PC-Compounds ::= { { id { id cid 19792003 }, 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, 53, 54, 55 }, element { n, n, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 29, 30, 30, 30 }, aid2 { 8, 10, 13, 13, 24, 24, 25, 6, 28, 7, 28, 7, 55, 9, 31, 32, 12, 33, 34, 11, 35, 36, 14, 15, 17, 37, 38, 21, 18, 39, 19, 40, 18, 19, 20, 41, 42, 43, 44, 45, 22, 23, 25, 46, 26, 28, 27, 47, 30, 48, 29, 49, 29, 50, 51, 52, 53, 54 }, order { single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 27748, 10, -4 }, { 28413, 10, -4 }, { 39386, 10, -4 }, { -27664, 10, -4 }, { -28829, 10, -4 }, { -20619, 10, -4 }, { -21024, 10, -4 }, { 31051, 10, -4 }, { 45255, 10, -4 }, { 20294, 10, -4 }, { 551, 10, -3 }, { 49054, 10, -4 }, { 31629, 10, -4 }, { -1814, 10, -4 }, { -643, 10, -4 }, { -21802, 10, -4 }, { 63, 10, -1 }, { -15529, 10, -4 }, { -14359, 10, -4 }, { -3603, 10, -3 }, { 38672, 10, -4 }, { -41193, 10, -4 }, { -44733, 10, -4 }, { 32525, 10, -4 }, { 42305, 10, -4 }, { -54975, 10, -4 }, { -58515, 10, -4 }, { -32586, 10, -4 }, { -63636, 10, -4 }, { 2911, 10, -3 }, { 29353, 10, -4 }, { 24254, 10, -4 }, { 52552, 10, -4 }, { 46166, 10, -4 }, { 22509, 10, -4 }, { 23503, 10, -4 }, { 4864, 10, -3 }, { 41835, 10, -4 }, { 2925, 10, -4 }, { 4898, 10, -4 }, { 63625, 10, -4 }, { 65525, 10, -4 }, { 70509, 10, -4 }, { -21185, 10, -4 }, { -19101, 10, -4 }, { 41534, 10, -4 }, { -40939, 10, -4 }, { 47843, 10, -4 }, { -59148, 10, -4 }, { -6526, 10, -3 }, { -74366, 10, -4 }, { 21106, 10, -4 }, { 37919, 10, -4 }, { 25739, 10, -4 }, { -15286, 10, -4 } }, y { { 5831, 10, -4 }, { -17442, 10, -4 }, { -32643, 10, -4 }, { -13934, 10, -4 }, { 811, 10, -3 }, { -10437, 10, -4 }, { 253, 10, -3 }, { 17049, 10, -4 }, { 21908, 10, -4 }, { 8321, 10, -4 }, { 7026, 10, -4 }, { 34115, 10, -4 }, { -7227, 10, -4 }, { 18189, 10, -4 }, { -5319, 10, -4 }, { 4631, 10, -4 }, { 39111, 10, -4 }, { 16987, 10, -4 }, { -6522, 10, -4 }, { 3386, 10, -4 }, { -9104, 10, -4 }, { 204, 10, -4 }, { 5442, 10, -4 }, { -29643, 10, -4 }, { -22092, 10, -4 }, { -912, 10, -4 }, { 4327, 10, -4 }, { -1992, 10, -4 }, { 115, 10, -3 }, { -41049, 10, -4 }, { 15028, 10, -4 }, { 25397, 10, -4 }, { 13933, 10, -4 }, { 24476, 10, -4 }, { 18406, 10, -4 }, { 1673, 10, -4 }, { 31541, 10, -4 }, { 42189, 10, -4 }, { 27883, 10, -4 }, { -1407, 10, -3 }, { 42072, 10, -4 }, { 47817, 10, -4 }, { 31362, 10, -4 }, { 25783, 10, -4 }, { -16216, 10, -4 }, { -1367, 10, -4 }, { 7928, 10, -4 }, { -24455, 10, -4 }, { -3376, 10, -4 }, { 5931, 10, -4 }, { 283, 10, -4 }, { -38333, 10, -4 }, { -43965, 10, -4 }, { -49651, 10, -4 }, { -17207, 10, -4 } }, z { { 4992, 10, -4 }, { 9986, 10, -4 }, { -5155, 10, -4 }, { -18999, 10, -4 }, { -24047, 10, -4 }, { -29854, 10, -4 }, { -3322, 10, -3 }, { -3463, 10, -4 }, { -708, 10, -4 }, { 17345, 10, -4 }, { 14933, 10, -4 }, { -9126, 10, -4 }, { 1667, 10, -4 }, { 1111, 10, -3 }, { 16556, 10, -4 }, { 10475, 10, -4 }, { -5684, 10, -4 }, { 8871, 10, -4 }, { 14318, 10, -4 }, { 8161, 10, -4 }, { -10128, 10, -4 }, { -4426, 10, -4 }, { 18893, 10, -4 }, { 6037, 10, -4 }, { -13043, 10, -4 }, { -6267, 10, -4 }, { 17051, 10, -4 }, { -15761, 10, -4 }, { 4473, 10, -4 }, { 15014, 10, -4 }, { -14102, 10, -4 }, { -1318, 10, -4 }, { -2515, 10, -4 }, { 993, 10, -3 }, { 21099, 10, -4 }, { 25473, 10, -4 }, { -19772, 10, -4 }, { -7441, 10, -4 }, { 9875, 10, -4 }, { 19774, 10, -4 }, { 4836, 10, -4 }, { -11818, 10, -4 }, { -7529, 10, -4 }, { 5887, 10, -4 }, { 15662, 10, -4 }, { -17109, 10, -4 }, { 2878, 10, -3 }, { -22068, 10, -4 }, { -16003, 10, -4 }, { 25411, 10, -4 }, { 3041, 10, -4 }, { 21969, 10, -4 }, { 20807, 10, -4 }, { 9149, 10, -4 }, { -35203, 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 "012E008300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88325, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40731, 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 { "10369192 42 17898016965072822844", "10498660 4 14707218677542498831", "10670039 82 14707496819698720078", "11135609 12 17131277835980508646", "11135926 11 18339640139890921812", "11377469 6 17984708805673501554", "11991303 11 17752215144040681006", "12422481 6 17273705243679905963", "12633257 1 16486967376188348025", "12788726 201 17131287791139973905", "13150687 139 18129400327390715148", "13726171 33 16844180123697434728", "13911987 19 18119262889758748264", "14840074 17 17988652912669750221", "14910302 57 17313105216010952947", "15001296 14 18131641097026387686", "15537594 2 17846501473445191305", "1813 80 18200588099380670817", "18681886 176 15913052079134682672", "19319366 153 18413108381319026290", "20511986 3 17846493738388757832", "235170 7 17241053097766274235", "23522609 53 17701851871511582457", "3004659 81 17917435272184169730", "338550 245 17489029232243748343", "46194498 28 18334292046254902500", "463206 1 18060412525981660562", "504843 32 17828207924459283704", "5265222 85 16199313264231121177", "5895379 119 15068895292716741646", "6669772 16 18260833734606966706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58252, 10, -2 }, { 1394, 10, -2 }, { 374, 10, -2 }, { 248, 10, -2 }, { 429, 10, -2 }, { 125, 10, -2 }, { -184, 10, -2 }, { -54, 10, -1 }, { -138, 10, -2 }, { -1093, 10, -2 }, { 2, 10, -1 }, { 254, 10, -2 }, { 4, 10, -1 }, { -145, 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 { 1260708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 18, 40, 78, 75, 104, 31, 60, 7, 72, 112, 24, 49, 36, 80, 103, 71, 20, 67, 114, 117, 109, 61, 84, 8, 66, 34, 120, 106, 19, 119, 46, 37, 44, 94, 10, 115, 110, 105, 124, 83, 85, 123, 52, 89, 76, 63, 90, 35, 41, 43, 48, 50, 11, 122, 62, 95, 16, 14, 33, 55, 27, 53, 47, 113, 56, 51, 65, 26, 79, 93, 59, 96, 25, 42, 81, 116, 68, 118, 88, 99, 32, 102, 2, 107, 111, 126, 91, 29, 3, 74, 21, 86, 98, 5, 28, 87, 70, 39, 12, 6, 82, 45, 69, 38, 97, 121, 77, 15, 108, 13, 58, 57, 92, 23, 125, 22, 9, 30, 64, 73, 17, 100, 54, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.84", "10 0.51", "11 -0.14", "13 0.41", "14 -0.15", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "21 -0.15", "22 0.05", "23 -0.15", "24 0.48", "25 0.16", "26 -0.15", "27 -0.15", "28 0.46", "29 -0.15", "3 -0.62", "30 0.14", "39 0.15", "4 -0.71", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "55 0.27", "6 0.57", "7 -0.42", "8 0.37" } }, { 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 { 8, 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 17 hydrophobe", "3 1 2 13 cation", "3 2 3 24 cation", "3 4 5 28 cation", "5 4 5 6 7 28 rings", "6 11 14 15 16 18 19 rings", "6 2 3 13 21 24 25 rings", "6 20 22 23 26 27 29 rings" } } }, count { heavy-atom 30, 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 2 } } }