PC-Compounds ::= { { id { id cid 2329037 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 20, 14, 21, 14, 24, 27, 22, 12, 20, 31, 20, 22, 37, 10, 11, 13, 12, 14, 15, 16, 28, 17, 29, 18, 30, 19, 32, 19, 33, 34, 23, 35, 36, 24, 38, 39, 40, 25, 26, 41, 27, 42, 43 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5732, 10, -4 }, { 22125, 10, -4 }, { -24436, 10, -4 }, { -1515, 10, -4 }, { 60769, 10, -4 }, { 30207, 10, -4 }, { 11582, 10, -4 }, { 34943, 10, -4 }, { -2502, 10, -3 }, { -12957, 10, -4 }, { -38519, 10, -4 }, { -1746, 10, -4 }, { -22498, 10, -4 }, { -12167, 10, -4 }, { -45333, 10, -4 }, { -44823, 10, -4 }, { -58448, 10, -4 }, { -57939, 10, -4 }, { -64751, 10, -4 }, { 22408, 10, -4 }, { -24382, 10, -4 }, { 38446, 10, -4 }, { -38673, 10, -4 }, { 52807, 10, -4 }, { 59371, 10, -4 }, { 72978, 10, -4 }, { 73303, 10, -4 }, { -29633, 10, -4 }, { -40562, 10, -4 }, { -39651, 10, -4 }, { 13532, 10, -4 }, { -6375, 10, -3 }, { -62842, 10, -4 }, { -7496, 10, -3 }, { -19381, 10, -4 }, { -19002, 10, -4 }, { 42641, 10, -4 }, { -39004, 10, -4 }, { -44229, 10, -4 }, { -43856, 10, -4 }, { 55233, 10, -4 }, { 81485, 10, -4 }, { 81229, 10, -4 } }, y { { 28274, 10, -4 }, { 31236, 10, -4 }, { -16427, 10, -4 }, { -16409, 10, -4 }, { 3484, 10, -4 }, { -10527, 10, -4 }, { 8876, 10, -4 }, { 9814, 10, -4 }, { 11436, 10, -4 }, { 3969, 10, -4 }, { 658, 10, -3 }, { 11889, 10, -4 }, { 24806, 10, -4 }, { -10212, 10, -4 }, { 6321, 10, -4 }, { 2122, 10, -4 }, { 1605, 10, -4 }, { -2593, 10, -4 }, { -2851, 10, -4 }, { 16231, 10, -4 }, { -3053, 10, -3 }, { -2821, 10, -4 }, { -35492, 10, -4 }, { -5936, 10, -4 }, { -16915, 10, -4 }, { -14229, 10, -4 }, { -1701, 10, -4 }, { 32788, 10, -4 }, { 9744, 10, -4 }, { 224, 10, -3 }, { -1016, 10, -4 }, { 1392, 10, -4 }, { -6074, 10, -4 }, { -6532, 10, -4 }, { -32521, 10, -4 }, { -35621, 10, -4 }, { 15279, 10, -4 }, { -46257, 10, -4 }, { -30342, 10, -4 }, { -33391, 10, -4 }, { -25828, 10, -4 }, { -20623, 10, -4 }, { 4598, 10, -4 } }, z { { -4901, 10, -4 }, { 11633, 10, -4 }, { 2576, 10, -4 }, { 3066, 10, -4 }, { 3404, 10, -4 }, { -6998, 10, -4 }, { -1114, 10, -4 }, { 3191, 10, -4 }, { -2346, 10, -4 }, { -771, 10, -4 }, { -1777, 10, -4 }, { -193, 10, -3 }, { -4651, 10, -4 }, { 1746, 10, -4 }, { 10393, 10, -4 }, { -13394, 10, -4 }, { 10943, 10, -4 }, { -12844, 10, -4 }, { -676, 10, -4 }, { 408, 10, -3 }, { 5059, 10, -4 }, { -207, 10, -3 }, { 5625, 10, -4 }, { -1771, 10, -4 }, { -5925, 10, -4 }, { -3108, 10, -4 }, { 256, 10, -3 }, { -6211, 10, -4 }, { 19546, 10, -4 }, { -2296, 10, -3 }, { -2407, 10, -4 }, { 20418, 10, -4 }, { -21888, 10, -4 }, { -245, 10, -4 }, { 146, 10, -2 }, { -3012, 10, -4 }, { 6997, 10, -4 }, { 7514, 10, -4 }, { 13531, 10, -4 }, { -3788, 10, -4 }, { -10419, 10, -4 }, { -4973, 10, -4 }, { 6328, 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 "002389CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716456, 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 { 45708, 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 { "11315181 36 17704069607986458577", "11524674 6 17704070689954636783", "11756154 67 18408046229430960492", "12035758 1 18267043742311284123", "12166972 35 18411702071930610988", "12236239 1 14333121962658278364", "12516196 113 18131348592848220112", "12596602 18 14692561135477561622", "12643181 29 18335416876900050354", "12760667 363 18342739602391259737", "13140716 1 18339646762450729161", "13402501 40 18413108342690454134", "13533116 47 18060133276067249272", "13685833 64 18341894074292719224", "13862211 1 18410012143843073725", "14251764 18 18060138747591437028", "14420673 8 18409735062101202123", "14849402 71 17417522635814332144", "14866123 147 18335708294911044683", "15042514 8 18335987570795186987", "15131766 46 15336834357956169776", "15183329 4 18408601440365452650", "15361156 5 18189060944234690820", "15537594 2 17821725031349188818", "15927050 60 17764587617133179069", "17492 89 17977386358727515563", "17627616 140 17969493823365727131", "21236236 1 18340769226083496201", "21267235 1 18408889524806123797", "23522609 53 18056509263961860040", "23559900 14 18339072821391641488", "23569917 315 18339084895521059271", "23576562 1 17459465727643226135", "283562 15 18266177232527583401", "3004659 81 18260267439538393164", "335352 9 18408885148851290245", "3383291 50 18409448089556108738", "4015057 19 18200866391997949281", "404807 14 15763625992330221343", "4073 2 18335983185744354378", "437815 12 18202284697451802160", "5104073 3 18270118057772615216", "563151 74 17058632174867938544", "59755656 215 18334572417356881318", "6138700 20 18410009910306982047", "999808 66 18041293105432536649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52991, 10, -2 }, { 1784, 10, -2 }, { 325, 10, -2 }, { 99, 10, -2 }, { 2139, 10, -2 }, { 53, 10, -2 }, { 2, 10, -2 }, { 786, 10, -2 }, { 91, 10, -2 }, { -107, 10, -2 }, { -67, 10, -2 }, { -91, 10, -2 }, { -16, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1122748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2984, 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, 29, 39, 17, 40, 21, 35, 25, 8, 33, 36, 7, 31, 13, 38, 28, 19, 20, 22, 26, 14, 4, 11, 43, 34, 42, 16, 18, 3, 6, 27, 30, 9, 15, 32, 41, 2, 10, 24, 12, 23, 5, 37 } } } } }, 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 -0.08", "10 -0.09", "11 0.05", "12 0.1", "13 -0.11", "14 0.81", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.5", "21 0.28", "22 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "37 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.05" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 12 13 rings", "5 5 24 25 26 27 rings", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 27, 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 11 } } }