PC-Compound ::= { id { id cid 315954 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 11, 13, 21, 14, 22, 13, 18, 24, 8, 9, 10, 11, 12, 25, 26, 13, 27, 28, 15, 16, 14, 17, 19, 29, 30, 31, 32, 33, 34, 18, 35, 20, 20, 36, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -30021, 10, -4 }, { -23822, 10, -4 }, { 9265, 10, -4 }, { -6617, 10, -4 }, { -5697, 10, -4 }, { 38176, 10, -4 }, { -18496, 10, -4 }, { -10153, 10, -4 }, { -9564, 10, -4 }, { -29113, 10, -4 }, { -25654, 10, -4 }, { 3275, 10, -4 }, { -2165, 10, -4 }, { 4376, 10, -4 }, { -38642, 10, -4 }, { -35168, 10, -4 }, { 14632, 10, -4 }, { 27089, 10, -4 }, { 16833, 10, -4 }, { 28189, 10, -4 }, { 17556, 10, -4 }, { -4577, 10, -4 }, { 29713, 10, -4 }, { 50587, 10, -4 }, { -808, 10, -3 }, { -15979, 10, -4 }, { -2295, 10, -4 }, { -15626, 10, -4 }, { -42863, 10, -4 }, { -46895, 10, -4 }, { -3346, 10, -3 }, { -40022, 10, -4 }, { -42971, 10, -4 }, { -3007, 10, -3 }, { 14052, 10, -4 }, { 18443, 10, -4 }, { 37552, 10, -4 }, { 20714, 10, -4 }, { 11909, 10, -4 }, { 1811, 10, -4 }, { -897, 10, -4 }, { -14363, 10, -4 }, { 36285, 10, -4 }, { 35368, 10, -4 }, { 26715, 10, -4 }, { 50572, 10, -4 }, { 53291, 10, -4 }, { 58314, 10, -4 } }, y { { -12263, 10, -4 }, { 8306, 10, -4 }, { -25836, 10, -4 }, { 31128, 10, -4 }, { -28178, 10, -4 }, { -66, 10, -3 }, { -2745, 10, -4 }, { 4699, 10, -4 }, { -11821, 10, -4 }, { -11609, 10, -4 }, { 7731, 10, -4 }, { 10217, 10, -4 }, { -22917, 10, -4 }, { 23172, 10, -4 }, { -1955, 10, -3 }, { 17448, 10, -4 }, { 2208, 10, -4 }, { 7152, 10, -4 }, { 28116, 10, -4 }, { 20106, 10, -4 }, { -35958, 10, -4 }, { 44226, 10, -4 }, { -38001, 10, -4 }, { 503, 10, -3 }, { -2223, 10, -4 }, { 1261, 10, -3 }, { -5678, 10, -4 }, { -16744, 10, -4 }, { -13261, 10, -4 }, { -23235, 10, -4 }, { -28111, 10, -4 }, { 23493, 10, -4 }, { 11971, 10, -4 }, { 24204, 10, -4 }, { -7707, 10, -4 }, { 38064, 10, -4 }, { 24562, 10, -4 }, { -32819, 10, -4 }, { -45319, 10, -4 }, { 50259, 10, -4 }, { 43909, 10, -4 }, { 49132, 10, -4 }, { -45698, 10, -4 }, { -28672, 10, -4 }, { -40968, 10, -4 }, { 7355, 10, -4 }, { 13692, 10, -4 }, { -256, 10, -3 } }, z { { 19429, 10, -4 }, { -20993, 10, -4 }, { -8446, 10, -4 }, { 505, 10, -4 }, { 8922, 10, -4 }, { 5267, 10, -4 }, { 128, 10, -4 }, { 1105, 10, -3 }, { -8786, 10, -4 }, { 7149, 10, -4 }, { -8814, 10, -4 }, { 6792, 10, -4 }, { -1536, 10, -4 }, { 1739, 10, -4 }, { -1504, 10, -4 }, { -2209, 10, -4 }, { 798, 10, -3 }, { 4114, 10, -4 }, { -2129, 10, -4 }, { -94, 10, -3 }, { -265, 10, -3 }, { -4754, 10, -4 }, { -11435, 10, -4 }, { 1122, 10, -4 }, { 19344, 10, -4 }, { 15909, 10, -4 }, { -1425, 10, -3 }, { -16501, 10, -4 }, { -9369, 10, -4 }, { 4662, 10, -4 }, { -5875, 10, -4 }, { -9936, 10, -4 }, { 3127, 10, -4 }, { 463, 10, -3 }, { 12351, 10, -4 }, { -6137, 10, -4 }, { -4126, 10, -4 }, { 7361, 10, -4 }, { -1912, 10, -4 }, { 1787, 10, -4 }, { -15066, 10, -4 }, { -5032, 10, -4 }, { -7293, 10, -4 }, { -12407, 10, -4 }, { -21539, 10, -4 }, { -9581, 10, -4 }, { 7254, 10, -4 }, { 2729, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0004D23200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79006, 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 { 3045, 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 { "12507560 14 18196938987807734633", "12553582 1 16178754853628872530", "13140716 1 18410283727051711721", "15309172 13 18125167284109911427", "16945 1 17275109473961914601", "19319366 153 17606396816526867106", "19591789 44 18267021837408212490", "19930381 70 18411134783400240303", "20028762 73 17626671848960667247", "20642791 35 18050288064020154723", "20905425 154 18198908019922921814", "2334 1 18265042712115001537", "23419403 2 17755617895762374785", "23558518 356 17905039257881160864", "23559900 14 18341040827789944424", "238 59 17977345582054462623", "2748010 2 18265037197329553169", "45790113 53 18192711378536669737", "465052 167 17972044909796624795", "539174 4 17843994500929197219", "59554788 170 18050571738294648309", "59755656 215 18410573989768678791", "90525 40 18339359789599329505", "9709674 26 18124309403163317842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 634, 10, -2 }, { 511, 10, -2 }, { 12, 10, -1 }, { 276, 10, -2 }, { 36, 10, -2 }, { 5, 10, -2 }, { 112, 10, -2 }, { -9, 10, -2 }, { 199, 10, -2 }, { 135, 10, -2 }, { -71, 10, -2 }, { 29, 10, -2 }, { 124, 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 { 938066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 98, 96, 89, 50, 107, 126, 112, 141, 58, 111, 115, 10, 77, 72, 170, 120, 105, 151, 118, 169, 93, 166, 143, 31, 18, 48, 81, 34, 99, 88, 90, 24, 54, 76, 160, 171, 62, 16, 46, 124, 85, 4, 123, 108, 27, 154, 47, 138, 164, 60, 3, 147, 139, 51, 53, 95, 161, 127, 168, 135, 92, 71, 146, 37, 12, 21, 79, 97, 125, 49, 114, 149, 91, 94, 87, 163, 129, 41, 35, 73, 7, 162, 137, 157, 165, 39, 42, 32, 75, 134, 68, 102, 106, 122, 113, 145, 59, 133, 136, 78, 109, 167, 121, 82, 100, 28, 57, 80, 20, 2, 13, 140, 156, 40, 159, 86, 83, 74, 132, 110, 103, 63, 23, 45, 14, 117, 153, 66, 150, 148, 119, 116, 104, 69, 43, 101, 52, 131, 55, 130, 152, 44, 36, 33, 144, 155, 56, 70, 128, 22, 19, 38, 29, 61, 26, 84, 30, 17, 8, 6, 65, 64, 67, 142, 15, 5, 158, 11, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.57", "10 0.45", "11 0.45", "12 -0.14", "13 0.66", "14 0.08", "15 0.06", "16 0.06", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.28", "24 0.28", "3 -0.43", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.57", "6 -0.36", "7 0.12", "8 0.14", "9 0.06" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 12 14 17 18 19 20 rings" } } }, count { heavy-atom 24, 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 3 } }