PC-Compounds ::= { { id { id cid 6918639 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 11, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 35 }, aid2 { 7, 10, 11, 13, 9, 10, 12, 14, 23, 24, 21, 50, 22, 51, 26, 53, 29, 27, 54, 30, 56, 57, 24, 31, 32, 25, 28, 47, 32, 33, 31, 35, 34, 35, 34, 58, 59, 22, 23, 36, 24, 37, 29, 38, 39, 26, 30, 40, 27, 41, 28, 42, 43, 44, 45, 46, 48, 49, 33, 52, 34, 55 }, order { single, single, single, double, 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, double, 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, double, single, single, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 23, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 21, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 29, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 15, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 30, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 27, bottom 25, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 28, bottom 26, below 42, parity counterclockwise, 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 }, conformers { { x { { 27953, 10, -4 }, { 38223, 10, -4 }, { -13257, 10, -4 }, { -17344, 10, -4 }, { -28958, 10, -4 }, { 4822, 10, -4 }, { 14257, 10, -4 }, { -8327, 10, -4 }, { 31672, 10, -4 }, { 27332, 10, -4 }, { 39498, 10, -4 }, { 50329, 10, -4 }, { 30094, 10, -4 }, { 42295, 10, -4 }, { -28352, 10, -4 }, { 1057, 10, -3 }, { -42001, 10, -4 }, { -7427, 10, -4 }, { -10513, 10, -4 }, { -31804, 10, -4 }, { -9488, 10, -4 }, { -18594, 10, -4 }, { -3448, 10, -4 }, { -2397, 10, -3 }, { 15741, 10, -4 }, { 3785, 10, -4 }, { -7828, 10, -4 }, { -415, 10, -3 }, { 945, 10, -3 }, { 27432, 10, -4 }, { -20591, 10, -4 }, { -41124, 10, -4 }, { -29241, 10, -4 }, { -23759, 10, -4 }, { -3278, 10, -4 }, { -2192, 10, -4 }, { -12821, 10, -4 }, { -1783, 10, -4 }, { -32515, 10, -4 }, { 19185, 10, -4 }, { 2462, 10, -4 }, { -17465, 10, -4 }, { -8381, 10, -4 }, { -7493, 10, -4 }, { 17008, 10, -4 }, { 7633, 10, -4 }, { 13995, 10, -4 }, { 35858, 10, -4 }, { 24563, 10, -4 }, { -1126, 10, -3 }, { -24781, 10, -4 }, { -49327, 10, -4 }, { 1289, 10, -3 }, { -1566, 10, -3 }, { 7288, 10, -4 }, { 39015, 10, -4 }, { 56553, 10, -4 }, { -27587, 10, -4 }, { -41689, 10, -4 } }, y { { 19474, 10, -4 }, { -692, 10, -3 }, { 26973, 10, -4 }, { 40246, 10, -4 }, { 1589, 10, -3 }, { -30017, 10, -4 }, { 26554, 10, -4 }, { -39412, 10, -4 }, { -17732, 10, -4 }, { 5, 10, -1 }, { 27162, 10, -4 }, { -314, 10, -4 }, { 19005, 10, -4 }, { -1245, 10, -3 }, { 8675, 10, -4 }, { -18842, 10, -4 }, { -6893, 10, -4 }, { 1702, 10, -4 }, { -18093, 10, -4 }, { -28666, 10, -4 }, { 28922, 10, -4 }, { 1708, 10, -3 }, { 31441, 10, -4 }, { 20357, 10, -4 }, { -22504, 10, -4 }, { -21406, 10, -4 }, { -25331, 10, -4 }, { -1859, 10, -3 }, { 23698, 10, -4 }, { -13707, 10, -4 }, { 616, 10, -4 }, { 3759, 10, -4 }, { -8969, 10, -4 }, { -18577, 10, -4 }, { -813, 10, -3 }, { 27139, 10, -4 }, { 7776, 10, -4 }, { 42099, 10, -4 }, { 27228, 10, -4 }, { -32928, 10, -4 }, { -11105, 10, -4 }, { -22084, 10, -4 }, { -23613, 10, -4 }, { -8163, 10, -4 }, { 26619, 10, -4 }, { 12962, 10, -4 }, { -9687, 10, -4 }, { -14881, 10, -4 }, { -3135, 10, -4 }, { 4775, 10, -3 }, { 14886, 10, -4 }, { 8319, 10, -4 }, { -27566, 10, -4 }, { -41204, 10, -4 }, { -8058, 10, -4 }, { 27374, 10, -4 }, { 5734, 10, -4 }, { -35536, 10, -4 }, { -2905, 10, -3 } }, z { { -14213, 10, -4 }, { -6239, 10, -4 }, { -361, 10, -3 }, { 23537, 10, -4 }, { 26766, 10, -4 }, { 454, 10, -4 }, { -9317, 10, -4 }, { 22624, 10, -4 }, { 3868, 10, -4 }, { -7046, 10, -4 }, { -5888, 10, -4 }, { 222, 10, -3 }, { -29061, 10, -4 }, { -19591, 10, -4 }, { -4217, 10, -4 }, { 34315, 10, -4 }, { -12482, 10, -4 }, { -14394, 10, -4 }, { -28331, 10, -4 }, { -31096, 10, -4 }, { 19814, 10, -4 }, { 17235, 10, -4 }, { 6034, 10, -4 }, { 3388, 10, -4 }, { 2102, 10, -3 }, { 1162, 10, -3 }, { 2057, 10, -3 }, { 33666, 10, -4 }, { 3702, 10, -4 }, { 16772, 10, -4 }, { -12049, 10, -4 }, { -4792, 10, -4 }, { -17085, 10, -4 }, { -25522, 10, -4 }, { -22675, 10, -4 }, { 27765, 10, -4 }, { 17067, 10, -4 }, { 41, 10, -2 }, { 3792, 10, -4 }, { 21271, 10, -4 }, { 8143, 10, -4 }, { 16534, 10, -4 }, { 42416, 10, -4 }, { 33645, 10, -4 }, { 1106, 10, -3 }, { 4589, 10, -4 }, { 37202, 10, -4 }, { 23671, 10, -4 }, { 16742, 10, -4 }, { 24655, 10, -4 }, { 35489, 10, -4 }, { 583, 10, -4 }, { -4386, 10, -4 }, { 28755, 10, -4 }, { -25127, 10, -4 }, { 3904, 10, -4 }, { -235, 10, -3 }, { -37196, 10, -4 }, { -29013, 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 "006991EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368904, 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 { 117024, 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 { "12156800 1 16845305929589445339", "12539773 59 18340478955161047189", "12788726 201 18202014255998486348", "133893 2 17320929405400028351", "14279260 333 17828506678111623278", "14856354 85 16456295111857680299", "15297060 5 17271151021938433785", "17921350 177 16463334159522758638", "20587220 17 16905273560426307187", "20600515 1 17334153140998913791", "20764821 26 17329146287379825284", "238 59 17530958051617210296", "35225 105 17754779139587666847", "4409770 3 16822773947124330044", "469060 322 17608905626587563258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62766, 10, -2 }, { 667, 10, -2 }, { 475, 10, -2 }, { 381, 10, -2 }, { 374, 10, -2 }, { 93, 10, -2 }, { 65, 10, -2 }, { 31, 10, -2 }, { -371, 10, -2 }, { -29, 10, -2 }, { 253, 10, -2 }, { -125, 10, -2 }, { -208, 10, -2 }, { -356, 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 { 1307164, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3592, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 70, 29, 37, 95, 46, 61, 20, 90, 36, 101, 23, 98, 55, 8, 100, 3, 38, 66, 62, 24, 68, 71, 78, 79, 32, 86, 41, 92, 93, 81, 87, 31, 4, 59, 58, 73, 6, 56, 35, 26, 48, 96, 51, 85, 63, 69, 83, 11, 22, 28, 14, 54, 72, 27, 91, 53, 7, 99, 33, 75, 89, 94, 97, 30, 65, 42, 16, 50, 17, 49, 52, 18, 9, 5, 76, 47, 74, 34, 43, 57, 13, 25, 60, 67, 21, 44, 39, 15, 77, 12, 64, 88, 10, 19, 45, 80, 84, 2, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.51", "10 -0.54", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.7", "15 0.05", "16 -0.9", "17 -0.57", "18 -0.57", "19 -0.62", "2 1.51", "20 -0.9", "21 0.28", "22 0.28", "23 0.28", "24 0.54", "25 0.27", "26 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.28", "31 0.11", "32 0.04", "33 0.23", "34 0.41", "35 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.4", "55 0.15", "56 0.5", "57 0.5", "58 0.4", "59 0.4", "6 -0.68", "7 -0.55", "8 -0.68", "9 -0.55" } }, { 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 { 11, 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 { "23", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 16 cation", "1 16 donor", "1 20 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 8 donor", "3 15 17 32 cation", "3 18 19 35 cation", "3 19 20 34 cation", "5 15 17 31 32 33 rings", "5 16 25 26 27 28 rings", "5 3 21 22 23 24 rings", "6 18 19 31 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }