PC-Compounds ::= { { id { id cid 60067815 }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 7, 20, 19, 27, 20, 27, 6, 7, 9, 30, 8, 10, 31, 11, 32, 14, 17, 33, 13, 15, 16, 34, 35, 12, 36, 37, 13, 18, 38, 39, 15, 40, 41, 19, 42, 43, 44, 45, 46, 47, 48, 49, 22, 50, 21, 23, 24, 25, 26, 51, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 28, 61, 28, 62, 63, 64, 65 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 5, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 17, bottom 14, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 16, bottom 22, below 50, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 21193, 10, -4 }, { -37327, 10, -4 }, { 19954, 10, -4 }, { -51951, 10, -4 }, { 9787, 10, -4 }, { -1954, 10, -4 }, { 17675, 10, -4 }, { -9666, 10, -4 }, { 18964, 10, -4 }, { -11405, 10, -4 }, { 30207, 10, -4 }, { 3963, 10, -3 }, { 32236, 10, -4 }, { -133, 10, -4 }, { 12807, 10, -4 }, { -22032, 10, -4 }, { -19224, 10, -4 }, { 49695, 10, -4 }, { -31303, 10, -4 }, { 22008, 10, -4 }, { 25921, 10, -4 }, { -41968, 10, -4 }, { 15442, 10, -4 }, { 39599, 10, -4 }, { 27396, 10, -4 }, { -52979, 10, -4 }, { -48208, 10, -4 }, { -55676, 10, -4 }, { 1311, 10, -4 }, { 5515, 10, -4 }, { 2504, 10, -4 }, { 11166, 10, -4 }, { -15546, 10, -4 }, { -5841, 10, -4 }, { -15918, 10, -4 }, { 26998, 10, -4 }, { 35661, 10, -4 }, { 45422, 10, -4 }, { 3836, 10, -3 }, { -4068, 10, -4 }, { 19019, 10, -4 }, { -17317, 10, -4 }, { -28059, 10, -4 }, { -23824, 10, -4 }, { -27429, 10, -4 }, { -14055, 10, -4 }, { 4512, 10, -3 }, { 5407, 10, -3 }, { 57922, 10, -4 }, { -25284, 10, -4 }, { -46304, 10, -4 }, { -3755, 10, -3 }, { 18661, 10, -4 }, { 14943, 10, -4 }, { 43794, 10, -4 }, { 38734, 10, -4 }, { 46806, 10, -4 }, { 29768, 10, -4 }, { 35426, 10, -4 }, { 1824, 10, -3 }, { -58971, 10, -4 }, { -63805, 10, -4 }, { -2059, 10, -4 }, { 771, 10, -4 }, { -5681, 10, -4 } }, y { { 5256, 10, -4 }, { 6768, 10, -4 }, { 21311, 10, -4 }, { -9052, 10, -4 }, { -16153, 10, -4 }, { -1108, 10, -3 }, { -474, 10, -3 }, { -22955, 10, -4 }, { -25412, 10, -4 }, { -1592, 10, -4 }, { -10072, 10, -4 }, { -17806, 10, -4 }, { -25989, 10, -4 }, { -32953, 10, -4 }, { -33821, 10, -4 }, { 3985, 10, -4 }, { -30262, 10, -4 }, { -8599, 10, -4 }, { 13628, 10, -4 }, { 18055, 10, -4 }, { 27818, 10, -4 }, { 19869, 10, -4 }, { 27642, 10, -4 }, { 23505, 10, -4 }, { 4198, 10, -3 }, { 10159, 10, -4 }, { -1214, 10, -4 }, { 176, 10, -4 }, { 31549, 10, -4 }, { -2229, 10, -3 }, { -535, 10, -3 }, { -486, 10, -4 }, { -1907, 10, -3 }, { 6816, 10, -4 }, { -673, 10, -3 }, { -16858, 10, -4 }, { -19, 10, -2 }, { -24708, 10, -4 }, { -32774, 10, -4 }, { -39726, 10, -4 }, { -41175, 10, -4 }, { 9077, 10, -4 }, { -4131, 10, -4 }, { -3887, 10, -3 }, { -23852, 10, -4 }, { -34034, 10, -4 }, { -3229, 10, -4 }, { -1387, 10, -4 }, { -14496, 10, -4 }, { 21754, 10, -4 }, { 28676, 10, -4 }, { 23211, 10, -4 }, { 34321, 10, -4 }, { 1758, 10, -3 }, { 31273, 10, -4 }, { 14457, 10, -4 }, { 21613, 10, -4 }, { 49276, 10, -4 }, { 42344, 10, -4 }, { 45285, 10, -4 }, { 11382, 10, -4 }, { -6737, 10, -4 }, { 25989, 10, -4 }, { 42213, 10, -4 }, { 29718, 10, -4 } }, z { { -1866, 10, -4 }, { -12341, 10, -4 }, { -18292, 10, -4 }, { -19366, 10, -4 }, { -4543, 10, -4 }, { 4352, 10, -4 }, { -11377, 10, -4 }, { 10824, 10, -4 }, { 3386, 10, -4 }, { -3104, 10, -4 }, { -18379, 10, -4 }, { -8992, 10, -4 }, { 1258, 10, -4 }, { 16844, 10, -4 }, { 13495, 10, -4 }, { 6259, 10, -4 }, { 1339, 10, -4 }, { -2037, 10, -4 }, { -1112, 10, -4 }, { -6661, 10, -4 }, { 4508, 10, -4 }, { 7817, 10, -4 }, { 15913, 10, -4 }, { 10109, 10, -4 }, { -1334, 10, -4 }, { 10369, 10, -4 }, { -10709, 10, -4 }, { 1916, 10, -4 }, { 11724, 10, -4 }, { -12614, 10, -4 }, { 12635, 10, -4 }, { -19124, 10, -4 }, { 19234, 10, -4 }, { -7315, 10, -4 }, { -11664, 10, -4 }, { -26401, 10, -4 }, { -23244, 10, -4 }, { -15269, 10, -4 }, { 7175, 10, -4 }, { 24382, 10, -4 }, { 18538, 10, -4 }, { 14732, 10, -4 }, { 10416, 10, -4 }, { 634, 10, -3 }, { -1992, 10, -4 }, { -7548, 10, -4 }, { 6264, 10, -4 }, { -9009, 10, -4 }, { 2178, 10, -4 }, { -5351, 10, -4 }, { 293, 10, -3 }, { 17267, 10, -4 }, { 24004, 10, -4 }, { 20272, 10, -4 }, { 16609, 10, -4 }, { 16196, 10, -4 }, { 208, 10, -3 }, { 6488, 10, -4 }, { -8792, 10, -4 }, { -6359, 10, -4 }, { 19337, 10, -4 }, { 3814, 10, -4 }, { 2985, 10, -4 }, { 9323, 10, -4 }, { 19941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03948FE700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601663, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10930396 42 18189876683959150266", "1100329 8 18409736149149817282", "11646440 116 18339090272217935082", "12156800 1 15835874153918949754", "12166972 35 18042416729181051630", "12633257 1 18116128104845228280", "12788726 201 17910970040686087648", "13009979 54 17398104959250326178", "13140716 1 18336272331105348586", "14068700 675 18129662981240297360", "14251764 38 18267866257863814705", "14787075 74 18337675205105853318", "14849402 71 18410299124894400916", "14931854 50 18337965475985546132", "14955137 171 18123481479360939347", "15775530 1 18193293003039854426", "18681886 176 18060412482836880367", "20764821 26 18337680826811900921", "20775438 99 18055327366534844879", "21033648 29 17603579708516961621", "22122407 14 18124898772067824017", "23558518 356 18191871342868162710", "23559900 14 18410858806314068734", "238 59 18200315553503720661", "283562 15 17685503048745738122", "3178227 256 18189918447313891931", "3298306 158 18054789748097463968", "3380486 145 17037552518065573178", "350125 39 18189914156272765266", "474 4 18338509858706052205", "484989 97 18262813985213920179", "5895379 119 16629138554370540889", "6669772 16 18337382850459958770", "7471813 234 18270396062325871220", "9981440 41 17767671021151139584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57333, 10, -2 }, { 1002, 10, -2 }, { 498, 10, -2 }, { 157, 10, -2 }, { 1238, 10, -2 }, { 143, 10, -2 }, { 24, 10, -2 }, { 201, 10, -2 }, { 228, 10, -2 }, { -458, 10, -2 }, { -209, 10, -2 }, { 11, 10, -2 }, { -16, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1188875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 67, 36, 85, 45, 77, 12, 51, 31, 73, 82, 86, 81, 58, 54, 49, 94, 32, 37, 33, 11, 83, 91, 63, 17, 39, 19, 89, 23, 92, 88, 16, 71, 87, 69, 46, 40, 61, 93, 75, 42, 34, 62, 41, 24, 56, 66, 84, 90, 57, 76, 98, 97, 15, 80, 38, 47, 30, 78, 60, 28, 64, 14, 8, 53, 52, 26, 29, 59, 21, 79, 27, 68, 50, 70, 22, 95, 25, 10, 72, 74, 96, 18, 3, 13, 35, 20, 65, 4, 44, 1, 43, 48, 2, 9, 55, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "12 0.14", "13 -0.29", "14 -0.29", "15 -0.15", "19 0.28", "2 -0.43", "20 0.66", "21 0.06", "22 0.14", "26 -0.29", "27 0.71", "28 -0.14", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.14", "61 0.15", "62 0.15", "7 0.28", "8 0.14", "9 -0.14" } }, { 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 { 86, 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 { "7", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 21 24 25 hydrophobe", "6 2 19 22 26 27 28 rings", "6 5 6 8 9 14 15 rings", "6 5 7 9 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }