PC-Compounds ::= { { id { id cid 5329255 }, 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 }, element { 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 14, 15, 26, 50, 27, 51, 30, 52, 31, 53, 12, 14, 40, 13, 15, 41, 32, 33, 12, 13, 34, 35, 36, 37, 38, 39, 16, 17, 20, 32, 21, 33, 20, 22, 24, 21, 23, 25, 42, 43, 26, 44, 27, 45, 28, 46, 29, 47, 30, 31, 30, 48, 31, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, triple, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { planar { left 16, ltop 14, lbottom 32, right 20, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 33, right 21, rtop 43, rbottom 19, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -33068, 10, -4 }, { 33097, 10, -4 }, { -86379, 10, -4 }, { 86416, 10, -4 }, { -96331, 10, -4 }, { 96295, 10, -4 }, { -16384, 10, -4 }, { 16401, 10, -4 }, { -32389, 10, -4 }, { 3237, 10, -3 }, { -2, 10, -4 }, { -5351, 10, -4 }, { 5379, 10, -4 }, { -29637, 10, -4 }, { 29656, 10, -4 }, { -3972, 10, -3 }, { 39726, 10, -4 }, { -64109, 10, -4 }, { 64106, 10, -4 }, { -52696, 10, -4 }, { 52705, 10, -4 }, { -69945, 10, -4 }, { 69967, 10, -4 }, { -69096, 10, -4 }, { 69058, 10, -4 }, { -80769, 10, -4 }, { 80781, 10, -4 }, { -79919, 10, -4 }, { 7987, 10, -3 }, { -85756, 10, -4 }, { 85732, 10, -4 }, { -35698, 10, -4 }, { 35691, 10, -4 }, { -7973, 10, -4 }, { 7951, 10, -4 }, { 245, 10, -3 }, { -8583, 10, -4 }, { -2412, 10, -4 }, { 8629, 10, -4 }, { -14096, 10, -4 }, { 14104, 10, -4 }, { -55683, 10, -4 }, { 557, 10, -2 }, { -66067, 10, -4 }, { 66117, 10, -4 }, { -64655, 10, -4 }, { 64596, 10, -4 }, { -83705, 10, -4 }, { 83628, 10, -4 }, { -81635, 10, -4 }, { 81696, 10, -4 }, { -98395, 10, -4 }, { 98335, 10, -4 } }, y { { -27708, 10, -4 }, { -27779, 10, -4 }, { 2344, 10, -3 }, { 23353, 10, -4 }, { 22257, 10, -4 }, { 22322, 10, -4 }, { -12416, 10, -4 }, { -1246, 10, -3 }, { 17006, 10, -4 }, { 17033, 10, -4 }, { -29153, 10, -4 }, { -2078, 10, -3 }, { -20848, 10, -4 }, { -16583, 10, -4 }, { -16632, 10, -4 }, { -6347, 10, -4 }, { -6367, 10, -4 }, { -1468, 10, -4 }, { -147, 10, -3 }, { -9899, 10, -4 }, { -9923, 10, -4 }, { 7105, 10, -4 }, { 705, 10, -3 }, { -205, 10, -3 }, { -1976, 10, -4 }, { 15096, 10, -4 }, { 15062, 10, -4 }, { 5942, 10, -4 }, { 6038, 10, -4 }, { 14514, 10, -4 }, { 14556, 10, -4 }, { 6539, 10, -4 }, { 6545, 10, -4 }, { -35676, 10, -4 }, { -35683, 10, -4 }, { -14258, 10, -4 }, { -27438, 10, -4 }, { -14348, 10, -4 }, { -2755, 10, -3 }, { -3136, 10, -4 }, { -3161, 10, -4 }, { -19711, 10, -4 }, { -19756, 10, -4 }, { 7565, 10, -4 }, { 7451, 10, -4 }, { -8687, 10, -4 }, { -857, 10, -3 }, { 5387, 10, -4 }, { 5542, 10, -4 }, { 22514, 10, -4 }, { 22378, 10, -4 }, { 20524, 10, -4 }, { 20643, 10, -4 } }, z { { -12433, 10, -4 }, { 12327, 10, -4 }, { -15572, 10, -4 }, { 15616, 10, -4 }, { 10346, 10, -4 }, { -10336, 10, -4 }, { -7748, 10, -4 }, { 7777, 10, -4 }, { 452, 10, -3 }, { -4363, 10, -4 }, { -11, 10, -4 }, { -1161, 10, -3 }, { 11621, 10, -4 }, { -8464, 10, -4 }, { 8432, 10, -4 }, { -3896, 10, -4 }, { 3896, 10, -4 }, { -739, 10, -4 }, { 701, 10, -4 }, { -4627, 10, -4 }, { 457, 10, -3 }, { -10067, 10, -4 }, { 10063, 10, -4 }, { 12274, 10, -4 }, { -1233, 10, -3 }, { -6383, 10, -4 }, { 6395, 10, -4 }, { 1596, 10, -3 }, { -15998, 10, -4 }, { 6631, 10, -4 }, { -6636, 10, -4 }, { 752, 10, -4 }, { -665, 10, -4 }, { 3758, 10, -4 }, { -381, 10, -3 }, { -15673, 10, -4 }, { -1969, 10, -3 }, { 15735, 10, -4 }, { 19656, 10, -4 }, { -434, 10, -3 }, { 4431, 10, -4 }, { -8249, 10, -4 }, { 8127, 10, -4 }, { -20222, 10, -4 }, { 20231, 10, -4 }, { 19654, 10, -4 }, { -19736, 10, -4 }, { 26131, 10, -4 }, { -26183, 10, -4 }, { -24012, 10, -4 }, { 24064, 10, -4 }, { 19692, 10, -4 }, { -19697, 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 "0051516700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727867, 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 { 60909, 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 18113617863869702715", "11181472 205 17775013332162911954", "11273773 46 11023820683204564141", "11386260 185 15267050485002425586", "11578821 258 18261390019088337957", "12098696 120 18410295804425206030", "12539765 74 18342459223059309606", "12592606 108 11167940255650484816", "13627175 23 18337121119448284353", "14394314 77 18412260649538629953", "14400156 260 18334852815145620560", "15183329 4 17132122342599927714", "15188451 53 8358262540648320414", "15198563 99 16128108779931671472", "15347590 135 15719387317621089977", "15461852 350 16343698863874571693", "15690457 1 9079116648631091998", "1577012 14 18411692197109766135", "16991971 28 10592045778027370926", "1754908 1 15213019345072359121", "1754911 235 17988925574014652368", "17899979 19 18408605851328851889", "19302320 297 17385728037015380068", "2026 5 9511469922024691373", "20505436 4 18410569587106174278", "20766409 102 18341616963483784489", "21095123 293 18333733528745173748", "21895431 317 9583250418148648716", "22149856 69 17749106669760167222", "23576562 1 16701157837758656137", "24771293 8 18113898281962946055", "25269216 80 16701725147552419751", "3178227 256 17022903467271343974", "3711267 37 18411145735567488121", "4403749 210 18113618989631760731", "44389302 135 8069486811198487132", "4516262 110 18337102389560221431", "474113 269 14835854920328533262", "4760202 170 17060051602015215624", "5758199 1 18259421935854539034", "59682541 35 15719396143831643767", "6081469 158 12175625070685128746", "6201320 221 14404359252434428084", "9689198 14 18410015437540125350", "9953998 17 16588026827298144547", "9962374 69 12180141898959827603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62398, 10, -2 }, { 3642, 10, -2 }, { 288, 10, -2 }, { 142, 10, -2 }, { 4, 10, -2 }, { 8, 10, -1 }, { 0, 10, 0 }, { -3312, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -1 }, { -86, 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 { 1321068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 11, 9, 22, 61, 4, 63, 20, 68, 32, 48, 44, 81, 21, 14, 7, 60, 58, 23, 18, 56, 19, 8, 31, 50, 15, 40, 38, 62, 29, 77, 36, 49, 78, 70, 46, 28, 54, 34, 39, 53, 66, 41, 24, 73, 65, 76, 26, 33, 75, 30, 42, 80, 51, 35, 67, 59, 57, 64, 13, 74, 79, 6, 55, 69, 3, 71, 45, 37, 47, 5, 17, 43, 2, 25, 72, 10, 52, 27, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.56", "12 0.3", "13 0.3", "14 0.62", "15 0.62", "16 0.08", "17 0.08", "18 0.03", "19 0.03", "2 -0.57", "20 -0.18", "21 -0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.53", "30 0.08", "31 0.08", "32 0.49", "33 0.49", "4 -0.53", "40 0.37", "41 0.37", "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 -0.53", "50 0.45", "51 0.45", "52 0.45", "53 0.45", "6 -0.53", "7 -0.73", "8 -0.73", "9 -0.56" } }, { 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 { 1, 10, 1 } }, { 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 10 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 18 22 24 26 28 30 rings", "6 19 23 25 27 29 31 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 105 } } }