PC-Compounds ::= { { id { id cid 56588861 }, 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 }, element { o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37 }, aid2 { 16, 23, 35, 24, 36, 26, 32, 22, 24, 13, 16, 19, 12, 15, 22, 10, 12, 14, 11, 16, 13, 18, 17, 38, 39, 15, 20, 21, 18, 24, 40, 26, 41, 42, 23, 43, 25, 44, 27, 25, 45, 28, 29, 30, 31, 46, 33, 47, 34, 48, 32, 49, 50, 37, 51, 37, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -31006, 10, -4 }, { 428, 10, -4 }, { 119, 10, -2 }, { -58316, 10, -4 }, { 29719, 10, -4 }, { 25109, 10, -4 }, { -38265, 10, -4 }, { 17751, 10, -4 }, { -3866, 10, -4 }, { -16392, 10, -4 }, { -18549, 10, -4 }, { 6317, 10, -4 }, { -32612, 10, -4 }, { 186, 10, -3 }, { 15247, 10, -4 }, { -29116, 10, -4 }, { 4197, 10, -4 }, { -8369, 10, -4 }, { -52132, 10, -4 }, { -2999, 10, -4 }, { 23581, 10, -4 }, { 29996, 10, -4 }, { 5316, 10, -4 }, { 14753, 10, -4 }, { 1846, 10, -3 }, { -61044, 10, -4 }, { 43043, 10, -4 }, { -7182, 10, -3 }, { 43636, 10, -4 }, { 54788, 10, -4 }, { -75982, 10, -4 }, { -67451, 10, -4 }, { 55975, 10, -4 }, { 67127, 10, -4 }, { 9404, 10, -4 }, { 21592, 10, -4 }, { 6772, 10, -3 }, { -33197, 10, -4 }, { -3793, 10, -3 }, { -10142, 10, -4 }, { -55267, 10, -4 }, { -52928, 10, -4 }, { -13221, 10, -4 }, { 33877, 10, -4 }, { 25391, 10, -4 }, { -76148, 10, -4 }, { 34619, 10, -4 }, { 54535, 10, -4 }, { -84171, 10, -4 }, { -66597, 10, -4 }, { 5644, 10, -3 }, { 76273, 10, -4 }, { 12669, 10, -4 }, { 17837, 10, -4 }, { 3865, 10, -4 }, { 17916, 10, -4 }, { 31116, 10, -4 }, { 2287, 10, -3 }, { 77328, 10, -4 } }, y { { -15899, 10, -4 }, { -52216, 10, -4 }, { 40864, 10, -4 }, { -5908, 10, -4 }, { 13001, 10, -4 }, { 30376, 10, -4 }, { 6087, 10, -4 }, { -16, 10, -4 }, { -24, 10, -2 }, { 2882, 10, -4 }, { 16627, 10, -4 }, { 6967, 10, -4 }, { 19444, 10, -4 }, { -15406, 10, -4 }, { -13706, 10, -4 }, { -3895, 10, -4 }, { 20872, 10, -4 }, { 25645, 10, -4 }, { 3944, 10, -4 }, { -28612, 10, -4 }, { -24812, 10, -4 }, { 5681, 10, -4 }, { -39597, 10, -4 }, { 30828, 10, -4 }, { -37696, 10, -4 }, { 3653, 10, -4 }, { 3806, 10, -4 }, { 1125, 10, -3 }, { 1657, 10, -4 }, { 4167, 10, -4 }, { 6019, 10, -4 }, { -4401, 10, -4 }, { -131, 10, -4 }, { 2378, 10, -4 }, { -63001, 10, -4 }, { 5132, 10, -3 }, { 23, 10, -3 }, { 24068, 10, -4 }, { 25324, 10, -4 }, { 36233, 10, -4 }, { 11733, 10, -4 }, { -5739, 10, -4 }, { -30496, 10, -4 }, { -2346, 10, -3 }, { -45789, 10, -4 }, { 19527, 10, -4 }, { 1413, 10, -4 }, { 5767, 10, -4 }, { 9418, 10, -4 }, { -11354, 10, -4 }, { -1788, 10, -4 }, { 2645, 10, -4 }, { -63119, 10, -4 }, { -62981, 10, -4 }, { -7229, 10, -3 }, { 58465, 10, -4 }, { 47209, 10, -4 }, { 56485, 10, -4 }, { -1161, 10, -4 } }, z { { 765, 10, -3 }, { 672, 10, -4 }, { -8306, 10, -4 }, { -6455, 10, -4 }, { -19006, 10, -4 }, { 736, 10, -3 }, { 11339, 10, -4 }, { -4904, 10, -4 }, { 1577, 10, -4 }, { 52, 10, -2 }, { 6724, 10, -4 }, { -964, 10, -4 }, { 10745, 10, -4 }, { -4, 10, -3 }, { -3788, 10, -4 }, { 8127, 10, -4 }, { 969, 10, -4 }, { 4767, 10, -4 }, { 14889, 10, -4 }, { 1483, 10, -4 }, { -6316, 10, -4 }, { -9159, 10, -4 }, { -861, 10, -4 }, { 559, 10, -4 }, { -4752, 10, -4 }, { 2809, 10, -4 }, { -2537, 10, -4 }, { -1115, 10, -4 }, { 11232, 10, -4 }, { -10052, 10, -4 }, { -1359, 10, -3 }, { -16402, 10, -4 }, { 17487, 10, -4 }, { -3798, 10, -4 }, { -1901, 10, -4 }, { -9615, 10, -4 }, { 9972, 10, -4 }, { 20638, 10, -4 }, { 3213, 10, -4 }, { 6436, 10, -4 }, { 21918, 10, -4 }, { 19962, 10, -4 }, { 4542, 10, -4 }, { -9491, 10, -4 }, { -6799, 10, -4 }, { 4319, 10, -4 }, { 17292, 10, -4 }, { -20799, 10, -4 }, { -19763, 10, -4 }, { -24623, 10, -4 }, { 28211, 10, -4 }, { -965, 10, -3 }, { -12355, 10, -4 }, { 5089, 10, -4 }, { -186, 10, -4 }, { -17025, 10, -4 }, { -13092, 10, -4 }, { -57, 10, -4 }, { 14841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1217657, 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 { 56076, 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 { "102385 1 17762056949165677572", "10930396 42 18197752532661831952", "1100329 8 18267871755886144848", "11135926 11 18411700968366342807", "11719270 70 18409729543084057363", "12202916 173 18186795864023554418", "12608794 3 18192967513301299308", "12925494 130 17770769419697606976", "13140716 1 18197223752792684752", "1361 2 18412264995570753947", "13617811 41 18263096461555762564", "13636023 20 18200030621094239121", "13692114 37 18200584929479216751", "13911987 19 18263380194635776933", "14068700 675 18272930527160766945", "14117953 113 18410014321243722172", "1454969 45 18412261714257379026", "14790565 3 18339379525560325056", "14910700 183 18411691102499033664", "15131766 46 16590859289842514724", "15320294 125 18115009854782087626", "15328829 1 17560790049027456741", "15439362 3 18194117653835586700", "15775530 1 17689433785360439216", "15927050 60 17833845145949705532", "16728300 4 17606658263960658114", "18365409 1 18059004124601229527", "18681886 176 18410290358438694032", "19315092 285 17773309028746761907", "19319366 153 18341609304860296047", "20028762 73 18202001044625725926", "21033648 29 18131063862301922904", "21703447 108 17976817588756019267", "22224240 67 18201431480860440736", "22311459 1 18410857646720508073", "22956985 138 17903638480484723050", "23559900 14 18411419548886610289", "23569917 315 18341620299903246694", "23576562 1 18117284871996556724", "24771293 8 18202004326324365496", "24771750 20 17898592009849354853", "3178227 256 18337687389775143561", "3882209 13 17684628949559562707", "57527358 35 15696615259795396056", "59755656 215 18411702058359289855", "6004065 56 18411980282436167129", "6371009 1 18411420622243623881", "6700243 42 16477425569085453270", "9961470 85 17983286312241802904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71626, 10, -2 }, { 1556, 10, -2 }, { 596, 10, -2 }, { 129, 10, -2 }, { 1739, 10, -2 }, { 649, 10, -2 }, { -3, 10, -2 }, { -439, 10, -2 }, { -133, 10, -2 }, { -449, 10, -2 }, { -118, 10, -2 }, { 18, 10, -2 }, { -43, 10, -2 }, { -65, 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 { 1616805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 17, 22, 7, 18, 29, 28, 6, 23, 27, 26, 11, 14, 30, 16, 9, 21, 13, 5, 19, 2, 25, 12, 4, 24, 20, 10, 15, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 -0.14", "12 -0.15", "13 0.44", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 0.48", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.49", "23 0.08", "24 0.63", "25 -0.15", "26 -0.04", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.01", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "37 -0.15", "4 -0.28", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.57", "7 -0.66", "8 0.29" } }, { 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 { 74, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 26 28 31 32 rings", "5 7 10 11 13 16 rings", "5 8 9 12 14 15 rings", "6 14 15 20 21 23 25 rings", "6 27 29 30 33 34 37 rings", "6 9 10 11 12 17 18 rings" } } }, count { heavy-atom 37, 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 } } }