PC-Compounds ::= { { id { id cid 70401744 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 24, 24, 24 }, aid2 { 8, 9, 13, 24, 22, 39, 23, 40, 22, 23, 8, 11, 12, 25, 26, 10, 16, 17, 18, 14, 27, 15, 28, 14, 15, 29, 30, 22, 23, 19, 31, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -631, 10, -4 }, { 61679, 10, -4 }, { -15557, 10, -4 }, { -33029, 10, -4 }, { 2886, 10, -4 }, { -4218, 10, -3 }, { 20518, 10, -4 }, { 5635, 10, -4 }, { -13747, 10, -4 }, { -22112, 10, -4 }, { 27124, 10, -4 }, { 27745, 10, -4 }, { 48183, 10, -4 }, { 40956, 10, -4 }, { 41578, 10, -4 }, { -18158, 10, -4 }, { -2817, 10, -3 }, { -23967, 10, -4 }, { -36085, 10, -4 }, { -3188, 10, -3 }, { -37939, 10, -4 }, { -8891, 10, -4 }, { -324, 10, -2 }, { 68444, 10, -4 }, { 2942, 10, -4 }, { 2716, 10, -4 }, { 21588, 10, -4 }, { 22718, 10, -4 }, { 46046, 10, -4 }, { 46569, 10, -4 }, { -2673, 10, -3 }, { -19331, 10, -4 }, { -40772, 10, -4 }, { -33327, 10, -4 }, { -44093, 10, -4 }, { 65204, 10, -4 }, { 67504, 10, -4 }, { 79092, 10, -4 }, { -9777, 10, -4 }, { -42288, 10, -4 } }, y { { 445, 10, -4 }, { 3252, 10, -4 }, { -38248, 10, -4 }, { -24473, 10, -4 }, { -25641, 10, -4 }, { -13595, 10, -4 }, { 6638, 10, -4 }, { 7836, 10, -4 }, { -2462, 10, -4 }, { 9458, 10, -4 }, { 1373, 10, -3 }, { -1587, 10, -4 }, { 4371, 10, -4 }, { 12597, 10, -4 }, { -2721, 10, -4 }, { -15188, 10, -4 }, { 11428, 10, -4 }, { 18764, 10, -4 }, { 22705, 10, -4 }, { 3004, 10, -3 }, { 32011, 10, -4 }, { -26556, 10, -4 }, { -17474, 10, -4 }, { -5331, 10, -4 }, { 18461, 10, -4 }, { 4249, 10, -4 }, { 20157, 10, -4 }, { -7195, 10, -4 }, { 18141, 10, -4 }, { -929, 10, -3 }, { 4399, 10, -4 }, { 17368, 10, -4 }, { 2426, 10, -3 }, { 37286, 10, -4 }, { 40796, 10, -4 }, { -15737, 10, -4 }, { -1744, 10, -4 }, { -5018, 10, -4 }, { -46002, 10, -4 }, { -26088, 10, -4 } }, z { { 676, 10, -3 }, { 2118, 10, -4 }, { 3417, 10, -4 }, { -12987, 10, -4 }, { 7946, 10, -4 }, { 4774, 10, -4 }, { -2031, 10, -4 }, { -3513, 10, -4 }, { 3359, 10, -4 }, { 105, 10, -3 }, { 8002, 10, -4 }, { -10672, 10, -4 }, { 751, 10, -4 }, { 9392, 10, -4 }, { -9282, 10, -4 }, { 2355, 10, -4 }, { -11359, 10, -4 }, { 11273, 10, -4 }, { -13545, 10, -4 }, { 9087, 10, -4 }, { -3322, 10, -4 }, { 4893, 10, -4 }, { -1408, 10, -4 }, { -7057, 10, -4 }, { -2877, 10, -4 }, { -13489, 10, -4 }, { 14797, 10, -4 }, { -18509, 10, -4 }, { 17229, 10, -4 }, { -16323, 10, -4 }, { -19528, 10, -4 }, { 21008, 10, -4 }, { -23218, 10, -4 }, { 17047, 10, -4 }, { -5026, 10, -4 }, { -5969, 10, -4 }, { -17363, 10, -4 }, { -4524, 10, -4 }, { 5058, 10, -4 }, { -15797, 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 "04323ED000000001" }, { 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 { 873402, 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 { 50877, 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 { "10165383 225 18265338309361218017", "105312 117 18115303363244143077", "11545043 162 18343863329783025272", "11796584 16 18410578341414503246", "12107183 9 18117832197702505986", "12403259 415 18201435913420060600", "12500047 106 18409729547869310160", "12643181 29 18338238147187186886", "12788726 201 18191318275792310005", "12954195 1 18341609313460065111", "13140716 1 17902800987251420691", "13583140 156 17846775209233856172", "14142880 1 18259983748015848677", "14251740 79 18411980282109158547", "14251751 93 18411139125691330151", "14713325 29 18260554420140957723", "15021287 119 17095246904542354380", "15042514 8 18118973722358246379", "15230672 131 18117843201636428494", "16752209 62 18262223521483216075", "167882 2 17901377892824162087", "17844677 252 18338804511233387492", "20510252 161 18340485668427137193", "21033648 29 18338790118234087272", "21065201 7 18410568522586105760", "21236236 1 18410012139347548900", "21279426 13 18269563737252763350", "21756936 100 17702672034297838513", "22122407 14 15357699669408763645", "23402539 116 18340763853358594279", "23557571 272 18342741848970411380", "23559900 14 18197211658365310672", "23566358 2 18270968929823431759", "25147074 1 18115853140516978155", "283562 15 18409163346815855419", "350125 39 18409168775464301755", "4015057 19 17560791143964847688", "4214541 1 18411702088862190080", "469060 322 18114760303901285513", "508706 21 18409459089442009862", "5104073 3 18273212006990919600", "5283173 99 18413106152473755216", "5385378 56 18048043965009309841", "559249 180 18334853884286885498", "59755656 215 18411419505504439807", "59755656 520 18340206284957243493", "81228 2 18265621072790460489", "9709674 26 18271249438469235430", "9862522 239 17604983728614630565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45869, 10, -2 }, { 1163, 10, -2 }, { 364, 10, -2 }, { 114, 10, -2 }, { 2036, 10, -2 }, { 193, 10, -2 }, { 16, 10, -2 }, { -355, 10, -2 }, { 193, 10, -2 }, { -599, 10, -2 }, { -46, 10, -2 }, { -29, 10, -2 }, { -27, 10, -2 }, { 55, 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 { 984081, 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 { 2523, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 21, 12, 18, 23, 27, 4, 29, 15, 10, 16, 22, 26, 9, 28, 25, 11, 19, 7, 8, 17, 3, 2, 13, 30, 5, 14, 6, 20 } } } } }, 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 { "35", "1 -0.36", "10 0.03", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.71", "23 0.71", "24 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.5", "4 -0.65", "40 0.5", "5 -0.57", "6 -0.57", "7 -0.14", "8 0.42", "9 0.05" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 5 22 anion", "3 4 6 23 anion", "6 10 17 18 19 20 21 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 } } }