PC-Compounds ::= { { id { id cid 57345716 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 9, 15, 16, 29, 10, 11, 13, 12, 14, 16, 18, 27, 21, 29, 54, 33, 34, 10, 11, 12, 35, 36, 37, 38, 39, 40, 18, 41, 42, 19, 20, 43, 17, 21, 17, 22, 23, 44, 45, 46, 47, 48, 49, 24, 25, 50, 26, 51, 25, 52, 53, 28, 55, 28, 56, 57, 30, 31, 32, 33, 58, 34, 59, 60, 61 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -14245, 10, -4 }, { -52819, 10, -4 }, { 12218, 10, -4 }, { 1364, 10, -4 }, { -37071, 10, -4 }, { 33706, 10, -4 }, { 351, 10, -3 }, { 51528, 10, -4 }, { -12805, 10, -4 }, { -8376, 10, -4 }, { 1149, 10, -4 }, { -24578, 10, -4 }, { 14332, 10, -4 }, { -45496, 10, -4 }, { -18662, 10, -4 }, { -41621, 10, -4 }, { -32035, 10, -4 }, { 24572, 10, -4 }, { -58409, 10, -4 }, { -48345, 10, -4 }, { -9787, 10, -4 }, { -36552, 10, -4 }, { 24177, 10, -4 }, { -14285, 10, -4 }, { -27626, 10, -4 }, { 33772, 10, -4 }, { 42871, 10, -4 }, { 43333, 10, -4 }, { 13427, 10, -4 }, { 26653, 10, -4 }, { 38264, 10, -4 }, { 27465, 10, -4 }, { 50343, 10, -4 }, { 40027, 10, -4 }, { -4129, 10, -4 }, { -16015, 10, -4 }, { 893, 10, -3 }, { 1277, 10, -4 }, { -24007, 10, -4 }, { -24591, 10, -4 }, { 13297, 10, -4 }, { 18191, 10, -4 }, { -40144, 10, -4 }, { -65126, 10, -4 }, { -56307, 10, -4 }, { -63963, 10, -4 }, { -54572, 10, -4 }, { -39023, 10, -4 }, { -5361, 10, -3 }, { -46906, 10, -4 }, { 16679, 10, -4 }, { -8121, 10, -4 }, { -31094, 10, -4 }, { 5969, 10, -4 }, { 33799, 10, -4 }, { 50102, 10, -4 }, { 50906, 10, -4 }, { 38078, 10, -4 }, { 18805, 10, -4 }, { 5969, 10, -3 }, { 412, 10, -2 } }, y { { -3279, 10, -4 }, { -655, 10, -3 }, { -4219, 10, -3 }, { 26007, 10, -4 }, { 10473, 10, -4 }, { 24362, 10, -4 }, { -22723, 10, -4 }, { -24934, 10, -4 }, { 1022, 10, -3 }, { 20546, 10, -4 }, { 13246, 10, -4 }, { 14739, 10, -4 }, { 28084, 10, -4 }, { 2085, 10, -3 }, { -12731, 10, -4 }, { -2758, 10, -4 }, { -12962, 10, -4 }, { 33261, 10, -4 }, { 22207, 10, -4 }, { 17897, 10, -4 }, { -22621, 10, -4 }, { -23187, 10, -4 }, { 46571, 10, -4 }, { -32719, 10, -4 }, { -33005, 10, -4 }, { 51036, 10, -4 }, { 29065, 10, -4 }, { 4218, 10, -3 }, { -32162, 10, -4 }, { -29668, 10, -4 }, { -34374, 10, -4 }, { -22599, 10, -4 }, { -31766, 10, -4 }, { -20518, 10, -4 }, { 15906, 10, -4 }, { 2771, 10, -3 }, { 6004, 10, -4 }, { 14402, 10, -4 }, { 10058, 10, -4 }, { 25561, 10, -4 }, { 35484, 10, -4 }, { 19001, 10, -4 }, { 30407, 10, -4 }, { 13651, 10, -4 }, { 23458, 10, -4 }, { 31044, 10, -4 }, { 9023, 10, -4 }, { 16356, 10, -4 }, { 26327, 10, -4 }, { -23603, 10, -4 }, { 53407, 10, -4 }, { -407, 10, -2 }, { -40918, 10, -4 }, { -14823, 10, -4 }, { 61398, 10, -4 }, { 21762, 10, -4 }, { 45438, 10, -4 }, { -39883, 10, -4 }, { -18946, 10, -4 }, { -35207, 10, -4 }, { -15131, 10, -4 } }, z { { -8324, 10, -4 }, { -3554, 10, -4 }, { 10365, 10, -4 }, { -4266, 10, -4 }, { -711, 10, -4 }, { 3635, 10, -4 }, { 47, 10, -3 }, { -14742, 10, -4 }, { -3109, 10, -4 }, { -13936, 10, -4 }, { 3161, 10, -4 }, { 5633, 10, -4 }, { -10604, 10, -4 }, { -6466, 10, -4 }, { 562, 10, -4 }, { -185, 10, -4 }, { 4648, 10, -4 }, { -856, 10, -4 }, { 1499, 10, -4 }, { -2114, 10, -3 }, { 4742, 10, -4 }, { 13024, 10, -4 }, { 2973, 10, -4 }, { 13241, 10, -4 }, { 17365, 10, -4 }, { 11993, 10, -4 }, { 1239, 10, -3 }, { 1684, 10, -3 }, { 341, 10, -3 }, { -29, 10, -2 }, { 3132, 10, -4 }, { -14846, 10, -4 }, { -3135, 10, -4 }, { -2031, 10, -3 }, { -22938, 10, -4 }, { -17115, 10, -4 }, { 472, 10, -4 }, { 14051, 10, -4 }, { 15539, 10, -4 }, { 7347, 10, -4 }, { -18656, 10, -4 }, { -15446, 10, -4 }, { -6016, 10, -4 }, { 389, 10, -4 }, { 12178, 10, -4 }, { -184, 10, -3 }, { -226, 10, -2 }, { -26687, 10, -4 }, { -2575, 10, -3 }, { 16294, 10, -4 }, { -863, 10, -4 }, { 17117, 10, -4 }, { 23953, 10, -4 }, { -5412, 10, -4 }, { 1524, 10, -3 }, { 15868, 10, -4 }, { 23877, 10, -4 }, { 12474, 10, -4 }, { -20243, 10, -4 }, { 1169, 10, -4 }, { -29656, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036B06B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1183645, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 65996, 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 { "10050765 1 18412823595676657669", "10290309 65 18052822734643877552", "10305334 12 17534309466164294104", "1100329 8 18263936440688255795", "11049842 53 18042984231309762004", "11513181 2 18198621223392431094", "12156800 1 15865170409233641542", "12422481 6 18119798369158704648", "12788726 201 17759527664220785490", "12925494 130 18409448107157561665", "14394314 77 17977674099813610592", "14844126 61 16896511586112075696", "14932702 115 18118432625065863694", "15320294 125 17467330654418081384", "15351339 4 17756423755605967154", "15439362 3 18409721834019187853", "15775530 1 18189633798393564587", "15927050 60 18269837695150378759", "15968369 26 18117279361959275286", "16728300 4 17393022350744369979", "19311894 1 16468689889827103766", "20028762 73 16396929812094774771", "20587220 46 15895222394325879885", "20642791 35 18338797801866372895", "229767 44 17474386254871789208", "23559900 14 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} }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1435169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3542, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 30, 17, 9, 26, 18, 15, 33, 13, 27, 36, 19, 5, 10, 12, 6, 25, 28, 35, 16, 21, 20, 4, 8, 14, 32, 34, 23, 24, 37, 29, 22, 7, 31, 2, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.34", "10 0.21", "11 0.21", "12 0.3", "13 0.41", "14 0.3", "15 0.08", "16 0.54", "17 0.09", "18 0.17", "2 -0.57", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.54", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.16", "34 0.16", "4 -0.69", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "7 -0.55", "8 -0.62", "9 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 14 19 20 hydrophobe", "4 4 9 10 11 rings", "6 15 17 21 22 24 25 rings", "6 6 18 23 26 27 28 rings", "6 8 30 31 32 33 34 rings", "7 1 5 9 12 15 16 17 rings" } } }, count { heavy-atom 34, 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 } } }