PC-Compound ::= { id { id cid 51202036 }, 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 }, element { s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 20, 12, 13, 23, 26, 24, 27, 10, 12, 17, 9, 13, 33, 14, 18, 15, 16, 28, 13, 29, 30, 12, 14, 31, 32, 20, 36, 37, 38, 34, 35, 39, 40, 41, 42, 19, 21, 22, 43, 23, 44, 25, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -12248, 10, -4 }, { 15034, 10, -4 }, { 57222, 10, -4 }, { -52837, 10, -4 }, { -71004, 10, -4 }, { 33925, 10, -4 }, { 55037, 10, -4 }, { -6883, 10, -4 }, { 64715, 10, -4 }, { 42011, 10, -4 }, { 17858, 10, -4 }, { 21991, 10, -4 }, { 52091, 10, -4 }, { 5095, 10, -4 }, { 78605, 10, -4 }, { 6064, 10, -3 }, { 39182, 10, -4 }, { -167, 10, -2 }, { -30704, 10, -4 }, { 4207, 10, -4 }, { -35116, 10, -4 }, { -39822, 10, -4 }, { -48646, 10, -4 }, { -57765, 10, -4 }, { -53352, 10, -4 }, { -4288, 10, -3 }, { -79655, 10, -4 }, { 64931, 10, -4 }, { 35761, 10, -4 }, { 47463, 10, -4 }, { 16227, 10, -4 }, { 25873, 10, -4 }, { 50778, 10, -4 }, { 67735, 10, -4 }, { 50713, 10, -4 }, { 86055, 10, -4 }, { 81626, 10, -4 }, { 78884, 10, -4 }, { 60213, 10, -4 }, { 49263, 10, -4 }, { 3281, 10, -3 }, { 39464, 10, -4 }, { 12153, 10, -4 }, { -27665, 10, -4 }, { -37007, 10, -4 }, { -59854, 10, -4 }, { -38202, 10, -4 }, { -35535, 10, -4 }, { -47975, 10, -4 }, { -77218, 10, -4 }, { -7985, 10, -3 }, { -89791, 10, -4 } }, y { { 18947, 10, -4 }, { -17783, 10, -4 }, { -536, 10, -3 }, { -18191, 10, -4 }, { 1639, 10, -4 }, { -19387, 10, -4 }, { 5795, 10, -4 }, { 1252, 10, -4 }, { 1624, 10, -3 }, { -14026, 10, -4 }, { -804, 10, -4 }, { -13369, 10, -4 }, { -4188, 10, -4 }, { 5348, 10, -4 }, { 11721, 10, -4 }, { 29097, 10, -4 }, { -31502, 10, -4 }, { 7756, 10, -4 }, { 6144, 10, -4 }, { 14876, 10, -4 }, { -5359, 10, -4 }, { 16093, 10, -4 }, { -6913, 10, -4 }, { 3036, 10, -4 }, { 14539, 10, -4 }, { -27873, 10, -4 }, { 12271, 10, -4 }, { 18161, 10, -4 }, { -9361, 10, -4 }, { -22193, 10, -4 }, { -3346, 10, -4 }, { 6634, 10, -4 }, { 5432, 10, -4 }, { 37161, 10, -4 }, { 32357, 10, -4 }, { 19483, 10, -4 }, { 2661, 10, -4 }, { 944, 10, -3 }, { 27696, 10, -4 }, { -29646, 10, -4 }, { -34677, 10, -4 }, { -39476, 10, -4 }, { 19504, 10, -4 }, { -1284, 10, -3 }, { 25389, 10, -4 }, { 22692, 10, -4 }, { -32037, 10, -4 }, { -23896, 10, -4 }, { -36154, 10, -4 }, { 21598, 10, -4 }, { 13487, 10, -4 }, { 9482, 10, -4 } }, z { { -18165, 10, -4 }, { -17143, 10, -4 }, { -9571, 10, -4 }, { 13129, 10, -4 }, { 6105, 10, -4 }, { -3801, 10, -4 }, { 10702, 10, -4 }, { -99, 10, -4 }, { 822, 10, -3 }, { 7079, 10, -4 }, { -433, 10, -4 }, { -7953, 10, -4 }, { 153, 10, -3 }, { -5624, 10, -4 }, { 12537, 10, -4 }, { 15309, 10, -4 }, { -10054, 10, -4 }, { -5942, 10, -4 }, { -2817, 10, -4 }, { -15556, 10, -4 }, { 3724, 10, -4 }, { -6343, 10, -4 }, { 674, 10, -3 }, { 3215, 10, -4 }, { -3328, 10, -4 }, { 16382, 10, -4 }, { 2157, 10, -4 }, { -2575, 10, -4 }, { 14718, 10, -4 }, { 11949, 10, -4 }, { 10099, 10, -4 }, { -1055, 10, -4 }, { 1992, 10, -3 }, { 13183, 10, -4 }, { 12016, 10, -4 }, { 10504, 10, -4 }, { 7171, 10, -4 }, { 23251, 10, -4 }, { 26168, 10, -4 }, { -13841, 10, -4 }, { -18348, 10, -4 }, { -2571, 10, -4 }, { -21235, 10, -4 }, { 6222, 10, -4 }, { -11196, 10, -4 }, { -6309, 10, -4 }, { 7395, 10, -4 }, { 23469, 10, -4 }, { 21421, 10, -4 }, { 7356, 10, -4 }, { -8727, 10, -4 }, { 5222, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D47F400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781776, 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 { 45677, 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 { "10 15 18410851079878783008", "10165383 225 18413670228394144068", "10835480 77 18340481167180455149", "12516196 113 18411700959259365621", "12596602 18 17632860840708652570", "12730499 353 18343021078491570686", "12838862 33 17894900820897706485", "13383668 362 18117567447402669113", "14461889 52 18407759257460880034", "146900 427 18273491278485564634", "14840074 17 16487254369876475873", "15183329 4 11600012054837149604", "15475509 35 17314215667732945658", "17349148 13 15068625942332441436", "17492 89 17680165237910356315", "19315958 150 18343587317920416283", "1979834 28 18410012135532922188", "21130935 74 18340774724438272219", "21623969 137 18413669128275783408", "22122407 14 17275108331959498793", "22224240 67 18342171176422971598", "23536364 44 8213876872147750399", "23559900 14 18333735736906801301", "3004659 81 17241063023440879575", "3178227 256 18272645715874954522", "335352 9 18040722455462544343", "3383291 50 17894642483000205827", "34797466 226 17704075066737041340", "394071 54 17704075114250972840", "397830 11 18340490070478328682", "4073 2 18335424577512551227", "4325135 7 17822301167010262958", "4340502 62 18187078447829976514", "437795 51 18130506426944168752", "4403749 210 18270955860100936223", "5104073 3 18263919935028866664", "5364581 5 18263924508895152441", "54076057 255 15841262727631998602", "9953998 17 18335134319390913305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 2159, 10, -2 }, { 284, 10, -2 }, { 15, 10, -1 }, { 274, 10, -2 }, { 122, 10, -2 }, { 14, 10, -2 }, { -609, 10, -2 }, { -1063, 10, -2 }, { 2, 10, 0 }, { -14, 10, -2 }, { 95, 10, -2 }, { -4, 10, -2 }, { 423, 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 { 1068372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 132, 121, 60, 144, 123, 94, 12, 87, 74, 91, 55, 82, 150, 34, 99, 145, 25, 119, 127, 39, 56, 151, 50, 125, 17, 16, 37, 85, 128, 65, 142, 43, 137, 84, 67, 157, 92, 118, 141, 147, 68, 71, 61, 57, 41, 72, 97, 138, 104, 48, 23, 15, 13, 31, 117, 106, 154, 133, 102, 113, 111, 146, 86, 75, 110, 11, 22, 131, 69, 73, 101, 122, 83, 45, 100, 53, 64, 120, 130, 27, 66, 14, 126, 54, 28, 152, 107, 62, 115, 7, 109, 158, 63, 26, 143, 9, 19, 103, 42, 90, 30, 136, 93, 81, 32, 70, 149, 36, 8, 79, 124, 76, 98, 33, 52, 29, 105, 21, 140, 58, 47, 96, 95, 129, 135, 89, 134, 40, 46, 116, 88, 10, 139, 80, 78, 35, 38, 114, 108, 24, 153, 51, 6, 112, 77, 2, 155, 4, 44, 156, 49, 20, 18, 148, 59, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.08", "10 0.36", "11 0.24", "12 0.57", "13 0.57", "14 0.05", "17 0.3", "18 0.33", "19 0.05", "2 -0.57", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.57", "33 0.37", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.66", "7 -0.73", "8 -0.57", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 9 15 16 hydrophobe", "5 1 8 14 18 20 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 2 } }