PC-Compounds ::= { { id { id cid 56642956 }, 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 }, element { br, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 13, 18, 23, 25, 8, 43, 23, 9, 10, 11, 14, 18, 12, 12, 27, 28, 15, 16, 17, 29, 30, 13, 14, 21, 19, 31, 20, 32, 24, 33, 23, 22, 22, 34, 35, 36, 37, 38, 39, 40, 26, 41, 42, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 4, right 12, rtop 13, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 6643, 10, -4 }, { 9394, 10, -4 }, { 46285, 10, -4 }, { -30162, 10, -4 }, { 36596, 10, -4 }, { -27968, 10, -4 }, { 23403, 10, -4 }, { -16564, 10, -4 }, { -21826, 10, -4 }, { -20022, 10, -4 }, { -42372, 10, -4 }, { -12618, 10, -4 }, { 172, 10, -3 }, { 10694, 10, -4 }, { -12026, 10, -4 }, { -20161, 10, -4 }, { -48196, 10, -4 }, { 23872, 10, -4 }, { -4169, 10, -4 }, { -12306, 10, -4 }, { 7923, 10, -4 }, { -4308, 10, -4 }, { 35609, 10, -4 }, { -57032, 10, -4 }, { 58688, 10, -4 }, { 68903, 10, -4 }, { -16674, 10, -4 }, { -29372, 10, -4 }, { -45251, 10, -4 }, { -46599, 10, -4 }, { -12075, 10, -4 }, { -26231, 10, -4 }, { -45272, 10, -4 }, { -12389, 10, -4 }, { -1134, 10, -4 }, { 16179, 10, -4 }, { 6652, 10, -4 }, { 176, 10, -3 }, { -61002, 10, -4 }, { -60431, 10, -4 }, { 57187, 10, -4 }, { 62149, 10, -4 }, { -31469, 10, -4 }, { 78526, 10, -4 }, { 65462, 10, -4 }, { 70344, 10, -4 } }, y { { 38973, 10, -4 }, { -6968, 10, -4 }, { -1115, 10, -4 }, { -32537, 10, -4 }, { 5049, 10, -4 }, { -727, 10, -4 }, { -12274, 10, -4 }, { -30097, 10, -4 }, { -107, 10, -2 }, { 8795, 10, -4 }, { -712, 10, -4 }, { -19369, 10, -4 }, { -15362, 10, -4 }, { -17276, 10, -4 }, { 17607, 10, -4 }, { 9394, 10, -4 }, { 9911, 10, -4 }, { -6627, 10, -4 }, { 27017, 10, -4 }, { 18807, 10, -4 }, { -24086, 10, -4 }, { 27616, 10, -4 }, { -473, 10, -4 }, { 7531, 10, -4 }, { 4738, 10, -4 }, { 2884, 10, -4 }, { -5906, 10, -4 }, { -1702, 10, -3 }, { 125, 10, -3 }, { -10533, 10, -4 }, { 17299, 10, -4 }, { 2525, 10, -4 }, { 20216, 10, -4 }, { 1925, 10, -3 }, { -20103, 10, -4 }, { -22671, 10, -4 }, { -34846, 10, -4 }, { 34883, 10, -4 }, { 157, 10, -2 }, { -2517, 10, -4 }, { 15414, 10, -4 }, { -169, 10, -4 }, { -40651, 10, -4 }, { 7251, 10, -4 }, { 7579, 10, -4 }, { -7753, 10, -4 } }, z { { 6353, 10, -4 }, { 14263, 10, -4 }, { 1547, 10, -4 }, { -1567, 10, -4 }, { 21498, 10, -4 }, { 2577, 10, -4 }, { -6804, 10, -4 }, { -355, 10, -3 }, { 11116, 10, -4 }, { -414, 10, -3 }, { 969, 10, -4 }, { 2666, 10, -4 }, { 1428, 10, -4 }, { -8867, 10, -4 }, { 3139, 10, -4 }, { -18077, 10, -4 }, { 9728, 10, -4 }, { 5057, 10, -4 }, { -3515, 10, -4 }, { -24732, 10, -4 }, { -21685, 10, -4 }, { -17451, 10, -4 }, { 10264, 10, -4 }, { 19487, 10, -4 }, { 5656, 10, -4 }, { -5361, 10, -4 }, { 19466, 10, -4 }, { 15943, 10, -4 }, { -9425, 10, -4 }, { 3402, 10, -4 }, { 14012, 10, -4 }, { -23916, 10, -4 }, { 7855, 10, -4 }, { -35583, 10, -4 }, { -2637, 10, -3 }, { -28738, 10, -4 }, { -20145, 10, -4 }, { -2279, 10, -3 }, { 25415, 10, -4 }, { 21739, 10, -4 }, { 7593, 10, -4 }, { 14817, 10, -4 }, { -6758, 10, -4 }, { -2548, 10, -4 }, { -14636, 10, -4 }, { -7529, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D8C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693448, 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 { 45671, 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 { "10165383 225 18201726123932678162", "10675989 125 16674405267787740701", "1100329 8 18337396053332033321", "11595378 159 17530958052176528850", "12035758 1 18261688021108765641", "12422481 6 18335708302920210640", "12596602 18 15864067650932589248", "12633257 1 18409728490906578417", "13140716 1 18263651834653954441", "133893 2 17535191369485497647", "13994607 96 18187629294253997062", "14142880 1 18058711620169159135", "14840074 17 18114190764924966284", "14955137 171 18194150472397061595", "17492 54 17974530750883288375", "17980427 23 18271811276173787927", "20600515 1 18115045051257817031", "20691752 17 17387402656752134401", "20905425 154 17688325894156555967", "23419403 2 17757802878558969719", "23557571 272 18189908512664158646", "23558518 356 17261294913676360924", "56638632 10 18272649001135182873", "57527585 21 18055332670466007956", "9925002 15 16979261887427498486", "9981440 41 17398346920759541273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51231, 10, -2 }, { 102, 10, -1 }, { 37, 10, -1 }, { 193, 10, -2 }, { 1103, 10, -2 }, { 117, 10, -2 }, { -63, 10, -2 }, { 98, 10, -2 }, { 451, 10, -2 }, { -146, 10, -2 }, { -106, 10, -2 }, { -57, 10, -2 }, { 46, 10, -2 }, { 51, 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 { 1038599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 130, 65, 45, 97, 117, 121, 148, 77, 157, 22, 56, 68, 171, 137, 93, 166, 102, 30, 34, 66, 91, 95, 33, 26, 19, 74, 111, 85, 43, 108, 109, 46, 72, 115, 81, 73, 92, 10, 136, 2, 76, 172, 94, 51, 134, 71, 124, 63, 135, 87, 163, 57, 132, 147, 50, 80, 126, 129, 131, 29, 138, 158, 110, 59, 167, 173, 177, 36, 151, 112, 105, 48, 14, 39, 125, 107, 62, 143, 146, 44, 86, 106, 150, 69, 159, 23, 9, 128, 114, 127, 41, 141, 78, 60, 20, 113, 98, 170, 88, 156, 133, 24, 161, 101, 164, 118, 55, 119, 162, 160, 168, 42, 144, 100, 155, 17, 21, 116, 82, 58, 40, 15, 84, 104, 49, 145, 7, 122, 5, 32, 28, 99, 18, 25, 139, 153, 16, 53, 96, 176, 64, 11, 103, 37, 152, 120, 89, 169, 174, 6, 83, 154, 140, 54, 90, 8, 149, 175, 61, 35, 67, 1, 13, 79, 165, 31, 47, 70, 75, 38, 52, 27, 12, 123, 142, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.11", "10 0.1", "11 0.51", "12 0.47", "13 -0.05", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.29", "18 0.29", "19 0.11", "2 -0.08", "20 -0.15", "21 0.18", "22 -0.15", "23 0.81", "24 -0.3", "25 0.28", "3 -0.43", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "43 0.4", "5 -0.57", "6 -0.84", "7 -0.57", "8 -0.51", "9 0.43" } }, { 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 { 9, 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 { "9", "1 1 hydrophobe", "1 24 hydrophobe", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "1 8 acceptor", "5 2 7 13 14 18 rings", "6 10 15 16 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }