PC-Compounds ::= { { id { id cid 60621768 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 27, 27, 28, 29, 30, 30, 31, 32, 33, 33 }, aid2 { 26, 31, 27, 33, 28, 33, 22, 10, 12, 13, 21, 22, 54, 24, 26, 9, 10, 14, 34, 11, 35, 36, 37, 38, 12, 39, 40, 41, 42, 15, 43, 44, 45, 46, 47, 16, 17, 18, 48, 19, 49, 20, 50, 20, 51, 21, 52, 53, 23, 24, 55, 56, 31, 26, 29, 30, 28, 29, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 34, 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 }, conformers { { x { { -32503, 10, -4 }, { 15632, 10, -4 }, { 27062, 10, -4 }, { -38262, 10, -4 }, { 31843, 10, -4 }, { -38182, 10, -4 }, { -28894, 10, -4 }, { 33105, 10, -4 }, { 48249, 10, -4 }, { 28128, 10, -4 }, { 52033, 10, -4 }, { 46415, 10, -4 }, { 26546, 10, -4 }, { 2939, 10, -3 }, { 11789, 10, -4 }, { 3734, 10, -4 }, { 6171, 10, -4 }, { -9938, 10, -4 }, { -75, 10, -2 }, { -15554, 10, -4 }, { -30176, 10, -4 }, { -41483, 10, -4 }, { -49741, 10, -4 }, { -41396, 10, -4 }, { -10178, 10, -4 }, { -23296, 10, -4 }, { 8317, 10, -4 }, { 14845, 10, -4 }, { -4227, 10, -4 }, { -3507, 10, -4 }, { -45104, 10, -4 }, { 919, 10, -3 }, { 27495, 10, -4 }, { 28161, 10, -4 }, { 51586, 10, -4 }, { 53511, 10, -4 }, { 32227, 10, -4 }, { 1723, 10, -3 }, { 62943, 10, -4 }, { 48207, 10, -4 }, { 51315, 10, -4 }, { 48936, 10, -4 }, { 3129, 10, -3 }, { 28765, 10, -4 }, { 34002, 10, -4 }, { 32704, 10, -4 }, { 1854, 10, -3 }, { 7993, 10, -4 }, { 1218, 10, -3 }, { -16114, 10, -4 }, { -1174, 10, -3 }, { -3346, 10, -3 }, { -3253, 10, -3 }, { -41052, 10, -4 }, { -56279, 10, -4 }, { -56293, 10, -4 }, { -9219, 10, -4 }, { -7576, 10, -4 }, { -54301, 10, -4 }, { 14405, 10, -4 }, { 28746, 10, -4 }, { 36151, 10, -4 } }, y { { -31716, 10, -4 }, { -15307, 10, -4 }, { -33836, 10, -4 }, { 23268, 10, -4 }, { 18182, 10, -4 }, { 19641, 10, -4 }, { -8529, 10, -4 }, { 3168, 10, -4 }, { 5384, 10, -4 }, { 4974, 10, -4 }, { 18755, 10, -4 }, { 20034, 10, -4 }, { 19954, 10, -4 }, { -10659, 10, -4 }, { 22939, 10, -4 }, { 1869, 10, -3 }, { 29947, 10, -4 }, { 21452, 10, -4 }, { 32709, 10, -4 }, { 28462, 10, -4 }, { 31388, 10, -4 }, { 16696, 10, -4 }, { 3997, 10, -4 }, { -8496, 10, -4 }, { -24061, 10, -4 }, { -20256, 10, -4 }, { -20981, 10, -4 }, { -31561, 10, -4 }, { -16977, 10, -4 }, { -34871, 10, -4 }, { -20165, 10, -4 }, { -38721, 10, -4 }, { -23505, 10, -4 }, { 10656, 10, -4 }, { 5134, 10, -4 }, { -2695, 10, -4 }, { -3006, 10, -4 }, { 3748, 10, -4 }, { 1976, 10, -3 }, { 26938, 10, -4 }, { 12754, 10, -4 }, { 30036, 10, -4 }, { 28607, 10, -4 }, { 11225, 10, -4 }, { -18601, 10, -4 }, { -11848, 10, -4 }, { -12124, 10, -4 }, { 13247, 10, -4 }, { 33558, 10, -4 }, { 1808, 10, -3 }, { 38195, 10, -4 }, { 34704, 10, -4 }, { 39494, 10, -4 }, { 13453, 10, -4 }, { 4837, 10, -4 }, { 3244, 10, -4 }, { -8691, 10, -4 }, { -40505, 10, -4 }, { -22417, 10, -4 }, { -47004, 10, -4 }, { -28207, 10, -4 }, { -1707, 10, -3 } }, z { { -13265, 10, -4 }, { 24833, 10, -4 }, { 14501, 10, -4 }, { -16409, 10, -4 }, { -3085, 10, -4 }, { 6497, 10, -4 }, { -2422, 10, -4 }, { -22818, 10, -4 }, { -23617, 10, -4 }, { -8378, 10, -4 }, { -17334, 10, -4 }, { -3175, 10, -4 }, { 10435, 10, -4 }, { -28142, 10, -4 }, { 1033, 10, -3 }, { 20896, 10, -4 }, { -342, 10, -4 }, { 2079, 10, -3 }, { -448, 10, -4 }, { 10119, 10, -4 }, { 999, 10, -3 }, { -6545, 10, -4 }, { -728, 10, -3 }, { -8293, 10, -4 }, { 266, 10, -4 }, { -4412, 10, -4 }, { 14858, 10, -4 }, { 8958, 10, -4 }, { 10734, 10, -4 }, { -5761, 10, -4 }, { -14641, 10, -4 }, { -1392, 10, -4 }, { 24554, 10, -4 }, { -2916, 10, -3 }, { -34056, 10, -4 }, { -18374, 10, -4 }, { -2034, 10, -4 }, { -8394, 10, -4 }, { -17089, 10, -4 }, { -23567, 10, -4 }, { 3425, 10, -4 }, { 554, 10, -4 }, { 1526, 10, -3 }, { 16714, 10, -4 }, { -22172, 10, -4 }, { -38511, 10, -4 }, { -27897, 10, -4 }, { 2928, 10, -3 }, { -8642, 10, -4 }, { 29073, 10, -4 }, { -8817, 10, -4 }, { 19907, 10, -4 }, { 2992, 10, -4 }, { 14025, 10, -4 }, { -16048, 10, -4 }, { 1481, 10, -4 }, { 15626, 10, -4 }, { -14107, 10, -4 }, { -19853, 10, -4 }, { -6053, 10, -4 }, { 34375, 10, -4 }, { 22599, 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 "039D03C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633951, 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 { 55979, 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 { "10190108 129 18047488987359488435", "11513181 2 16911125822148556527", "11578080 2 15721965612232373978", "11828532 37 17398098843586512127", "12035759 4 18340212864546018842", "12156800 1 18130781205982565830", "13122387 1 18270382907505753507", "13383661 66 17914910961017134551", "133893 2 17531527568887117074", "13402501 40 18057607778945226469", "1361 2 16249113001953802037", "13636023 20 17489027192603859710", "13642711 20 15962809609955192215", "14117953 113 17259335567007669797", "14202776 33 15811442477159286818", "14251757 17 18131360738250673549", "14289585 56 17459192893830024188", "14295343 760 17774162272104666774", "14931854 50 18411979200046477901", "15001296 14 18194132819390385149", "15297060 5 17340404826718043835", "161222 10 18267049226425690132", "17627616 140 18336265652162281791", "17909252 39 17560533901103683756", "18336668 15 17899963955251641034", "20465049 17 18121497131534715307", "20642791 178 17979912714600034329", "20764821 26 18268410383402871563", "24941158 1 15575259992109899314", "437795 70 18056488476049972471", "463206 1 18194405476704648888", "469060 322 17533527713903443929", "474144 1 18263358101286920211", "513532 50 17629744915050055819", "550186 7 16756318351607266720", "5895379 119 17983297019283742758", "6287921 2 17263844685330028811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 929, 10, -2 }, { 576, 10, -2 }, { 25, 10, -1 }, { 11, 10, -2 }, { 146, 10, -2 }, { -4, 10, -2 }, { -282, 10, -2 }, { 707, 10, -2 }, { -169, 10, -2 }, { -174, 10, -2 }, { 251, 10, -2 }, { 7, 10, -1 }, { -203, 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 { 139625, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 66, 35, 40, 25, 13, 21, 9, 30, 39, 52, 3, 38, 11, 26, 16, 68, 57, 37, 20, 64, 7, 2, 29, 10, 44, 50, 48, 32, 17, 65, 15, 8, 19, 42, 23, 67, 53, 62, 47, 45, 59, 58, 61, 18, 55, 46, 51, 33, 14, 4, 34, 54, 49, 27, 63, 31, 5, 60, 22, 41, 43, 12, 36, 6, 28, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.27", "12 0.27", "13 0.41", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.44", "22 0.57", "23 0.24", "24 0.05", "25 0.05", "26 0.33", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.11", "32 -0.15", "33 0.56", "4 -0.57", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "54 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.57" } }, { 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 { 98, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 24 26 31 rings", "5 2 3 27 28 33 rings", "6 15 16 17 18 19 20 rings", "6 25 27 28 29 30 32 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 33, 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 } } }