PC-Compounds ::= { { id { id cid 54586128 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 30, 19, 31, 17, 27, 32, 8, 11, 9, 12, 16, 17, 38, 9, 13, 14, 13, 15, 17, 12, 18, 19, 33, 15, 34, 35, 20, 36, 37, 23, 24, 21, 22, 25, 39, 26, 40, 28, 41, 29, 42, 27, 43, 27, 44, 30, 45, 31, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 43612, 10, -4 }, { 55338, 10, -4 }, { -26192, 10, -4 }, { -84224, 10, -4 }, { 23751, 10, -4 }, { 25999, 10, -4 }, { -33371, 10, -4 }, { 12932, 10, -4 }, { 14069, 10, -4 }, { -10952, 10, -4 }, { 35591, 10, -4 }, { 36698, 10, -4 }, { 415, 10, -4 }, { 2648, 10, -4 }, { -9831, 10, -4 }, { -46586, 10, -4 }, { -23904, 10, -4 }, { 46679, 10, -4 }, { 4909, 10, -3 }, { -56588, 10, -4 }, { -61456, 10, -4 }, { -61008, 10, -4 }, { 60126, 10, -4 }, { 5633, 10, -3 }, { -70745, 10, -4 }, { -70299, 10, -4 }, { -75166, 10, -4 }, { 65679, 10, -4 }, { 67759, 10, -4 }, { 55228, 10, -4 }, { 6669, 10, -3 }, { -88314, 10, -4 }, { -382, 10, -4 }, { 338, 10, -3 }, { -18386, 10, -4 }, { -49585, 10, -4 }, { -46116, 10, -4 }, { -3096, 10, -3 }, { -5808, 10, -3 }, { -57281, 10, -4 }, { 65471, 10, -4 }, { 5374, 10, -3 }, { -745, 10, -2 }, { -73299, 10, -4 }, { 75993, 10, -4 }, { 75776, 10, -4 }, { 54443, 10, -4 }, { 72841, 10, -4 }, { -95531, 10, -4 }, { -93493, 10, -4 }, { -79925, 10, -4 } }, y { { -26316, 10, -4 }, { 12841, 10, -4 }, { -19326, 10, -4 }, { 8077, 10, -4 }, { -11505, 10, -4 }, { 16186, 10, -4 }, { -687, 10, -4 }, { -3733, 10, -4 }, { 1029, 10, -3 }, { -1664, 10, -4 }, { -5413, 10, -4 }, { 8236, 10, -4 }, { -9498, 10, -4 }, { 18029, 10, -4 }, { 12159, 10, -4 }, { -5651, 10, -4 }, { -7936, 10, -4 }, { -14405, 10, -4 }, { 15286, 10, -4 }, { -2001, 10, -4 }, { 11046, 10, -4 }, { -11662, 10, -4 }, { -13719, 10, -4 }, { 24232, 10, -4 }, { 14432, 10, -4 }, { -8277, 10, -4 }, { 477, 10, -3 }, { -25995, 10, -4 }, { 27496, 10, -4 }, { -3331, 10, -3 }, { 20309, 10, -4 }, { -2291, 10, -4 }, { -20359, 10, -4 }, { 28886, 10, -4 }, { 18749, 10, -4 }, { -1348, 10, -4 }, { -16517, 10, -4 }, { 8366, 10, -4 }, { 18657, 10, -4 }, { -21859, 10, -4 }, { -5664, 10, -4 }, { 27961, 10, -4 }, { 24612, 10, -4 }, { -16265, 10, -4 }, { -29149, 10, -4 }, { 34238, 10, -4 }, { -43133, 10, -4 }, { 19445, 10, -4 }, { 2097, 10, -4 }, { -1035, 10, -3 }, { -5987, 10, -4 } }, z { { -7416, 10, -4 }, { -13702, 10, -4 }, { 5534, 10, -4 }, { -19454, 10, -4 }, { 2139, 10, -4 }, { 1921, 10, -4 }, { 17312, 10, -4 }, { 3961, 10, -4 }, { 3849, 10, -4 }, { 79, 10, -2 }, { 226, 10, -4 }, { 118, 10, -4 }, { 5988, 10, -4 }, { 5769, 10, -4 }, { 7789, 10, -4 }, { 20414, 10, -4 }, { 9978, 10, -4 }, { -1635, 10, -4 }, { -1884, 10, -4 }, { 9828, 10, -4 }, { 9026, 10, -4 }, { 79, 10, -3 }, { 118, 10, -3 }, { 5649, 10, -4 }, { -812, 10, -4 }, { -9048, 10, -4 }, { -9849, 10, -4 }, { -3152, 10, -4 }, { -2034, 10, -4 }, { -8303, 10, -4 }, { -13714, 10, -4 }, { -28365, 10, -4 }, { 6105, 10, -4 }, { 5637, 10, -4 }, { 8908, 10, -4 }, { 30038, 10, -4 }, { 21783, 10, -4 }, { 21201, 10, -4 }, { 16011, 10, -4 }, { 1296, 10, -4 }, { 5993, 10, -4 }, { 15459, 10, -4 }, { -139, 10, -3 }, { -15743, 10, -4 }, { -253, 10, -3 }, { 612, 10, -4 }, { -12725, 10, -4 }, { -22551, 10, -4 }, { -35333, 10, -4 }, { -23055, 10, -4 }, { -34359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340EB1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86343, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60952, 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 { "10162869 55 18273207600191001182", "10554248 39 18341055142119207670", "10835480 77 18335142028672528224", "11408170 132 18335706005265896212", "11475781 23 17167863075428567569", "12082328 90 18412547614031573427", "12124843 1 18337655453332260821", "12539765 74 16733273464905824032", "12838862 33 18341327907783814120", "13008946 170 18060133276494348480", "13383665 225 17749690519025120964", "13533116 47 18343310249685360962", "14040221 8 16805610227623375510", "14400156 413 18409164446370441164", "14856354 85 14057009351791284571", "15064981 113 17203047358193972709", "15064986 266 18413111659460072889", "15082195 135 18115039583928746484", "15183329 4 17560804342483204917", "15276724 80 18412547591607983221", "15419008 91 17748824159121656613", "1577012 14 17918003763030388865", "20028762 73 18059298647741468742", "21150785 3 17346604109688588761", "21279426 13 18259993664831727683", "21781051 124 12103568635893471972", "21792934 111 18410569566384822512", "23081809 10 17846227635136488019", "23522609 53 17630638710608540712", "23559900 14 18341894147418063857", "23576562 1 18195806504170020205", "24771750 20 17466245427102933140", "249057 25 17774171101913414338", "255183 451 18056494863853667606", "3633792 109 18409451353772795513", "4073 2 18114472274192896018", "4169191 19 18335995262797420865", "4516262 110 18341334504958965276", "45377200 153 15554164895474793917", "504579 68 18131079246610934942", "57359948 33 17675927595252271068", "6328613 192 18408045126130982097", "6698420 124 18042418954628187617", "9962374 69 18271802385871644486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62012, 10, -2 }, { 2672, 10, -2 }, { 287, 10, -2 }, { 156, 10, -2 }, { 3503, 10, -2 }, { 77, 10, -2 }, { -64, 10, -2 }, { -212, 10, -2 }, { -1433, 10, -2 }, { -792, 10, -2 }, { -5, 10, -1 }, { 397, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 139257, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 24, 6, 5, 12, 10, 25, 16, 15, 9, 21, 18, 13, 11, 17, 7, 3, 8, 20, 19, 22, 14, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.28", "10 0.09", "11 0.36", "12 0.36", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.44", "17 0.54", "18 0.09", "19 0.09", "2 -0.28", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "31 -0.01", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 -0.73", "8 0.31", "9 0.31" } }, { 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 { 7, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 18 23 28 30 rings", "5 2 19 24 29 31 rings", "6 20 21 22 25 26 27 rings", "6 5 6 8 9 11 12 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 32, 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 } } }