PC-Compounds ::= { { id { id cid 57483584 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 7, 22, 22, 22, 22, 16, 13, 16, 18, 16, 19, 21, 11, 12, 23, 24, 13, 25, 26, 14, 27, 28, 29, 30, 15, 31, 32, 17, 33, 34, 20, 35, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 41, 42, 43, 44 }, conformers { { x { { -33285, 10, -4 }, { -20498, 10, -4 }, { -26103, 10, -4 }, { -4126, 10, -3 }, { -1886, 10, -3 }, { -43675, 10, -4 }, { -34358, 10, -4 }, { -616, 10, -3 }, { -15582, 10, -4 }, { 20828, 10, -4 }, { 13549, 10, -4 }, { 35966, 10, -4 }, { -1663, 10, -4 }, { 43786, 10, -4 }, { 58959, 10, -4 }, { -13766, 10, -4 }, { 66265, 10, -4 }, { -3065, 10, -4 }, { -9031, 10, -4 }, { 81355, 10, -4 }, { -23252, 10, -4 }, { -30149, 10, -4 }, { 17185, 10, -4 }, { 1861, 10, -3 }, { 15772, 10, -4 }, { 17388, 10, -4 }, { 38207, 10, -4 }, { 39478, 10, -4 }, { -6416, 10, -4 }, { -5546, 10, -4 }, { 40606, 10, -4 }, { 41179, 10, -4 }, { 62103, 10, -4 }, { 61699, 10, -4 }, { 63383, 10, -4 }, { 63343, 10, -4 }, { 2962, 10, -4 }, { -956, 10, -3 }, { 84621, 10, -4 }, { 86376, 10, -4 }, { 84631, 10, -4 }, { -33842, 10, -4 }, { -21719, 10, -4 }, { -2005, 10, -3 } }, y { { 5528, 10, -4 }, { 27014, 10, -4 }, { 25916, 10, -4 }, { 30103, 10, -4 }, { 655, 10, -4 }, { 1963, 10, -4 }, { 264, 10, -3 }, { -15432, 10, -4 }, { -23006, 10, -4 }, { 101, 10, -4 }, { -547, 10, -3 }, { 457, 10, -4 }, { -6043, 10, -4 }, { 5757, 10, -4 }, { 5433, 10, -4 }, { -12029, 10, -4 }, { 10149, 10, -4 }, { -28799, 10, -4 }, { -33595, 10, -4 }, { 9496, 10, -4 }, { -23628, 10, -4 }, { 2279, 10, -3 }, { 10213, 10, -4 }, { -6089, 10, -4 }, { 859, 10, -4 }, { -15472, 10, -4 }, { 6693, 10, -4 }, { -9669, 10, -4 }, { -9525, 10, -4 }, { 3951, 10, -4 }, { 16041, 10, -4 }, { -232, 10, -4 }, { -4784, 10, -4 }, { 11792, 10, -4 }, { 3918, 10, -4 }, { 20448, 10, -4 }, { -33129, 10, -4 }, { -43195, 10, -4 }, { 15858, 10, -4 }, { 12926, 10, -4 }, { -75, 10, -3 }, { -24687, 10, -4 }, { -14462, 10, -4 }, { -32162, 10, -4 } }, z { { 118, 10, -4 }, { 6905, 10, -4 }, { -14162, 10, -4 }, { 961, 10, -4 }, { -5435, 10, -4 }, { -9332, 10, -4 }, { 14277, 10, -4 }, { 771, 10, -3 }, { -10162, 10, -4 }, { 8127, 10, -4 }, { 20413, 10, -4 }, { 10377, 10, -4 }, { 18619, 10, -4 }, { -1677, 10, -4 }, { 287, 10, -4 }, { -2746, 10, -4 }, { -12294, 10, -4 }, { 6966, 10, -4 }, { -4351, 10, -4 }, { -10548, 10, -4 }, { -22438, 10, -4 }, { -1615, 10, -4 }, { 5958, 10, -4 }, { -644, 10, -4 }, { 2909, 10, -3 }, { 22717, 10, -4 }, { 19119, 10, -4 }, { 12728, 10, -4 }, { 27862, 10, -4 }, { 16421, 10, -4 }, { -379, 10, -3 }, { -10493, 10, -4 }, { 2739, 10, -4 }, { 879, 10, -3 }, { -20841, 10, -4 }, { -14652, 10, -4 }, { 14713, 10, -4 }, { -9117, 10, -4 }, { -226, 10, -3 }, { -19648, 10, -4 }, { -8516, 10, -4 }, { -19942, 10, -4 }, { -28199, 10, -4 }, { -2848, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D214000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89804, 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 { 3555, 10, -2 } }, { 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 18131080316163274011", "105312 117 18342463625473490806", "10670039 82 18408599288618070068", "107951 10 18411986870916791830", "10803635 8 18202006551686701398", "10871710 139 18334283254610205277", "12954195 1 17704068525765814111", "13761468 95 18044092355085444684", "13994607 96 17967811669622422219", "14187579 7 18119537789272339380", "14251757 17 17631738166549024894", "14251757 5 18341898519568169992", "14713325 29 18263370333607513290", "15003188 33 18341335484042372286", "15163728 17 18196380225268117825", "15183329 4 18412827980716960518", "15575132 122 18114734941623868293", "167882 2 18267588996878555034", "20101258 96 17975140047407288002", "20681677 274 9295277340575851162", "21756936 100 17894633669172815152", "22620623 9 17987786531576345382", "23198884 109 18411702106279078940", "23419403 2 17482881906126241275", "23557571 272 17697853093411956570", "23559900 14 17346596422451152858", "328310 18 18040999605022293300", "3610482 184 18187094987859517684", "38570 142 17749398027562134242", "4015057 19 16343698876822706066", "469060 322 13551754118615506370", "531348 171 18412548717627659078", "53794403 172 17183056947488578549", "57527585 103 16664864182648825488", "59755656 520 17632028476236494875", "81228 2 17696156547524699075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40721, 10, -2 }, { 1358, 10, -2 }, { 34, 10, -1 }, { 174, 10, -2 }, { 3728, 10, -2 }, { 27, 10, -2 }, { -7, 10, -2 }, { -913, 10, -2 }, { 658, 10, -2 }, { -557, 10, -2 }, { 9, 10, -1 }, { -13, 10, -2 }, { 58, 10, -2 }, { -119, 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 { 793358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 106, 103, 168, 40, 70, 138, 32, 114, 35, 66, 166, 77, 50, 7, 47, 134, 74, 79, 19, 157, 90, 131, 14, 8, 171, 169, 5, 161, 158, 129, 146, 48, 64, 72, 71, 123, 33, 60, 117, 139, 118, 37, 110, 105, 93, 136, 113, 174, 142, 30, 41, 154, 150, 95, 147, 102, 9, 125, 18, 170, 34, 58, 87, 96, 164, 116, 115, 155, 94, 54, 42, 51, 6, 75, 38, 89, 148, 137, 16, 127, 175, 112, 178, 160, 68, 91, 99, 24, 104, 121, 59, 165, 67, 46, 162, 56, 84, 140, 25, 44, 12, 2, 141, 62, 17, 78, 151, 31, 126, 133, 85, 108, 57, 3, 97, 153, 100, 43, 98, 120, 88, 63, 111, 167, 124, 76, 172, 122, 55, 29, 4, 36, 163, 81, 83, 156, 86, 73, 52, 152, 20, 159, 49, 22, 135, 45, 82, 143, 132, 101, 28, 149, 15, 13, 177, 27, 109, 65, 173, 69, 92, 176, 107, 130, 128, 26, 11, 119, 53, 39, 61, 145, 80, 144, 23, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.38", "13 0.51", "16 0.9", "18 0.2", "19 0.2", "2 -0.34", "21 0.51", "22 1.13", "3 -0.34", "37 0.15", "38 0.15", "4 -0.34", "5 -0.28", "6 -0.65", "7 -0.65", "8 -0.76", "9 -0.76" } }, { 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 { 1, 10, 1 } }, { 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 { "7", "1 20 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 10 11 12 hydrophobe", "3 14 15 17 hydrophobe", "3 8 9 16 cation", "5 8 9 16 18 19 rings" } } }, count { heavy-atom 22, 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 } } }