PC-Compounds ::= { { id { id cid 60196431 }, 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 }, element { cl, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 19, 23, 7, 13, 17, 18, 13, 7, 8, 24, 25, 10, 26, 9, 27, 28, 11, 29, 30, 12, 31, 32, 15, 33, 34, 35, 36, 37, 14, 16, 38, 39, 40, 41, 42, 17, 43, 44, 45, 46, 19, 20, 21, 22, 47, 23, 48, 23, 49 }, order { 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, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 10, below 26, 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 }, conformers { { x { { 29864, 10, -4 }, { -10191, 10, -4 }, { 706, 10, -3 }, { 27692, 10, -4 }, { 5232, 10, -4 }, { -14805, 10, -4 }, { -687, 10, -3 }, { -30037, 10, -4 }, { -37173, 10, -4 }, { -9221, 10, -4 }, { -5243, 10, -3 }, { -1078, 10, -4 }, { 11843, 10, -4 }, { 26656, 10, -4 }, { -59558, 10, -4 }, { 30038, 10, -4 }, { 23337, 10, -4 }, { 18951, 10, -4 }, { 18899, 10, -4 }, { 9991, 10, -4 }, { 9888, 10, -4 }, { 982, 10, -4 }, { 931, 10, -4 }, { -11816, 10, -4 }, { -11867, 10, -4 }, { -10186, 10, -4 }, { -3299, 10, -3 }, { -33265, 10, -4 }, { -33956, 10, -4 }, { -34102, 10, -4 }, { -636, 10, -3 }, { -19807, 10, -4 }, { -55693, 10, -4 }, { -55563, 10, -4 }, { -3465, 10, -4 }, { -3317, 10, -4 }, { 9673, 10, -4 }, { 31777, 10, -4 }, { 30227, 10, -4 }, { -56962, 10, -4 }, { -70406, 10, -4 }, { -56817, 10, -4 }, { 26978, 10, -4 }, { 40921, 10, -4 }, { 26328, 10, -4 }, { 12461, 10, -4 }, { 9873, 10, -4 }, { 9834, 10, -4 }, { -59, 10, -2 } }, y { { -11383, 10, -4 }, { -46065, 10, -4 }, { 19648, 10, -4 }, { -564, 10, -3 }, { 3261, 10, -3 }, { 10434, 10, -4 }, { 21316, 10, -4 }, { 1196, 10, -3 }, { 1194, 10, -4 }, { 21282, 10, -4 }, { 2039, 10, -4 }, { 32052, 10, -4 }, { 25886, 10, -4 }, { 23144, 10, -4 }, { -8469, 10, -4 }, { 15713, 10, -4 }, { 2064, 10, -4 }, { -15037, 10, -4 }, { -18639, 10, -4 }, { -21027, 10, -4 }, { -28234, 10, -4 }, { -30623, 10, -4 }, { -34226, 10, -4 }, { 591, 10, -4 }, { 10423, 10, -4 }, { 31127, 10, -4 }, { 2189, 10, -3 }, { 11136, 10, -4 }, { -8719, 10, -4 }, { 2051, 10, -4 }, { 11547, 10, -4 }, { 22883, 10, -4 }, { 11978, 10, -4 }, { 966, 10, -4 }, { 41985, 10, -4 }, { 32019, 10, -4 }, { 30364, 10, -4 }, { 32832, 10, -4 }, { 1761, 10, -3 }, { -7442, 10, -4 }, { -7396, 10, -4 }, { -18556, 10, -4 }, { 21619, 10, -4 }, { 14465, 10, -4 }, { -3021, 10, -4 }, { 3501, 10, -4 }, { -18786, 10, -4 }, { -31049, 10, -4 }, { -35257, 10, -4 } }, z { { 20251, 10, -4 }, { 10533, 10, -4 }, { 555, 10, -3 }, { -921, 10, -3 }, { -13449, 10, -4 }, { 705, 10, -4 }, { 8089, 10, -4 }, { 1677, 10, -4 }, { -6552, 10, -4 }, { 23226, 10, -4 }, { -5728, 10, -4 }, { 303, 10, -2 }, { -5655, 10, -4 }, { -6895, 10, -4 }, { -141, 10, -2 }, { -19779, 10, -4 }, { -20327, 10, -4 }, { -4393, 10, -4 }, { 9084, 10, -4 }, { -13248, 10, -4 }, { 13703, 10, -4 }, { -8629, 10, -4 }, { 4847, 10, -4 }, { 454, 10, -3 }, { -9869, 10, -4 }, { 442, 10, -3 }, { -1908, 10, -4 }, { 12109, 10, -4 }, { -3118, 10, -4 }, { -1705, 10, -3 }, { 27388, 10, -4 }, { 25505, 10, -4 }, { -9017, 10, -4 }, { 4725, 10, -4 }, { 26368, 10, -4 }, { 41015, 10, -4 }, { 29138, 10, -4 }, { -6666, 10, -4 }, { 1865, 10, -4 }, { -24684, 10, -4 }, { -13125, 10, -4 }, { -10853, 10, -4 }, { -28489, 10, -4 }, { -20262, 10, -4 }, { -29566, 10, -4 }, { -20446, 10, -4 }, { -23872, 10, -4 }, { 24212, 10, -4 }, { -15652, 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 "0396864F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 348468, 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 { 30447, 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 { "1100329 8 18334851757930109094", "11014199 57 17471574326767125839", "11112662 9 16699454689567226608", "12156800 1 17835221712879578752", "13083527 12 18042674019149542816", "161222 10 16413472759482170263", "17138139 8 18129664235170203557", "17492 54 18261690236937421916", "20626108 58 18263064544968165009", "238 59 18042140828692011333", "3060560 45 18115304608726818365", "484989 97 18189911983452265303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45946, 10, -2 }, { 68, 10, -1 }, { 56, 10, -1 }, { 241, 10, -2 }, { 1368, 10, -2 }, { 327, 10, -2 }, { 112, 10, -2 }, { 1, 10, -1 }, { -388, 10, -2 }, { -131, 10, -2 }, { 227, 10, -2 }, { -114, 10, -2 }, { -149, 10, -2 }, { -164, 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 { 892318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 98, 10, 25, 55, 46, 15, 22, 60, 35, 34, 21, 41, 32, 104, 7, 78, 89, 52, 100, 13, 24, 20, 72, 2, 83, 92, 28, 63, 75, 19, 56, 9, 105, 44, 93, 90, 87, 17, 33, 48, 94, 99, 91, 85, 59, 40, 61, 81, 12, 31, 6, 74, 4, 84, 79, 86, 69, 62, 68, 14, 37, 11, 29, 88, 43, 16, 80, 51, 53, 102, 67, 23, 18, 5, 64, 97, 96, 70, 47, 27, 71, 101, 38, 45, 77, 49, 30, 8, 58, 76, 54, 26, 3, 42, 65, 57, 73, 36, 50, 66, 39, 95, 103, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "13 0.66", "14 0.06", "17 0.28", "18 0.08", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "3 -0.43", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "7 0.28" } }, { 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 { 12, 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 { "6", "1 12 hydrophobe", "1 15 hydrophobe", "1 4 acceptor", "1 5 acceptor", "4 6 8 9 11 hydrophobe", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }