PC-Compounds ::= { { id { id cid 51665728 }, 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 }, element { s, o, o, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 8, 12, 23, 23, 8, 13, 8, 9, 11, 9, 14, 15, 10, 16, 17, 24, 20, 25, 26, 23, 27, 28, 13, 18, 19, 16, 29, 17, 30, 31, 32, 21, 33, 22, 34, 35, 36, 37, 22, 38, 39 }, order { single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 8, lbottom 11, right 9, rtop 6, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { 20589, 10, -4 }, { 22725, 10, -4 }, { 40726, 10, -4 }, { 8662, 10, -4 }, { 8578, 10, -4 }, { -16504, 10, -4 }, { -39732, 10, -4 }, { 11817, 10, -4 }, { -4277, 10, -4 }, { -52143, 10, -4 }, { 20061, 10, -4 }, { 20317, 10, -4 }, { 13468, 10, -4 }, { -2533, 10, -3 }, { -19294, 10, -4 }, { -36943, 10, -4 }, { -30907, 10, -4 }, { 25772, 10, -4 }, { 12041, 10, -4 }, { -49994, 10, -4 }, { 2422, 10, -3 }, { 17447, 10, -4 }, { 28698, 10, -4 }, { -5843, 10, -4 }, { -60154, 10, -4 }, { -55781, 10, -4 }, { 16339, 10, -4 }, { 25971, 10, -4 }, { -23283, 10, -4 }, { -12648, 10, -4 }, { -43728, 10, -4 }, { -32973, 10, -4 }, { 31073, 10, -4 }, { 6767, 10, -4 }, { -46784, 10, -4 }, { -59302, 10, -4 }, { -42347, 10, -4 }, { 28367, 10, -4 }, { 16337, 10, -4 } }, y { { 2977, 10, -4 }, { -30083, 10, -4 }, { -24264, 10, -4 }, { 2858, 10, -4 }, { -18302, 10, -4 }, { -15469, 10, -4 }, { -267, 10, -4 }, { -463, 10, -3 }, { -23484, 10, -4 }, { 7866, 10, -4 }, { -28506, 10, -4 }, { 17747, 10, -4 }, { 15722, 10, -4 }, { -18058, 10, -4 }, { -5281, 10, -4 }, { -10457, 10, -4 }, { 232, 10, -3 }, { 30228, 10, -4 }, { 2659, 10, -3 }, { 20214, 10, -4 }, { 40815, 10, -4 }, { 39042, 10, -4 }, { -27578, 10, -4 }, { -34212, 10, -4 }, { 1726, 10, -4 }, { 10973, 10, -4 }, { -38791, 10, -4 }, { -26595, 10, -4 }, { -2596, 10, -3 }, { -3184, 10, -4 }, { -12558, 10, -4 }, { 10222, 10, -4 }, { 31685, 10, -4 }, { 25316, 10, -4 }, { 17426, 10, -4 }, { 25911, 10, -4 }, { 26792, 10, -4 }, { 50558, 10, -4 }, { 47393, 10, -4 } }, z { { 16221, 10, -4 }, { -17041, 10, -4 }, { -4186, 10, -4 }, { -6647, 10, -4 }, { 5179, 10, -4 }, { 3926, 10, -4 }, { 1168, 10, -4 }, { 3662, 10, -4 }, { 5385, 10, -4 }, { -308, 10, -4 }, { 6362, 10, -4 }, { 733, 10, -3 }, { -469, 10, -3 }, { -6562, 10, -4 }, { 13035, 10, -4 }, { -7941, 10, -4 }, { 11656, 10, -4 }, { 10744, 10, -4 }, { -13589, 10, -4 }, { -9024, 10, -4 }, { 1762, 10, -4 }, { -10252, 10, -4 }, { -6191, 10, -4 }, { 6206, 10, -4 }, { -4611, 10, -4 }, { 9567, 10, -4 }, { 7163, 10, -4 }, { 15392, 10, -4 }, { -13745, 10, -4 }, { 21378, 10, -4 }, { -16167, 10, -4 }, { 18825, 10, -4 }, { 20106, 10, -4 }, { -22999, 10, -4 }, { -19117, 10, -4 }, { -9864, 10, -4 }, { -4755, 10, -4 }, { 4212, 10, -4 }, { -17115, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03145B4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585744, 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 { 40721, 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 { "11582403 64 15408054171188117360", "11640471 11 17974278030459480985", "12166972 35 18200306612109693867", "12173636 292 17690559010461329989", "12293681 160 18044687255316268398", "12422481 6 18192400105446183904", "12788726 201 17830463782527258610", "13134695 92 18264205820446736926", "13590594 115 18194409879188487097", "13681431 1 18270137741971962838", "13965767 371 18042107916453048229", "14347329 18 16011553800152094165", "14955137 171 17909583612532558779", "15081414 286 18339651040021806752", "15163728 17 18046637972825508036", "15210252 30 17823711754365764860", "15238133 3 17242166838878703651", "15420108 30 18126541618042282218", "1601671 61 18409443709385077584", "16988056 13 18337101255419946941", "17138139 8 16534496811077897357", "17980427 23 18125406887118313242", "1813 80 18197789799359932734", "18335252 114 18050558553219972637", "20715895 44 18190437434541857181", "21285901 2 17698163941644312734", "21524375 3 17831574653999920290", "21860390 5 18412536596232573806", "23419403 2 17556549103529185282", "23558518 356 18265324187382356299", "23559900 14 18202558484131039594", "26353 1 17983603830599379110", "283562 15 17831027823439354978", "340366 18 18201152157794805447", "350125 39 18048053040185665338", "4017518 198 17843687901728206588", "4409770 3 17329141369552795426", "474 4 18262790895484891971", "6443956 14 18411136896877532168", "7364860 26 18342459265797102058", "81228 2 17761516702599689994", "84936 182 18271242854020633433", "9981440 41 17979630461510881483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46046, 10, -2 }, { 789, 10, -2 }, { 511, 10, -2 }, { 137, 10, -2 }, { 1082, 10, -2 }, { 165, 10, -2 }, { -2, 10, -2 }, { 314, 10, -2 }, { 8, 10, -1 }, { -628, 10, -2 }, { 146, 10, -2 }, { -43, 10, -2 }, { 5, 10, -2 }, { 86, 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 { 985742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 12, 20, 17, 11, 15, 10, 21, 16, 18, 7, 13, 2, 5, 8, 3, 14, 4, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.14", "11 0.03", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "21 -0.15", "22 -0.15", "23 0.91", "24 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.09", "6 0.03", "7 -0.14", "8 0.33", "9 -0.18" } }, { 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 { 5, 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 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 2 3 23 anion", "5 1 4 8 12 13 rings", "6 12 13 18 19 21 22 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }