PC-Compounds ::= { { id { id cid 71359984 }, 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 }, element { o, o, o, o, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 34, 12, 36, 11, 12, 6, 7, 11, 19, 9, 12, 20, 8, 21, 22, 10, 23, 24, 13, 14, 15, 25, 26, 16, 27, 17, 28, 29, 30, 31, 18, 32, 18, 33, 35 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 12, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { -13727, 10, -4 }, { 20552, 10, -4 }, { -12517, 10, -4 }, { 3799, 10, -4 }, { -8506, 10, -4 }, { 6816, 10, -4 }, { -14342, 10, -4 }, { -29611, 10, -4 }, { 14968, 10, -4 }, { -35083, 10, -4 }, { -11797, 10, -4 }, { 993, 10, -3 }, { 18336, 10, -4 }, { 19074, 10, -4 }, { -50176, 10, -4 }, { 25813, 10, -4 }, { 2655, 10, -3 }, { 2992, 10, -3 }, { -13729, 10, -4 }, { 10215, 10, -4 }, { -11698, 10, -4 }, { -10053, 10, -4 }, { -34154, 10, -4 }, { -32576, 10, -4 }, { -30438, 10, -4 }, { -32523, 10, -4 }, { 15315, 10, -4 }, { 16502, 10, -4 }, { -5304, 10, -3 }, { -53879, 10, -4 }, { -55163, 10, -4 }, { 28457, 10, -4 }, { 29719, 10, -4 }, { -15754, 10, -4 }, { 35738, 10, -4 }, { 2264, 10, -3 } }, y { { -20161, 10, -4 }, { -28595, 10, -4 }, { 2488, 10, -4 }, { -21007, 10, -4 }, { -9363, 10, -4 }, { -11454, 10, -4 }, { 2485, 10, -4 }, { 341, 10, -3 }, { 1381, 10, -4 }, { 15391, 10, -4 }, { -8082, 10, -4 }, { -20575, 10, -4 }, { 7631, 10, -4 }, { 6905, 10, -4 }, { 16528, 10, -4 }, { 19407, 10, -4 }, { 1868, 10, -3 }, { 24932, 10, -4 }, { -18404, 10, -4 }, { -17204, 10, -4 }, { 1439, 10, -4 }, { 11946, 10, -4 }, { -5821, 10, -4 }, { 4367, 10, -4 }, { 24631, 10, -4 }, { 14429, 10, -4 }, { 34, 10, -2 }, { 2399, 10, -4 }, { 17856, 10, -4 }, { 2514, 10, -3 }, { 7562, 10, -4 }, { 24261, 10, -4 }, { 23006, 10, -4 }, { -19266, 10, -4 }, { 34102, 10, -4 }, { -34598, 10, -4 } }, z { { 23437, 10, -4 }, { -8125, 10, -4 }, { 23658, 10, -4 }, { -21464, 10, -4 }, { 2676, 10, -4 }, { 9, 10, -2 }, { -5313, 10, -4 }, { -405, 10, -3 }, { 767, 10, -4 }, { -11817, 10, -4 }, { 17524, 10, -4 }, { -10896, 10, -4 }, { 12774, 10, -4 }, { -11363, 10, -4 }, { -10389, 10, -4 }, { 1265, 10, -3 }, { -11489, 10, -4 }, { 518, 10, -4 }, { -783, 10, -4 }, { 9666, 10, -4 }, { -15902, 10, -4 }, { -1798, 10, -4 }, { -7849, 10, -4 }, { 6452, 10, -4 }, { -8179, 10, -4 }, { -22432, 10, -4 }, { 22312, 10, -4 }, { -20898, 10, -4 }, { 93, 10, -4 }, { -16037, 10, -4 }, { -14207, 10, -4 }, { 21999, 10, -4 }, { -20934, 10, -4 }, { 32993, 10, -4 }, { 42, 10, -3 }, { -15597, 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 "0440DDF000000001" }, { 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 { 344513, 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 { 45788, 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 { "11578080 2 17829092858867018689", "12633257 1 16299208250811453912", "12716301 132 16878812438069997691", "12824470 246 10879449342540748637", "13134695 92 18124584289417564742", "13294875 104 17604988105091125587", "13681431 1 17983879790832832782", "14115302 16 17059192766862838183", "14614273 12 17482552288770561966", "14817 1 17170694433892450794", "15852999 172 18335699468151130313", "15906896 17 17899404565483554211", "16945 1 17974813277947663554", "17134986 127 18342733070009799052", "18186145 218 17631733893077676933", "18981168 100 17970660469721667065", "19765921 60 17273676840375310245", "20511035 2 18261667164510081890", "20671657 53 17626944180014444239", "21296965 12 18193846057140231578", "21503847 285 18048318843370070493", "21524375 3 18262779861413533389", "21947302 44 18335136449678731085", "23419403 2 18047507514734767250", "23493267 7 17749962170925944580", "23526113 38 17900271801111602247", "23557571 272 17605578728020144395", "238 59 18130797749695333101", "266924 78 17845113804330677455", "298252 57 18197756977171851193", "427121 178 17385724651963925985", "474 4 18040990709918644197", "7364860 26 18128807564897913780", "81228 2 17243048832183348475", "9999458 23 16951114076181121825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34695, 10, -2 }, { 59, 10, -1 }, { 289, 10, -2 }, { 206, 10, -2 }, { 684, 10, -2 }, { 8, 10, -1 }, { 81, 10, -2 }, { -595, 10, -2 }, { -157, 10, -2 }, { -127, 10, -2 }, { -75, 10, -2 }, { 17, 10, -2 }, { 88, 10, -2 }, { 162, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 704117, 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 { 2005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 76, 114, 40, 90, 32, 83, 89, 135, 128, 7, 126, 18, 107, 129, 94, 6, 115, 153, 96, 9, 46, 58, 86, 136, 4, 21, 41, 57, 36, 12, 147, 127, 120, 11, 70, 72, 34, 14, 13, 43, 29, 146, 15, 93, 149, 113, 99, 48, 54, 49, 139, 102, 150, 45, 82, 84, 2, 152, 52, 53, 22, 92, 87, 119, 33, 23, 8, 75, 19, 140, 132, 69, 50, 101, 95, 98, 80, 108, 117, 73, 60, 42, 131, 44, 109, 66, 121, 77, 55, 47, 138, 81, 3, 130, 148, 74, 59, 37, 143, 134, 142, 106, 105, 112, 124, 64, 118, 141, 27, 25, 67, 151, 133, 79, 85, 24, 78, 103, 28, 16, 88, 38, 125, 104, 26, 63, 111, 56, 110, 17, 65, 116, 20, 145, 51, 91, 35, 100, 137, 39, 10, 61, 31, 144, 97, 122, 71, 62, 5, 68, 30, 123 } } } } }, 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 { "21", "1 -0.65", "11 0.66", "12 0.66", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.5", "35 0.15", "36 0.5", "4 -0.57", "5 0.06", "6 0.2", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 11 anion", "3 2 4 12 anion", "5 5 6 7 8 10 hydrophobe", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }