PC-Compounds ::= { { id { id cid 53092422 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 16, 10, 11, 13, 23, 9, 13, 14, 8, 9, 12, 23, 39, 10, 15, 32, 33, 12, 19, 18, 15, 16, 34, 35, 21, 18, 20, 22, 36, 20, 37, 38, 40, 41, 42, 43, 44, 45, 24, 26, 46, 26, 27, 28, 47, 29, 48, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 23, lbottom 46, right 26, rtop 47, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 21151, 10, -4 }, { -27486, 10, -4 }, { -5084, 10, -4 }, { -8112, 10, -4 }, { 6264, 10, -4 }, { -5413, 10, -4 }, { -13273, 10, -4 }, { -16819, 10, -4 }, { 5318, 10, -4 }, { -29251, 10, -4 }, { -34166, 10, -4 }, { -27219, 10, -4 }, { -4813, 10, -4 }, { 18977, 10, -4 }, { -17249, 10, -4 }, { 28191, 10, -4 }, { -48125, 10, -4 }, { -34198, 10, -4 }, { -48094, 10, -4 }, { -55073, 10, -4 }, { 42665, 10, -4 }, { -55593, 10, -4 }, { -4807, 10, -4 }, { 9569, 10, -4 }, { 33589, 10, -4 }, { 19158, 10, -4 }, { 38473, 10, -4 }, { 42362, 10, -4 }, { 52132, 10, -4 }, { 56021, 10, -4 }, { 60907, 10, -4 }, { -37946, 10, -4 }, { -31252, 10, -4 }, { 20777, 10, -4 }, { -26401, 10, -4 }, { -2949, 10, -3 }, { -53651, 10, -4 }, { -65925, 10, -4 }, { -8938, 10, -4 }, { 48745, 10, -4 }, { 45279, 10, -4 }, { 45411, 10, -4 }, { -55492, 10, -4 }, { -51074, 10, -4 }, { -66031, 10, -4 }, { 11704, 10, -4 }, { 16537, 10, -4 }, { 32051, 10, -4 }, { 38733, 10, -4 }, { 55944, 10, -4 }, { 62855, 10, -4 }, { 71543, 10, -4 } }, y { { 22186, 10, -4 }, { 7328, 10, -4 }, { 59682, 10, -4 }, { -38377, 10, -4 }, { 41066, 10, -4 }, { 20701, 10, -4 }, { -16227, 10, -4 }, { 27111, 10, -4 }, { 27866, 10, -4 }, { 18697, 10, -4 }, { -4111, 10, -4 }, { -15845, 10, -4 }, { 48042, 10, -4 }, { 46308, 10, -4 }, { 39867, 10, -4 }, { 37758, 10, -4 }, { -2712, 10, -3 }, { -27348, 10, -4 }, { -3881, 10, -4 }, { -15387, 10, -4 }, { 40432, 10, -4 }, { -39419, 10, -4 }, { -27082, 10, -4 }, { -23421, 10, -4 }, { -30075, 10, -4 }, { -32573, 10, -4 }, { -17011, 10, -4 }, { -40773, 10, -4 }, { -14644, 10, -4 }, { -38408, 10, -4 }, { -25344, 10, -4 }, { 24317, 10, -4 }, { 15783, 10, -4 }, { 56537, 10, -4 }, { 44586, 10, -4 }, { -36775, 10, -4 }, { 5157, 10, -4 }, { -15071, 10, -4 }, { -7432, 10, -4 }, { 33632, 10, -4 }, { 50676, 10, -4 }, { 39106, 10, -4 }, { -46661, 10, -4 }, { -44009, 10, -4 }, { -37208, 10, -4 }, { -13297, 10, -4 }, { -42698, 10, -4 }, { -8398, 10, -4 }, { -5102, 10, -3 }, { -4476, 10, -4 }, { -46737, 10, -4 }, { -23503, 10, -4 } }, z { { 9343, 10, -4 }, { -7862, 10, -4 }, { -8223, 10, -4 }, { 4024, 10, -4 }, { 154, 10, -4 }, { 4499, 10, -4 }, { -1985, 10, -4 }, { 102, 10, -4 }, { 4298, 10, -4 }, { 373, 10, -4 }, { -4229, 10, -4 }, { -1291, 10, -4 }, { -4354, 10, -4 }, { 98, 10, -3 }, { -4173, 10, -4 }, { 5639, 10, -4 }, { 3117, 10, -4 }, { 2382, 10, -4 }, { -3493, 10, -4 }, { 18, 10, -3 }, { 7669, 10, -4 }, { 7039, 10, -4 }, { 614, 10, -4 }, { -1255, 10, -4 }, { -842, 10, -4 }, { 795, 10, -4 }, { -631, 10, -4 }, { -26, 10, -2 }, { -2181, 10, -4 }, { -415, 10, -3 }, { -394, 10, -3 }, { -3241, 10, -4 }, { 10777, 10, -4 }, { -2019, 10, -4 }, { -756, 10, -3 }, { 4774, 10, -4 }, { -5838, 10, -4 }, { 679, 10, -4 }, { -4726, 10, -4 }, { 1612, 10, -4 }, { 4811, 10, -4 }, { 18185, 10, -4 }, { -1169, 10, -4 }, { 15898, 10, -4 }, { 9512, 10, -4 }, { -4482, 10, -4 }, { 3773, 10, -4 }, { 907, 10, -4 }, { -2802, 10, -4 }, { -1972, 10, -4 }, { -552, 10, -3 }, { -5137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A204600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916534, 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 { 40684, 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 { "100830 39 17906454330069256382", "10290309 65 18122052375884505276", "1100329 8 18267588996830614449", "11059845 2 17253402636856493018", "138480 1 18410855507636676111", "14028597 1 17340439268931313443", "14647877 51 18411697720563659746", "14932702 115 17840301121940393216", "14937079 2 18411422800783300051", "15320467 1 18194681694936365628", "15326923 133 18202556268972341704", "15400415 2 17329992907671878309", "15721738 15 15029181401031520998", "15927050 60 17837212949485510470", "15968369 26 18045773756780612293", "16993438 75 17831310401615194154", "20028762 73 17621597641346502437", "20101258 96 18337962177598641347", "21033650 10 17830767282075567374", "21133410 171 14887305896819523720", "21133410 221 17408192004305127546", "21344244 246 18052804026330696143", "23516275 137 17828502575467614785", "23559900 14 18410003352235468427", "4394409 98 16817960817561399204", "463206 1 18123474878180587744", "550186 7 17840872876113204278", "6700243 42 17843151167037459582", "9961470 85 18341039740710174609", "9980921 221 17905914495672242038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 1211, 10, -2 }, { 1008, 10, -2 }, { 78, 10, -2 }, { 164, 10, -2 }, { 1031, 10, -2 }, { 4, 10, -2 }, { -1682, 10, -2 }, { -9, 10, -2 }, { 621, 10, -2 }, { -25, 10, -2 }, { 3, 10, -2 }, { 24, 10, -2 }, { 247, 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 { 1311158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 54, 21, 48, 51, 15, 83, 44, 40, 42, 67, 78, 30, 56, 12, 50, 35, 37, 14, 41, 24, 23, 75, 66, 70, 84, 19, 32, 9, 13, 6, 61, 45, 46, 76, 85, 33, 4, 22, 27, 43, 62, 34, 72, 81, 17, 65, 60, 47, 64, 52, 58, 18, 25, 63, 49, 3, 28, 2, 59, 7, 31, 29, 10, 38, 16, 11, 74, 73, 39, 82, 69, 55, 57, 20, 79, 80, 36, 26, 5, 8, 68, 71, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.24", "10 0.42", "11 0.08", "12 0.12", "13 0.62", "14 -0.04", "15 -0.14", "16 -0.04", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.14", "22 0.14", "23 0.62", "24 -0.14", "25 0.03", "26 -0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 -0.55", "8 0.03", "9 0.65" } }, { 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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 9 14 16 rings", "6 11 12 17 18 19 20 rings", "6 25 27 28 29 30 31 rings", "6 5 6 8 9 13 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }