PC-Compounds ::= { { id { id cid 51001535 }, 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 }, element { o, o, o, o, o, o, 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, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 17, 19, 26, 32, 62, 32, 8, 8, 22, 26, 58, 28, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 20, 21, 23, 54, 24, 55, 23, 24, 56, 57, 26, 27, 28, 29, 32, 30, 31, 59, 31, 60, 61 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 1998, 10, -3 }, { -35251, 10, -4 }, { -7012, 10, -3 }, { -51532, 10, -4 }, { -43869, 10, -4 }, { -4203, 10, -3 }, { -3306, 10, -3 }, { -47227, 10, -4 }, { 77556, 10, -4 }, { 91525, 10, -4 }, { 67162, 10, -4 }, { 102079, 10, -4 }, { 53346, 10, -4 }, { 115954, 10, -4 }, { 42994, 10, -4 }, { 126583, 10, -4 }, { 29224, 10, -4 }, { 140431, 10, -4 }, { 6885, 10, -4 }, { 1799, 10, -4 }, { -1345, 10, -4 }, { -19747, 10, -4 }, { -11515, 10, -4 }, { -14661, 10, -4 }, { -54039, 10, -4 }, { -39853, 10, -4 }, { -64116, 10, -4 }, { -57293, 10, -4 }, { -77447, 10, -4 }, { -70623, 10, -4 }, { -80699, 10, -4 }, { -61093, 10, -4 }, { 74272, 10, -4 }, { 78119, 10, -4 }, { 9107, 10, -3 }, { 94599, 10, -4 }, { 70296, 10, -4 }, { 66637, 10, -4 }, { 102295, 10, -4 }, { 99333, 10, -4 }, { 50145, 10, -4 }, { 53921, 10, -4 }, { 115804, 10, -4 }, { 118552, 10, -4 }, { 4625, 10, -3 }, { 42252, 10, -4 }, { 124179, 10, -4 }, { 126652, 10, -4 }, { 29747, 10, -4 }, { 26246, 10, -4 }, { 140798, 10, -4 }, { 143271, 10, -4 }, { 147873, 10, -4 }, { 7798, 10, -4 }, { 2566, 10, -4 }, { -14725, 10, -4 }, { -20961, 10, -4 }, { -38413, 10, -4 }, { -8555, 10, -3 }, { -73319, 10, -4 }, { -91081, 10, -4 }, { -68016, 10, -4 } }, y { { -20104, 10, -4 }, { 4207, 10, -4 }, { -26459, 10, -4 }, { -20166, 10, -4 }, { 35715, 10, -4 }, { 28551, 10, -4 }, { -3752, 10, -4 }, { 27991, 10, -4 }, { 1425, 10, -4 }, { 1614, 10, -4 }, { -5897, 10, -4 }, { 8285, 10, -4 }, { -5514, 10, -4 }, { 7545, 10, -4 }, { -13094, 10, -4 }, { 1386, 10, -3 }, { -1313, 10, -3 }, { 12843, 10, -4 }, { -16089, 10, -4 }, { -10685, 10, -4 }, { -17387, 10, -4 }, { -7874, 10, -4 }, { -6578, 10, -4 }, { -13279, 10, -4 }, { 5516, 10, -4 }, { 1865, 10, -4 }, { -3836, 10, -4 }, { 1824, 10, -3 }, { -466, 10, -4 }, { 21611, 10, -4 }, { 12257, 10, -4 }, { -17215, 10, -4 }, { 11757, 10, -4 }, { -3354, 10, -4 }, { 6796, 10, -4 }, { -8709, 10, -4 }, { -16308, 10, -4 }, { -1273, 10, -4 }, { 3329, 10, -4 }, { 18758, 10, -4 }, { 4899, 10, -4 }, { -9966, 10, -4 }, { 12666, 10, -4 }, { -2937, 10, -4 }, { -23454, 10, -4 }, { -8648, 10, -4 }, { 24409, 10, -4 }, { 8875, 10, -4 }, { -18085, 10, -4 }, { -2659, 10, -4 }, { 17993, 10, -4 }, { 2388, 10, -4 }, { 17432, 10, -4 }, { -9769, 10, -4 }, { -21583, 10, -4 }, { -2563, 10, -4 }, { -14345, 10, -4 }, { -4978, 10, -4 }, { -7466, 10, -4 }, { 31491, 10, -4 }, { 14896, 10, -4 }, { -35432, 10, -4 } }, z { { -8038, 10, -4 }, { 16472, 10, -4 }, { 5844, 10, -4 }, { 17313, 10, -4 }, { 4913, 10, -4 }, { -15756, 10, -4 }, { -5546, 10, -4 }, { -4366, 10, -4 }, { 3957, 10, -4 }, { -2314, 10, -4 }, { -4559, 10, -4 }, { 6536, 10, -4 }, { 2025, 10, -4 }, { 119, 10, -4 }, { -6338, 10, -4 }, { 9105, 10, -4 }, { 187, 10, -4 }, { 2912, 10, -4 }, { -7415, 10, -4 }, { 4397, 10, -4 }, { -18602, 10, -4 }, { -6166, 10, -4 }, { 5021, 10, -4 }, { -17977, 10, -4 }, { 2817, 10, -4 }, { 5348, 10, -4 }, { 5171, 10, -4 }, { -1883, 10, -4 }, { 2826, 10, -4 }, { -4227, 10, -4 }, { -1874, 10, -4 }, { 10097, 10, -4 }, { 5635, 10, -4 }, { 13817, 10, -4 }, { -11972, 10, -4 }, { -4407, 10, -4 }, { -5991, 10, -4 }, { -14489, 10, -4 }, { 16318, 10, -4 }, { 827, 10, -3 }, { 3285, 10, -4 }, { 12031, 10, -4 }, { -958, 10, -3 }, { -1802, 10, -4 }, { -7908, 10, -4 }, { -16342, 10, -4 }, { 10865, 10, -4 }, { 18868, 10, -4 }, { 9953, 10, -4 }, { 1617, 10, -4 }, { -6741, 10, -4 }, { 1343, 10, -4 }, { 9496, 10, -4 }, { 13405, 10, -4 }, { -2783, 10, -3 }, { 14528, 10, -4 }, { -26772, 10, -4 }, { -14118, 10, -4 }, { 469, 10, -3 }, { -7882, 10, -4 }, { -367, 10, -3 }, { 9203, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030A38BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88633, 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 { 61039, 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 { "10 15 18412543193302710287", "10168742 298 8574438678022964312", "12098696 120 18060142046991314958", "12498461 61 13912331204729279553", "12559415 43 18059847373549118384", "13740195 50 18335700559927216162", "13911987 19 17274818001203178711", "14344974 52 16702014323468716682", "15274700 256 18334576901408487051", "155225 1 18272369776915441784", "17686467 74 18260831523094090329", "1818759 1 7853573518323518952", "20505436 4 18343012290799430390", "23559900 14 18409729535675336097", "3711267 37 18272379689795575808", "44280117 145 18201437013395951191", "54039377 194 8574710205269412282", "57676310 188 12679470763523416492", "57828716 72 18335693915930048877", "57828716 8 14346085248538415705", "9937071 3 12107783005288637432", "9953998 17 17748547047773832763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61337, 10, -2 }, { 4404, 10, -2 }, { 272, 10, -2 }, { 124, 10, -2 }, { 17798, 10, -2 }, { 151, 10, -2 }, { -17, 10, -2 }, { 268, 10, -1 }, { 1023, 10, -2 }, { -54, 10, -1 }, { -41, 10, -2 }, { -121, 10, -2 }, { -36, 10, -2 }, { 28, 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 { 1266608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 90, 64, 52, 73, 30, 56, 50, 49, 19, 95, 53, 23, 26, 17, 97, 92, 34, 69, 84, 79, 60, 70, 29, 9, 45, 72, 55, 67, 47, 13, 58, 32, 89, 71, 80, 94, 91, 7, 25, 43, 10, 20, 24, 28, 12, 83, 62, 39, 38, 27, 15, 87, 48, 3, 77, 68, 44, 85, 35, 4, 75, 78, 65, 86, 6, 99, 98, 36, 11, 2, 40, 59, 74, 82, 33, 22, 57, 8, 63, 81, 46, 5, 93, 76, 96, 42, 31, 16, 14, 21, 54, 61, 18, 37, 88, 41, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "17 0.28", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.09", "26 0.54", "27 0.09", "28 0.13", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.63", "4 -0.57", "5 -0.52", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.52", "60 0.15", "61 0.15", "62 0.5", "7 -0.55", "8 0.91" } }, { 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 { 15, 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 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 32 anion", "6 19 20 21 22 23 24 rings", "6 25 27 28 29 30 31 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 } } }