PC-Compounds ::= { { id { id cid 51051588 }, 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 { s, o, o, o, 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, 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, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 16, 37, 14, 26, 9, 12, 30, 11, 31, 32, 11, 33, 34, 35, 36, 14, 15, 17, 18, 38, 19, 21, 20, 22, 20, 39, 23, 24, 40, 25, 41, 28, 42, 27, 29, 43, 44, 45, 27, 46, 28, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, parity clockwise, 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 }, conformers { { x { { 15226, 10, -4 }, { 3847, 10, -4 }, { 22187, 10, -4 }, { -13135, 10, -4 }, { 10999, 10, -4 }, { -18999, 10, -4 }, { 1016, 10, -3 }, { -1025, 10, -4 }, { 2908, 10, -4 }, { 21858, 10, -4 }, { 14432, 10, -4 }, { -11677, 10, -4 }, { 27115, 10, -4 }, { 23149, 10, -4 }, { 40502, 10, -4 }, { -29846, 10, -4 }, { 33085, 10, -4 }, { 50234, 10, -4 }, { -3628, 10, -3 }, { 46551, 10, -4 }, { -34098, 10, -4 }, { 29099, 10, -4 }, { -46965, 10, -4 }, { -31758, 10, -4 }, { -44782, 10, -4 }, { 6731, 10, -4 }, { -51216, 10, -4 }, { 15722, 10, -4 }, { -54025, 10, -4 }, { -403, 10, -3 }, { -5249, 10, -4 }, { 6543, 10, -4 }, { 27833, 10, -4 }, { 28334, 10, -4 }, { 10682, 10, -4 }, { 20761, 10, -4 }, { -16204, 10, -4 }, { 43655, 10, -4 }, { 60651, 10, -4 }, { 54251, 10, -4 }, { -2967, 10, -3 }, { 36403, 10, -4 }, { -21898, 10, -4 }, { -31214, 10, -4 }, { -38386, 10, -4 }, { -481, 10, -2 }, { -3861, 10, -4 }, { -59524, 10, -4 }, { 12465, 10, -4 }, { -4705, 10, -3 }, { -59063, 10, -4 }, { -61741, 10, -4 } }, y { { 9949, 10, -4 }, { 2371, 10, -4 }, { 192, 10, -2 }, { 19513, 10, -4 }, { 1791, 10, -3 }, { 11304, 10, -4 }, { -13942, 10, -4 }, { 26695, 10, -4 }, { 39209, 10, -4 }, { 24922, 10, -4 }, { 34623, 10, -4 }, { 18826, 10, -4 }, { -1623, 10, -4 }, { -12321, 10, -4 }, { 361, 10, -4 }, { 2641, 10, -4 }, { -21232, 10, -4 }, { -8453, 10, -4 }, { -4274, 10, -4 }, { -19236, 10, -4 }, { 1081, 10, -4 }, { -32004, 10, -4 }, { -12749, 10, -4 }, { -2627, 10, -4 }, { -7395, 10, -4 }, { -24467, 10, -4 }, { -14309, 10, -4 }, { -33699, 10, -4 }, { -20273, 10, -4 }, { 29478, 10, -4 }, { 43641, 10, -4 }, { 46851, 10, -4 }, { 17904, 10, -4 }, { 3041, 10, -3 }, { 29452, 10, -4 }, { 42909, 10, -4 }, { 11943, 10, -4 }, { 8705, 10, -4 }, { -6943, 10, -4 }, { -26077, 10, -4 }, { 6043, 10, -4 }, { -39134, 10, -4 }, { -7196, 10, -4 }, { 7991, 10, -4 }, { -711, 10, -3 }, { -8621, 10, -4 }, { -25271, 10, -4 }, { -20868, 10, -4 }, { -41969, 10, -4 }, { -26658, 10, -4 }, { -13395, 10, -4 }, { -26887, 10, -4 } }, z { { 14223, 10, -4 }, { 19086, 10, -4 }, { 22972, 10, -4 }, { -19104, 10, -4 }, { -199, 10, -4 }, { 2155, 10, -4 }, { -3002, 10, -4 }, { -69, 10, -4 }, { -7838, 10, -4 }, { -7584, 10, -4 }, { -16617, 10, -4 }, { -6943, 10, -4 }, { 8129, 10, -4 }, { 151, 10, -4 }, { 11596, 10, -4 }, { -59, 10, -3 }, { -4417, 10, -4 }, { 706, 10, -3 }, { 9674, 10, -4 }, { -935, 10, -4 }, { -13783, 10, -4 }, { -12447, 10, -4 }, { 6745, 10, -4 }, { 23845, 10, -4 }, { -16711, 10, -4 }, { -10776, 10, -4 }, { -6449, 10, -4 }, { -15712, 10, -4 }, { 17543, 10, -4 }, { 10089, 10, -4 }, { -13633, 10, -4 }, { -851, 10, -4 }, { -13457, 10, -4 }, { -665, 10, -4 }, { -25523, 10, -4 }, { -19917, 10, -4 }, { 119, 10, -2 }, { 17786, 10, -4 }, { 9721, 10, -4 }, { -4435, 10, -4 }, { -22296, 10, -4 }, { -16203, 10, -4 }, { 25172, 10, -4 }, { 26499, 10, -4 }, { 31279, 10, -4 }, { -26982, 10, -4 }, { -12996, 10, -4 }, { -8912, 10, -4 }, { -2191, 10, -3 }, { 23065, 10, -4 }, { 24413, 10, -4 }, { 13437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AFC4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 800447, 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 { 45725, 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 { "10076449 9 18059861645804134674", "11135609 12 18335144181020920729", "11477941 20 17612634079693096278", "11488393 25 18042420182108137848", "11828532 37 17314520421126724819", "12156800 1 12890064490414406302", "12363563 72 18187086130956444955", "12596602 18 16200141136309425731", "133893 2 17605867864870604701", "13402501 40 18411412891117731703", "13544653 18 18272369720147183914", "13583140 156 16988551365002152353", "13782708 43 18126844903348809406", "14863182 85 18268427013416469664", "15324884 4 18121746557581741456", "17138139 8 16836548568704035151", "17357779 13 18337379457572918821", "17492 54 18115039596923794724", "1813 80 18337124375339014625", "19315092 285 17058907009972408223", "1979834 28 18341894159912243867", "20600515 1 17676498206778501365", "20645477 70 18042961172183827709", "20739085 24 18340486759158815508", "20775530 9 18127417747857036390", "21315764 371 17485920045710267323", "21421861 104 18197245666137971337", "23557571 272 18118397350404814236", "23559900 14 17385997434121800693", "25222932 49 17823123700250007507", "255183 313 17253144740654371348", "3737641 26 17845380942574906422", "392239 28 17274238622535854418", "4280585 95 18041267782316155208", "437795 70 18120630480586761813", "44802255 64 15509459985709390164", "46194498 28 18187641470517909765", "5309563 4 18410852157593905439", "6287921 2 18272940448524183951", "6669772 16 17902246833829248716", "6823239 73 18040428923626741785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1002, 10, -2 }, { 431, 10, -2 }, { 202, 10, -2 }, { 795, 10, -2 }, { 194, 10, -2 }, { -54, 10, -2 }, { -814, 10, -2 }, { -219, 10, -2 }, { -309, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 11, 10, -2 }, { 142, 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 { 1229171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 101, 61, 29, 89, 145, 112, 105, 131, 91, 33, 130, 86, 133, 8, 123, 45, 16, 147, 48, 46, 139, 44, 18, 120, 69, 113, 149, 103, 51, 6, 74, 35, 151, 154, 142, 94, 141, 70, 40, 84, 150, 107, 30, 93, 55, 97, 127, 122, 26, 22, 52, 11, 75, 78, 81, 37, 34, 82, 115, 124, 121, 47, 134, 38, 136, 60, 118, 14, 106, 31, 53, 80, 19, 104, 57, 12, 99, 132, 67, 92, 96, 144, 63, 85, 110, 5, 98, 129, 125, 76, 58, 66, 72, 42, 41, 17, 146, 10, 27, 43, 137, 114, 140, 90, 152, 79, 49, 135, 102, 36, 28, 15, 155, 126, 56, 77, 9, 109, 143, 21, 153, 50, 119, 83, 87, 13, 111, 71, 7, 108, 64, 4, 23, 54, 59, 25, 116, 20, 68, 73, 148, 2, 95, 39, 24, 88, 100, 138, 117, 32, 62, 128, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 -0.15", "16 0.12", "18 -0.15", "19 -0.14", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 6, 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 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 5 8 9 10 11 rings", "6 13 14 15 17 18 20 rings", "6 16 19 21 23 25 27 rings", "6 7 14 17 22 26 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }