 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }