PC-Compounds ::= { { id { id cid 69185488 }, 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 }, element { s, s, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 8, 16, 16, 17, 27, 10, 14, 16, 18, 7, 8, 28, 29, 9, 11, 30, 31, 10, 32, 12, 13, 33, 13, 34, 37, 15, 35, 36, 19, 20, 18, 21, 22, 25, 38, 26, 39, 23, 40, 24, 41, 24, 42, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -28315, 10, -4 }, { -12404, 10, -4 }, { 71304, 10, -4 }, { 13814, 10, -4 }, { -35037, 10, -4 }, { -29116, 10, -4 }, { -19943, 10, -4 }, { -37963, 10, -4 }, { -7146, 10, -4 }, { 1329, 10, -4 }, { -24264, 10, -4 }, { -299, 10, -3 }, { -15788, 10, -4 }, { 21962, 10, -4 }, { 35114, 10, -4 }, { -26116, 10, -4 }, { -18685, 10, -4 }, { -30914, 10, -4 }, { 4576, 10, -3 }, { 36694, 10, -4 }, { -13186, 10, -4 }, { -37866, 10, -4 }, { -20269, 10, -4 }, { -32451, 10, -4 }, { 57987, 10, -4 }, { 48921, 10, -4 }, { 59567, 10, -4 }, { -23149, 10, -4 }, { -35549, 10, -4 }, { -44066, 10, -4 }, { -44947, 10, -4 }, { -3592, 10, -4 }, { -34223, 10, -4 }, { 3041, 10, -4 }, { 23846, 10, -4 }, { 17189, 10, -4 }, { -19168, 10, -4 }, { 44648, 10, -4 }, { 28467, 10, -4 }, { -3676, 10, -4 }, { -47387, 10, -4 }, { -16187, 10, -4 }, { -37816, 10, -4 }, { 66277, 10, -4 }, { 50153, 10, -4 } }, y { { -14115, 10, -4 }, { 1052, 10, -3 }, { 7255, 10, -4 }, { -1162, 10, -3 }, { 4185, 10, -4 }, { -33462, 10, -4 }, { -25716, 10, -4 }, { -24753, 10, -4 }, { -222, 10, -2 }, { -15046, 10, -4 }, { -22075, 10, -4 }, { -11408, 10, -4 }, { -14921, 10, -4 }, { -4309, 10, -4 }, { -1224, 10, -4 }, { 448, 10, -4 }, { 21013, 10, -4 }, { 15966, 10, -4 }, { -10157, 10, -4 }, { 1057, 10, -3 }, { 32857, 10, -4 }, { 23042, 10, -4 }, { 39665, 10, -4 }, { 3484, 10, -3 }, { -7293, 10, -4 }, { 13435, 10, -4 }, { 4503, 10, -4 }, { -40329, 10, -4 }, { -39968, 10, -4 }, { -31323, 10, -4 }, { -1881, 10, -3 }, { -25144, 10, -4 }, { -24727, 10, -4 }, { -5867, 10, -4 }, { -10181, 10, -4 }, { 5189, 10, -4 }, { -12081, 10, -4 }, { -19391, 10, -4 }, { 17596, 10, -4 }, { 36677, 10, -4 }, { 19357, 10, -4 }, { 48851, 10, -4 }, { 40269, 10, -4 }, { -14246, 10, -4 }, { 22613, 10, -4 } }, z { { -26231, 10, -4 }, { -18517, 10, -4 }, { -12324, 10, -4 }, { 3035, 10, -4 }, { -7895, 10, -4 }, { -6074, 10, -4 }, { 3073, 10, -4 }, { -15022, 10, -4 }, { -1224, 10, -4 }, { 7234, 10, -4 }, { 15826, 10, -4 }, { 19988, 10, -4 }, { 24283, 10, -4 }, { 12188, 10, -4 }, { 5655, 10, -4 }, { -1677, 10, -3 }, { -6361, 10, -4 }, { -184, 10, -3 }, { 6858, 10, -4 }, { -1622, 10, -4 }, { -1199, 10, -4 }, { 8206, 10, -4 }, { 8735, 10, -4 }, { 1339, 10, -3 }, { 788, 10, -4 }, { -7692, 10, -4 }, { -6487, 10, -4 }, { -12231, 10, -4 }, { -3, 10, -4 }, { -21316, 10, -4 }, { -9043, 10, -4 }, { -11067, 10, -4 }, { 19273, 10, -4 }, { 27095, 10, -4 }, { 21273, 10, -4 }, { 14946, 10, -4 }, { 34207, 10, -4 }, { 12479, 10, -4 }, { -2659, 10, -4 }, { -4781, 10, -4 }, { 11919, 10, -4 }, { 12869, 10, -4 }, { 21122, 10, -4 }, { 1718, 10, -4 }, { -13364, 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 "041FAFD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669414, 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 { 3052, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10291535 26 18409447007466468834", "11578080 2 18056784068864201518", "11607047 403 18127708024286749111", "12156800 1 17758727409024261461", "12788726 201 18338220635777209587", "13761468 95 18043523920099512148", "13994607 96 18113339700064532587", "14123250 116 18335975381240131641", "14187579 7 18341611577093193520", "14713325 29 18341892987281332719", "15021287 119 17318150746312111570", "15183329 4 17967808337524658166", "16994733 274 14419502899288829991", "17492 54 17751051740041937047", "19930381 70 17404005420028753873", "20642791 239 17969757809899467173", "20764821 26 18265336277720283800", "20775438 99 16539295655448005671", "21756936 100 18338798910084123016", "22907989 373 18409163350530255658", "3610482 184 18335437742156863548", "394222 165 17028213945398921843", "437795 83 18191595344977302300", "50150288 127 17471913280906089356", "5171179 24 18058164119224041536", "531348 171 18201722812988218390", "57527573 199 14653409325777019051", "57527585 103 17241065286915193427", "6034566 193 18118395151719617525", "6700243 42 17698760160799206566", "7288768 16 17969512515273655193", "9896288 288 18127985113733118473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54522, 10, -2 }, { 114, 10, -1 }, { 441, 10, -2 }, { 209, 10, -2 }, { 2725, 10, -2 }, { 25, 10, -1 }, { -12, 10, -2 }, { 191, 10, -2 }, { -363, 10, -2 }, { -693, 10, -2 }, { 95, 10, -2 }, { -179, 10, -2 }, { -77, 10, -2 }, { -205, 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 { 1162625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 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, 2, 73, 97, 96, 109, 15, 99, 78, 66, 10, 30, 94, 50, 89, 56, 86, 79, 93, 80, 111, 47, 60, 38, 69, 24, 64, 27, 34, 113, 12, 36, 61, 37, 23, 54, 55, 13, 119, 44, 45, 110, 83, 98, 88, 29, 84, 74, 16, 7, 6, 118, 107, 40, 4, 20, 117, 28, 35, 63, 26, 108, 57, 5, 116, 8, 48, 92, 103, 18, 9, 81, 3, 52, 33, 43, 82, 115, 53, 31, 101, 14, 112, 58, 71, 104, 62, 91, 46, 17, 75, 22, 102, 85, 106, 32, 68, 77, 51, 59, 39, 67, 87, 21, 42, 70, 41, 25, 100, 105, 65, 49, 90, 19, 72, 95, 11, 76, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.29", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.14", "16 0.43", "17 0.04", "18 0.23", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.19", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 0.14", "7 -0.14", "8 0.23", "9 -0.15" } }, { 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 { "6", "1 4 acceptor", "1 5 acceptor", "5 2 5 16 17 18 rings", "6 15 19 20 25 26 27 rings", "6 17 18 21 22 23 24 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }