PC-Compound ::= { id { id cid 67595521 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 18, 61, 18, 27, 33, 10, 11, 12, 15, 30, 31, 34, 35, 36, 8, 9, 10, 13, 14, 37, 11, 16, 18, 17, 15, 38, 39, 20, 21, 23, 24, 40, 41, 19, 42, 22, 43, 22, 44, 25, 45, 26, 46, 47, 28, 48, 29, 49, 27, 50, 27, 51, 32, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60, 34, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 8, above 7, top 13, bottom 14, below 37, parity any, type tetrahedral } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 28157, 10, -4 }, { 6061, 10, -4 }, { -51191, 10, -4 }, { 27625, 10, -4 }, { 58761, 10, -4 }, { -762, 10, -2 }, { 12698, 10, -4 }, { 2495, 10, -4 }, { 17913, 10, -4 }, { 18861, 10, -4 }, { 27255, 10, -4 }, { 36061, 10, -4 }, { -12104, 10, -4 }, { 4256, 10, -4 }, { 50505, 10, -4 }, { 15577, 10, -4 }, { 34404, 10, -4 }, { 16814, 10, -4 }, { 22655, 10, -4 }, { -21726, 10, -4 }, { -15617, 10, -4 }, { 31917, 10, -4 }, { 16136, 10, -4 }, { -6043, 10, -4 }, { -3486, 10, -3 }, { -28749, 10, -4 }, { -38371, 10, -4 }, { 17717, 10, -4 }, { -4465, 10, -4 }, { 56814, 10, -4 }, { 72889, 10, -4 }, { 7417, 10, -4 }, { -55925, 10, -4 }, { -70945, 10, -4 }, { -88992, 10, -4 }, { -77799, 10, -4 }, { 3911, 10, -4 }, { 31664, 10, -4 }, { 35501, 10, -4 }, { 51077, 10, -4 }, { 54248, 10, -4 }, { 8383, 10, -4 }, { 4161, 10, -3 }, { 20889, 10, -4 }, { -19128, 10, -4 }, { -8445, 10, -4 }, { 37295, 10, -4 }, { 24225, 10, -4 }, { -15416, 10, -4 }, { -42314, 10, -4 }, { -30996, 10, -4 }, { 26965, 10, -4 }, { -12463, 10, -4 }, { 59418, 10, -4 }, { 63043, 10, -4 }, { 46498, 10, -4 }, { 79067, 10, -4 }, { 76533, 10, -4 }, { 74523, 10, -4 }, { 8651, 10, -4 }, { 26475, 10, -4 }, { -51263, 10, -4 }, { -5343, 10, -3 }, { -76023, 10, -4 }, { -7261, 10, -3 }, { -87747, 10, -4 }, { -96584, 10, -4 }, { -92804, 10, -4 }, { -68219, 10, -4 }, { -81737, 10, -4 }, { -84658, 10, -4 } }, y { { -16662, 10, -4 }, { -12042, 10, -4 }, { 9296, 10, -4 }, { 10481, 10, -4 }, { 12034, 10, -4 }, { 9581, 10, -4 }, { 659, 10, -4 }, { -8703, 10, -4 }, { 11982, 10, -4 }, { 0, 10, 0 }, { 17966, 10, -4 }, { 13299, 10, -4 }, { -3788, 10, -4 }, { -23634, 10, -4 }, { 8974, 10, -4 }, { 17732, 10, -4 }, { 29461, 10, -4 }, { -9688, 10, -4 }, { 2923, 10, -3 }, { -6807, 10, -4 }, { 3632, 10, -4 }, { 34988, 10, -4 }, { -30266, 10, -4 }, { -30429, 10, -4 }, { -2405, 10, -4 }, { 8034, 10, -4 }, { 5015, 10, -4 }, { -43693, 10, -4 }, { -43856, 10, -4 }, { 2008, 10, -4 }, { 12766, 10, -4 }, { -50488, 10, -4 }, { 10731, 10, -4 }, { 8385, 10, -4 }, { 2546, 10, -4 }, { 23661, 10, -4 }, { -8831, 10, -4 }, { 8502, 10, -4 }, { 241, 10, -2 }, { -1648, 10, -4 }, { 1448, 10, -3 }, { 13397, 10, -4 }, { 34055, 10, -4 }, { 33713, 10, -4 }, { -12587, 10, -4 }, { 6225, 10, -4 }, { 43924, 10, -4 }, { -25117, 10, -4 }, { -25762, 10, -4 }, { -4793, 10, -4 }, { 14008, 10, -4 }, { -48858, 10, -4 }, { -49142, 10, -4 }, { -8091, 10, -4 }, { 4369, 10, -4 }, { 1879, 10, -4 }, { 15281, 10, -4 }, { 3325, 10, -4 }, { 2071, 10, -3 }, { -6094, 10, -3 }, { -23227, 10, -4 }, { 3386, 10, -4 }, { 20839, 10, -4 }, { 15058, 10, -4 }, { -1755, 10, -4 }, { -8129, 10, -4 }, { 6582, 10, -4 }, { 3245, 10, -4 }, { 28947, 10, -4 }, { 24471, 10, -4 }, { 28966, 10, -4 } }, z { { 17203, 10, -4 }, { 19867, 10, -4 }, { -7147, 10, -4 }, { 4517, 10, -4 }, { 25092, 10, -4 }, { 19905, 10, -4 }, { -8653, 10, -4 }, { -13841, 10, -4 }, { -15513, 10, -4 }, { 3631, 10, -4 }, { -7032, 10, -4 }, { 1595, 10, -3 }, { -12033, 10, -4 }, { -10026, 10, -4 }, { 13466, 10, -4 }, { -28164, 10, -4 }, { -10582, 10, -4 }, { 13978, 10, -4 }, { -3185, 10, -3 }, { -2167, 10, -3 }, { -757, 10, -4 }, { -23178, 10, -4 }, { -13098, 10, -4 }, { -3524, 10, -4 }, { -20032, 10, -4 }, { 883, 10, -4 }, { -8754, 10, -4 }, { -9667, 10, -4 }, { -92, 10, -4 }, { 3558, 10, -3 }, { 21329, 10, -4 }, { -3164, 10, -4 }, { 6237, 10, -4 }, { 6385, 10, -4 }, { 21133, 10, -4 }, { 23619, 10, -4 }, { -24778, 10, -4 }, { 24738, 10, -4 }, { 17812, 10, -4 }, { 10738, 10, -4 }, { 4742, 10, -4 }, { -35051, 10, -4 }, { -3903, 10, -4 }, { -41592, 10, -4 }, { -30498, 10, -4 }, { 6947, 10, -4 }, { -26241, 10, -4 }, { -18211, 10, -4 }, { -714, 10, -4 }, { -27568, 10, -4 }, { 9668, 10, -4 }, { -12064, 10, -4 }, { 5012, 10, -4 }, { 32202, 10, -4 }, { 44286, 10, -4 }, { 39223, 10, -4 }, { 30023, 10, -4 }, { 17117, 10, -4 }, { 1396, 10, -3 }, { -483, 10, -4 }, { 24295, 10, -4 }, { 12946, 10, -4 }, { 9629, 10, -4 }, { -707, 10, -4 }, { 2489, 10, -4 }, { 18999, 10, -4 }, { 14334, 10, -4 }, { 31382, 10, -4 }, { 23669, 10, -4 }, { 33817, 10, -4 }, { 16911, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04076D0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148354, 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 { 55971, 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 { "12788726 201 17469601175714628638", "13540713 5 17753883124264704380", "13782708 43 15430024436103502777", "13955234 65 18264222339555355559", "14840074 17 17970319634750603008", "15297060 5 18200865262252440418", "15392192 104 18117301288621785587", "15448158 6 14852150811253107288", "16090146 7 18047723148053313038", "16994733 274 16271916143126717659", "19319366 153 18342747308342927775", "20505436 4 17606700268519559140", "20739085 24 18190730956431756782", "21049683 271 18045522827759699750", "21781055 127 18272103690432727304", "23559900 14 18117571639206289039", "513202 73 17463654673703250234", "5385378 56 18272367538367367394", "57527293 21 17386575794475973743", "57527358 35 16198144432247835190", "57527573 199 17917705838139192424", "6058803 2 17611178643893190124", "6679774 75 18113625586269036442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70831, 10, -2 }, { 1644, 10, -2 }, { 486, 10, -2 }, { 329, 10, -2 }, { 3553, 10, -2 }, { 705, 10, -2 }, { 82, 10, -2 }, { -1582, 10, -2 }, { 2018, 10, -2 }, { -355, 10, -2 }, { -24, 10, -1 }, { -288, 10, -2 }, { -233, 10, -2 }, { -243, 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 { 1521692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 43, 105, 126, 83, 79, 112, 108, 136, 9, 120, 52, 103, 3, 124, 78, 53, 8, 46, 92, 110, 129, 57, 90, 59, 68, 97, 111, 61, 117, 101, 72, 106, 96, 113, 54, 40, 121, 24, 34, 38, 114, 6, 87, 107, 94, 67, 99, 66, 49, 16, 98, 123, 17, 127, 134, 32, 62, 47, 130, 122, 39, 14, 18, 37, 5, 25, 30, 135, 93, 4, 29, 115, 73, 26, 44, 118, 70, 102, 2, 63, 91, 7, 31, 125, 23, 89, 45, 42, 13, 81, 69, 51, 55, 22, 119, 48, 132, 100, 64, 20, 104, 95, 33, 15, 82, 41, 75, 71, 50, 28, 65, 12, 60, 35, 11, 77, 116, 19, 84, 36, 133, 10, 131, 56, 21, 80, 109, 74, 27, 88, 85, 76, 128, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "49", "1 -0.65", "10 -0.24", "11 -0.15", "12 0.26", "13 -0.14", "14 -0.14", "15 0.27", "16 -0.15", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.57", "20 -0.15", "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 -0.36", "30 0.27", "31 0.27", "32 -0.15", "33 0.28", "34 0.27", "35 0.27", "36 0.27", "4 0.05", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.81", "60 0.15", "61 0.5", "7 -0.18", "8 0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "3 1 2 18 anion", "5 4 7 9 10 11 rings", "6 13 20 21 25 26 27 rings", "6 14 23 24 28 29 32 rings", "6 9 11 16 17 19 22 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }