PC-Compounds ::= { { id { id cid 44484636 }, 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, 72, 73, 74 }, element { cl, s, f, o, o, o, o, o, o, n, 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, 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, 2, 2, 2, 2, 3, 4, 4, 5, 6, 6, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 35, 7, 8, 11, 28, 42, 15, 21, 20, 23, 64, 36, 16, 18, 20, 17, 25, 29, 36, 67, 36, 37, 70, 15, 16, 19, 43, 17, 44, 45, 46, 47, 48, 23, 24, 49, 50, 51, 52, 22, 22, 27, 26, 53, 54, 55, 56, 57, 58, 59, 60, 29, 61, 30, 62, 31, 32, 30, 63, 33, 65, 34, 66, 35, 68, 35, 69, 38, 39, 40, 71, 41, 72, 42, 73, 42, 74 }, order { single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 14, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 23, bottom 24, below 49, parity clockwise, 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, 72, 73, 74 }, conformers { { x { { -5172, 10, -4 }, { 1064, 10, -3 }, { -1957, 10, -4 }, { 1782, 10, -4 }, { 1549, 10, -3 }, { 11491, 10, -4 }, { 19251, 10, -4 }, { 15512, 10, -4 }, { -948, 10, -4 }, { -3935, 10, -4 }, { -4557, 10, -4 }, { 192, 10, -3 }, { 1359, 10, -4 }, { -16799, 10, -4 }, { -11359, 10, -4 }, { -17004, 10, -4 }, { -9741, 10, -4 }, { -1064, 10, -4 }, { -30925, 10, -4 }, { 5331, 10, -4 }, { 1365, 10, -4 }, { 3048, 10, -4 }, { 11716, 10, -4 }, { 12, 10, -4 }, { -15313, 10, -4 }, { 3313, 10, -4 }, { 14, 10, -4 }, { 6182, 10, -4 }, { 1741, 10, -4 }, { 109, 10, -4 }, { 2552, 10, -4 }, { 6302, 10, -4 }, { -959, 10, -4 }, { 2791, 10, -4 }, { -84, 10, -3 }, { 611, 10, -4 }, { 51, 10, -3 }, { 1474, 10, -4 }, { -1289, 10, -4 }, { 637, 10, -4 }, { -2127, 10, -4 }, { -1165, 10, -4 }, { -10245, 10, -4 }, { -18366, 10, -4 }, { -24201, 10, -4 }, { -20471, 10, -4 }, { -19201, 10, -4 }, { -2855, 10, -4 }, { -9397, 10, -4 }, { -31019, 10, -4 }, { -34904, 10, -4 }, { -37794, 10, -4 }, { 124, 10, -2 }, { 20765, 10, -4 }, { -8701, 10, -4 }, { 341, 10, -4 }, { 8967, 10, -4 }, { -20147, 10, -4 }, { -22858, 10, -4 }, { -11248, 10, -4 }, { 4713, 10, -4 }, { -1047, 10, -4 }, { -1055, 10, -4 }, { 19692, 10, -4 }, { 2347, 10, -4 }, { 9054, 10, -4 }, { 3174, 10, -4 }, { -3777, 10, -4 }, { 2919, 10, -4 }, { 2672, 10, -4 }, { 2879, 10, -4 }, { -2123, 10, -4 }, { 1388, 10, -4 }, { -3527, 10, -4 } }, y { { -42624, 10, -4 }, { -19896, 10, -4 }, { -31769, 10, -4 }, { 93, 10, -2 }, { 39702, 10, -4 }, { 57258, 10, -4 }, { -8429, 10, -4 }, { -31039, 10, -4 }, { -15382, 10, -4 }, { 37911, 10, -4 }, { -14462, 10, -4 }, { 7423, 10, -4 }, { 111, 10, -4 }, { 21822, 10, -4 }, { 7873, 10, -4 }, { 31612, 10, -4 }, { -1486, 10, -4 }, { 50018, 10, -4 }, { 2081, 10, -3 }, { 33573, 10, -4 }, { 8856, 10, -4 }, { 20617, 10, -4 }, { 48292, 10, -4 }, { 61945, 10, -4 }, { -24649, 10, -4 }, { 2015, 10, -3 }, { -34, 10, -2 }, { -26304, 10, -4 }, { 7923, 10, -4 }, { -3823, 10, -4 }, { -39704, 10, -4 }, { -1795, 10, -3 }, { -44751, 10, -4 }, { -22997, 10, -4 }, { -36397, 10, -4 }, { -3862, 10, -4 }, { -8025, 10, -4 }, { -2274, 10, -4 }, { -21797, 10, -4 }, { -10293, 10, -4 }, { -29817, 10, -4 }, { -24066, 10, -4 }, { 26037, 10, -4 }, { 3242, 10, -4 }, { 39721, 10, -4 }, { 26492, 10, -4 }, { -2976, 10, -4 }, { 3043, 10, -4 }, { 51922, 10, -4 }, { 15166, 10, -4 }, { 30757, 10, -4 }, { 15964, 10, -4 }, { 38149, 10, -4 }, { 50242, 10, -4 }, { 62501, 10, -4 }, { 71253, 10, -4 }, { 61854, 10, -4 }, { -26772, 10, -4 }, { -20961, 10, -4 }, { -33889, 10, -4 }, { 29276, 10, -4 }, { -12637, 10, -4 }, { -1365, 10, -3 }, { 55805, 10, -4 }, { -46373, 10, -4 }, { -7476, 10, -4 }, { 16365, 10, -4 }, { -55211, 10, -4 }, { -16369, 10, -4 }, { 1004, 10, -3 }, { 8444, 10, -4 }, { -27, 10, -1 }, { -5821, 10, -4 }, { -40542, 10, -4 } }, z { { 916, 10, -2 }, { 35215, 10, -4 }, { -106675, 10, -4 }, { 15943, 10, -4 }, { -1692, 10, -4 }, { 37989, 10, -4 }, { 3745, 10, -3 }, { 27294, 10, -4 }, { -44077, 10, -4 }, { 11148, 10, -4 }, { 28975, 10, -4 }, { -39539, 10, -4 }, { -6144, 10, -3 }, { 25661, 10, -4 }, { 21639, 10, -4 }, { 13691, 10, -4 }, { 33621, 10, -4 }, { 18758, 10, -4 }, { 31537, 10, -4 }, { 1592, 10, -4 }, { 2264, 10, -4 }, { -5083, 10, -4 }, { 2694, 10, -3 }, { 9344, 10, -4 }, { 27418, 10, -4 }, { -19051, 10, -4 }, { -4296, 10, -4 }, { 51112, 10, -4 }, { -25595, 10, -4 }, { -18236, 10, -4 }, { 52463, 10, -4 }, { 62282, 10, -4 }, { 64982, 10, -4 }, { 74803, 10, -4 }, { 76153, 10, -4 }, { -47994, 10, -4 }, { -72985, 10, -4 }, { -85657, 10, -4 }, { -71695, 10, -4 }, { -97038, 10, -4 }, { -83076, 10, -4 }, { -95747, 10, -4 }, { 33396, 10, -4 }, { 14532, 10, -4 }, { 15368, 10, -4 }, { 4643, 10, -4 }, { 38916, 10, -4 }, { 40833, 10, -4 }, { 25641, 10, -4 }, { 40902, 10, -4 }, { 33832, 10, -4 }, { 24518, 10, -4 }, { 31028, 10, -4 }, { 21098, 10, -4 }, { 2721, 10, -4 }, { 15123, 10, -4 }, { 3076, 10, -4 }, { 36992, 10, -4 }, { 20397, 10, -4 }, { 23213, 10, -4 }, { -24802, 10, -4 }, { 1304, 10, -4 }, { -22577, 10, -4 }, { 43009, 10, -4 }, { 43891, 10, -4 }, { 61456, 10, -4 }, { -44218, 10, -4 }, { 65884, 10, -4 }, { 83418, 10, -4 }, { -632, 10, -2 }, { -86802, 10, -4 }, { -62263, 10, -4 }, { -106905, 10, -4 }, { -8209, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6C81C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1258484, 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 { 60968, 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 { "10050765 1 15743500715884143540", "10319688 140 15813308764939334640", "10411042 1 15674257849995318776", "10462674 369 15966715870126143738", "11297750 10 15029671387658719849", "11409948 8 14885274789294699883", "11411753 29 15379550221286089164", "11411753 3 14664874289855192260", "11621639 148 15311431172076639001", "11621639 208 15590384977595650687", "11672396 167 15456955942766238470", "117089 54 15894094222086001430", "11756154 67 15675382654669839422", "11828532 37 16172476268361627543", "12013929 94 15676510710740891938", "12522641 126 15954895024995208524", "12522641 68 15584774251395181900", "13248334 5 15667504752657480824", "13692115 27 15968406961690167136", "14068700 675 15888747207135120482", "15324884 4 13659155414865166281", "15347591 1 15742656329487105932", "15773216 30 15883116728370144808", "16990366 60 15528169030195462903", "20165401 70 15457520043696950542", "20771845 171 15808528028505436560", "20771845 65 15675946790350888381", "21049683 271 15748286937180487257", "21362267 313 16033425525537532639", "21792938 169 15022072752961167362", "22899556 105 16324476054688453040", "23523766 6 15814997529132296528", "23569914 2 15000762813842104794", "23729398 52 15884804491382337768", "25242607 90 15315653283785178911", "255183 451 15745752524096824712", "3918712 181 9068982840542423558", "6057620 51 15959398534170265546", "6700243 42 16477332364890556432", "9831232 110 15599100754322294134", "9962374 69 15244160920454745582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80765, 10, -2 }, { 2713, 10, -2 }, { 842, 10, -2 }, { 141, 10, -2 }, { 5982, 10, -2 }, { 114, 10, -1 }, { -66, 10, -2 }, { -5272, 10, -2 }, { -27, 10, -2 }, { -1284, 10, -2 }, { 125, 10, -2 }, { -212, 10, -2 }, { 103, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 169874, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 25, 11, 27, 21, 9, 33, 24, 19, 23, 8, 38, 16, 34, 26, 20, 40, 37, 3, 17, 30, 35, 5, 28, 36, 31, 7, 22, 15, 14, 18, 6, 29, 42, 39, 12, 13, 10, 32, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.18", "10 -0.66", "11 -0.85", "12 -0.55", "13 -0.55", "15 0.28", "16 0.3", "17 0.36", "18 0.3", "2 1.45", "20 0.54", "21 0.08", "22 0.09", "23 0.28", "25 0.36", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.12", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "36 0.69", "37 0.12", "38 -0.15", "39 -0.15", "4 -0.36", "40 -0.15", "41 -0.15", "42 0.19", "5 -0.57", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "66 0.15", "67 0.37", "68 0.15", "69 0.15", "7 -0.65", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.65", "9 -0.57" } }, { 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 { 11, 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 12 donor", "1 13 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 21 22 26 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 37 38 39 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }