PC-Compounds ::= { { id { id cid 169241 }, 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 { o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 15, 15, 22, 48, 22, 6, 7, 23, 24, 9, 25, 26, 8, 27, 28, 12, 13, 31, 10, 29, 30, 11, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 18, 19, 22, 20, 44, 21, 45, 21, 46, 47 }, order { single, single, double, 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, double, double, single, single, single, single, single, double, single, single } }, 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 { { 18222, 10, -4 }, { 36976, 10, -4 }, { 9671, 10, -4 }, { 18886, 10, -4 }, { -47987, 10, -4 }, { -33976, 10, -4 }, { -56369, 10, -4 }, { -70821, 10, -4 }, { -25218, 10, -4 }, { -11129, 10, -4 }, { -2937, 10, -4 }, { -78801, 10, -4 }, { -7794, 10, -3 }, { 11257, 10, -4 }, { 31057, 10, -4 }, { 37202, 10, -4 }, { 31799, 10, -4 }, { 48605, 10, -4 }, { 37798, 10, -4 }, { 54602, 10, -4 }, { 49198, 10, -4 }, { 19905, 10, -4 }, { -4725, 10, -3 }, { -52688, 10, -4 }, { -28977, 10, -4 }, { -34825, 10, -4 }, { -5149, 10, -3 }, { -56532, 10, -4 }, { -3015, 10, -3 }, { -24494, 10, -4 }, { -70531, 10, -4 }, { -11763, 10, -4 }, { -6151, 10, -4 }, { -2454, 10, -4 }, { -7911, 10, -4 }, { -79644, 10, -4 }, { -88914, 10, -4 }, { -73923, 10, -4 }, { -77204, 10, -4 }, { -88581, 10, -4 }, { -73889, 10, -4 }, { 10921, 10, -4 }, { 16594, 10, -4 }, { 52906, 10, -4 }, { 3373, 10, -3 }, { 63478, 10, -4 }, { 53874, 10, -4 }, { 1692, 10, -4 } }, y { { 14603, 10, -4 }, { 2239, 10, -3 }, { -18517, 10, -4 }, { -6709, 10, -4 }, { 2623, 10, -4 }, { 3099, 10, -4 }, { -8609, 10, -4 }, { -9124, 10, -4 }, { 14326, 10, -4 }, { 14655, 10, -4 }, { 26237, 10, -4 }, { -20772, 10, -4 }, { 4075, 10, -4 }, { 26592, 10, -4 }, { 13803, 10, -4 }, { 855, 10, -4 }, { -11289, 10, -4 }, { 99, 10, -3 }, { -23294, 10, -4 }, { -11016, 10, -4 }, { -23157, 10, -4 }, { -1176, 10, -3 }, { 114, 10, -3 }, { 12364, 10, -4 }, { -6522, 10, -4 }, { 4375, 10, -4 }, { -18226, 10, -4 }, { -7444, 10, -4 }, { 23954, 10, -4 }, { 13166, 10, -4 }, { -10432, 10, -4 }, { 15687, 10, -4 }, { 5114, 10, -4 }, { 25097, 10, -4 }, { 35767, 10, -4 }, { -19899, 10, -4 }, { -21104, 10, -4 }, { -3031, 10, -3 }, { 6666, 10, -4 }, { 3388, 10, -4 }, { 12351, 10, -4 }, { 27914, 10, -4 }, { 35102, 10, -4 }, { 10385, 10, -4 }, { -32838, 10, -4 }, { -10911, 10, -4 }, { -32504, 10, -4 }, { -18751, 10, -4 } }, z { { -2163, 10, -4 }, { 8682, 10, -4 }, { 52, 10, -2 }, { 22298, 10, -4 }, { -5333, 10, -4 }, { 827, 10, -4 }, { 87, 10, -3 }, { -4425, 10, -4 }, { -4815, 10, -4 }, { 116, 10, -3 }, { -463, 10, -3 }, { 1454, 10, -4 }, { -1358, 10, -4 }, { 929, 10, -4 }, { 2328, 10, -4 }, { -1551, 10, -4 }, { 2684, 10, -4 }, { -9585, 10, -4 }, { -1118, 10, -4 }, { -13387, 10, -4 }, { -9154, 10, -4 }, { 11087, 10, -4 }, { -1617, 10, -3 }, { -3673, 10, -4 }, { -847, 10, -4 }, { 11691, 10, -4 }, { -1164, 10, -4 }, { 11785, 10, -4 }, { -2982, 10, -4 }, { -15701, 10, -4 }, { -15316, 10, -4 }, { 12057, 10, -4 }, { -911, 10, -4 }, { -15529, 10, -4 }, { -2501, 10, -4 }, { 1234, 10, -3 }, { -2733, 10, -4 }, { -807, 10, -4 }, { 9259, 10, -4 }, { -3888, 10, -4 }, { -725, 10, -3 }, { 11811, 10, -4 }, { -3466, 10, -4 }, { -12962, 10, -4 }, { 2131, 10, -4 }, { -19644, 10, -4 }, { -12108, 10, -4 }, { 10902, 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 "0002951900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451175, 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 { 30504, 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 { "117089 54 17913219658757575494", "12592606 108 18342737430435293447", "12596602 18 17917715725491635361", "13383661 66 16985485823995984166", "13533116 47 18201156654572790513", "13989917 61 18266181815284341239", "14123256 34 18411423912763156847", "14251740 57 18342453746858864337", "14251764 30 18060137618125697503", "14931854 50 17968100776392280799", "15183329 4 18261387833413460181", "15324115 91 15647042734169066153", "15721738 202 18131073727451313843", "20028762 73 18202002101220069839", "20645477 70 18333726953129235109", "221357 26 18409168787837467942", "23016692 55 18409733941652567805", "23569914 2 14566237240105339054", "239999 70 18335417993475385604", "2871803 45 18186802448482997712", "3004659 81 18260546728033923677", "3472631 163 11891343049257369113", "404807 78 16516265057775482947", "439807 62 18261393300226164287", "465052 167 18201722846772456741", "58260988 587 17560228275942749160", "6786 2 11554240700434151128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1944, 10, -2 }, { 294, 10, -2 }, { 109, 10, -2 }, { 4342, 10, -2 }, { 68, 10, -2 }, { -31, 10, -2 }, { -1217, 10, -2 }, { 408, 10, -2 }, { -188, 10, -2 }, { 3, 10, -2 }, { -122, 10, -2 }, { -26, 10, -2 }, { 93, 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 { 858059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 53, 24, 68, 29, 58, 6, 34, 49, 72, 4, 54, 67, 11, 21, 69, 26, 2, 64, 16, 51, 25, 31, 37, 5, 52, 19, 45, 35, 60, 56, 13, 36, 10, 46, 76, 28, 17, 14, 3, 20, 78, 9, 61, 39, 41, 77, 7, 55, 8, 27, 33, 50, 42, 66, 22, 70, 62, 12, 40, 32, 38, 57, 79, 18, 71, 48, 23, 43, 30, 63, 59, 65, 81, 74, 44, 75, 73, 47, 80 } } } } }, 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 -0.43", "14 0.28", "15 0.63", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "3 -0.65", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "3 8 12 13 hydrophobe", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }