PC-Compounds ::= { { id { id cid 70680602 }, 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 }, element { cl, s, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 19, 22, 24, 13, 14, 12, 38, 16, 23, 17, 41, 21, 29, 48, 29, 15, 21, 37, 24, 28, 13, 17, 30, 31, 32, 18, 19, 16, 20, 18, 33, 34, 35, 20, 36, 22, 39, 40, 42, 43, 44, 25, 27, 45, 27, 28, 29, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 17, bottom 13, below 30, 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 }, conformers { { x { { 2839, 10, -3 }, { -47117, 10, -4 }, { 36573, 10, -4 }, { 64536, 10, -4 }, { -7512, 10, -4 }, { 7086, 10, -3 }, { -20008, 10, -4 }, { -22685, 10, -4 }, { -126, 10, -2 }, { -18171, 10, -4 }, { -40653, 10, -4 }, { 54846, 10, -4 }, { 40956, 10, -4 }, { 23107, 10, -4 }, { -4416, 10, -4 }, { 732, 10, -4 }, { 57924, 10, -4 }, { 14493, 10, -4 }, { 1796, 10, -3 }, { 42, 10, -2 }, { -24984, 10, -4 }, { -39972, 10, -4 }, { -1354, 10, -4 }, { -38805, 10, -4 }, { -31003, 10, -4 }, { -26352, 10, -4 }, { -24692, 10, -4 }, { -34361, 10, -4 }, { -19892, 10, -4 }, { 55935, 10, -4 }, { 41103, 10, -4 }, { 33944, 10, -4 }, { 58038, 10, -4 }, { 50649, 10, -4 }, { 19066, 10, -4 }, { 866, 10, -4 }, { -23786, 10, -4 }, { 73314, 10, -4 }, { -42456, 10, -4 }, { -44118, 10, -4 }, { 72539, 10, -4 }, { -9381, 10, -4 }, { 517, 10, -3 }, { 3773, 10, -4 }, { -29718, 10, -4 }, { -18517, 10, -4 }, { -3618, 10, -3 }, { -18253, 10, -4 } }, y { { 31906, 10, -4 }, { 16707, 10, -4 }, { 7827, 10, -4 }, { -3616, 10, -4 }, { -4528, 10, -4 }, { -12569, 10, -4 }, { 36643, 10, -4 }, { -40215, 10, -4 }, { -41721, 10, -4 }, { 17229, 10, -4 }, { -4853, 10, -4 }, { -3241, 10, -4 }, { -4715, 10, -4 }, { 10287, 10, -4 }, { 14818, 10, -4 }, { 3972, 10, -4 }, { -14618, 10, -4 }, { 1707, 10, -4 }, { 21133, 10, -4 }, { 23399, 10, -4 }, { 27573, 10, -4 }, { 26844, 10, -4 }, { -15332, 10, -4 }, { 1058, 10, -4 }, { -426, 10, -3 }, { -22813, 10, -4 }, { -16427, 10, -4 }, { -16666, 10, -4 }, { -35527, 10, -4 }, { 6458, 10, -4 }, { -11963, 10, -4 }, { -8203, 10, -4 }, { -24255, 10, -4 }, { -14967, 10, -4 }, { -6473, 10, -4 }, { 31955, 10, -4 }, { 10633, 10, -4 }, { -2796, 10, -4 }, { 2273, 10, -3 }, { 36958, 10, -4 }, { -1997, 10, -3 }, { -21064, 10, -4 }, { -11765, 10, -4 }, { -22174, 10, -4 }, { 762, 10, -4 }, { -20771, 10, -4 }, { -20937, 10, -4 }, { -4879, 10, -3 } }, z { { -8833, 10, -4 }, { -11799, 10, -4 }, { 7236, 10, -4 }, { 6513, 10, -4 }, { 20126, 10, -4 }, { -1922, 10, -3 }, { -7236, 10, -4 }, { 10455, 10, -4 }, { -986, 10, -3 }, { 5939, 10, -4 }, { 28, 10, -2 }, { -399, 10, -3 }, { 2117, 10, -4 }, { 6799, 10, -4 }, { 6268, 10, -4 }, { 13372, 10, -4 }, { -13636, 10, -4 }, { 13637, 10, -4 }, { -304, 10, -4 }, { -568, 10, -4 }, { -611, 10, -4 }, { 1373, 10, -4 }, { 27103, 10, -4 }, { -9217, 10, -4 }, { -19358, 10, -4 }, { -4776, 10, -4 }, { -17016, 10, -4 }, { 4712, 10, -4 }, { -2025, 10, -4 }, { -8977, 10, -4 }, { 1034, 10, -3 }, { -5578, 10, -4 }, { -8436, 10, -4 }, { -21804, 10, -4 }, { 19092, 10, -4 }, { -6263, 10, -4 }, { 11277, 10, -4 }, { 2405, 10, -4 }, { 11206, 10, -4 }, { 849, 10, -4 }, { -25301, 10, -4 }, { 3186, 10, -3 }, { 35146, 10, -4 }, { 20254, 10, -4 }, { -28891, 10, -4 }, { -24831, 10, -4 }, { 14521, 10, -4 }, { 12206, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801A00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962464, 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 { 71119, 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 { "10674148 151 17774434971898572369", "107951 10 18340767023276600087", "11200772 48 18336834095911767590", "12156800 1 16810157820125933603", "13941206 138 18262514771874531747", "14251740 79 18060417971904772113", "14251757 5 18409728469336705350", "14279260 333 18040709226494287962", "15274700 242 18115579341111185890", "17627616 140 18050289159137134254", "17909252 39 17908422798746662192", "19958102 18 18339072675736611622", "20775438 99 16544061983215503263", "21634736 98 18188479289335315777", "23379529 103 18269276940283993502", "23559900 14 18342727551198753112", "249057 3 18411135801339911037", "25122255 55 17417818297178141260", "2838139 119 14201396076131226710", "3383291 50 18341603841973020983", "5265222 85 18412264999786762325", "57527585 21 14779804080328016127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55148, 10, -2 }, { 1181, 10, -2 }, { 465, 10, -2 }, { 181, 10, -2 }, { 2163, 10, -2 }, { 174, 10, -2 }, { -35, 10, -2 }, { 233, 10, -2 }, { 603, 10, -2 }, { -41, 10, -1 }, { 73, 10, -2 }, { 3, 10, -1 }, { 94, 10, -2 }, { 85, 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 { 1135496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 6, 63, 7, 25, 23, 56, 10, 37, 44, 45, 50, 16, 22, 52, 53, 26, 40, 47, 28, 48, 58, 13, 12, 29, 60, 19, 59, 34, 27, 55, 20, 11, 46, 35, 68, 17, 64, 18, 32, 30, 66, 38, 67, 31, 15, 24, 42, 21, 54, 49, 1, 4, 43, 51, 14, 39, 2, 3, 36, 61, 65, 62, 9, 41, 33, 57, 8, 5 } } } } }, 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 -0.18", "10 -0.55", "11 -0.62", "12 0.28", "13 0.28", "14 0.08", "15 0.12", "16 0.08", "17 0.28", "18 -0.15", "19 0.18", "2 -0.33", "20 -0.15", "21 0.57", "22 0.29", "23 0.28", "24 0.41", "25 -0.15", "26 0.09", "27 -0.15", "28 0.16", "29 0.63", "3 -0.36", "35 0.15", "36 0.15", "37 0.37", "38 0.4", "4 -0.68", "41 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.36", "6 -0.68", "7 -0.57", "8 -0.65", "9 -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 { 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 { "14", "1 10 donor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 29 anion", "6 11 24 25 26 27 28 rings", "6 14 15 16 18 19 20 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 } } }