PC-Compound ::= { id { id cid 56639538 }, 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 }, element { s, f, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 28 }, aid2 { 20, 23, 27, 15, 24, 8, 11, 13, 12, 15, 40, 19, 24, 47, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 41, 42, 43, 16, 17, 18, 19, 44, 21, 45, 20, 21, 46, 23, 24, 25, 26, 27, 48, 28, 49, 28, 50 }, order { single, single, single, double, 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, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 29, parity counterclockwise, 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 }, conformers { { x { { -37301, 10, -4 }, { -60986, 10, -4 }, { 24852, 10, -4 }, { -44992, 10, -4 }, { 62653, 10, -4 }, { 2992, 10, -3 }, { -25246, 10, -4 }, { 48124, 10, -4 }, { 44009, 10, -4 }, { 54748, 10, -4 }, { 64502, 10, -4 }, { 44202, 10, -4 }, { 68526, 10, -4 }, { 83412, 10, -4 }, { 21053, 10, -4 }, { 6925, 10, -4 }, { -2727, 10, -4 }, { 3001, 10, -4 }, { -16429, 10, -4 }, { -20369, 10, -4 }, { -10562, 10, -4 }, { -43851, 10, -4 }, { -44118, 10, -4 }, { -38213, 10, -4 }, { -49646, 10, -4 }, { -50145, 10, -4 }, { -55545, 10, -4 }, { -55797, 10, -4 }, { 43248, 10, -4 }, { 43681, 10, -4 }, { 34111, 10, -4 }, { 50513, 10, -4 }, { 59731, 10, -4 }, { 61868, 10, -4 }, { 74705, 10, -4 }, { 48917, 10, -4 }, { 47315, 10, -4 }, { 67134, 10, -4 }, { 63682, 10, -4 }, { 26365, 10, -4 }, { 85647, 10, -4 }, { 88517, 10, -4 }, { 87797, 10, -4 }, { 377, 10, -4 }, { 10121, 10, -4 }, { -13377, 10, -4 }, { -21196, 10, -4 }, { -49581, 10, -4 }, { -50512, 10, -4 }, { -6041, 10, -3 } }, y { { 15763, 10, -4 }, { -33376, 10, -4 }, { 18405, 10, -4 }, { 10721, 10, -4 }, { -7295, 10, -4 }, { 8411, 10, -4 }, { 1296, 10, -3 }, { -5527, 10, -4 }, { -17639, 10, -4 }, { -28153, 10, -4 }, { -2161, 10, -3 }, { 7585, 10, -4 }, { 794, 10, -4 }, { -1691, 10, -4 }, { 13837, 10, -4 }, { 13725, 10, -4 }, { 13468, 10, -4 }, { 13906, 10, -4 }, { 13117, 10, -4 }, { 13727, 10, -4 }, { 14033, 10, -4 }, { -1189, 10, -4 }, { 1124, 10, -4 }, { 8292, 10, -4 }, { -12869, 10, -4 }, { -8326, 10, -4 }, { -22235, 10, -4 }, { -1996, 10, -3 }, { -6322, 10, -4 }, { -1536, 10, -3 }, { -21317, 10, -4 }, { -37343, 10, -4 }, { -30731, 10, -4 }, { -24322, 10, -4 }, { -25007, 10, -4 }, { 8575, 10, -4 }, { 16162, 10, -4 }, { 11419, 10, -4 }, { -1071, 10, -4 }, { 4205, 10, -4 }, { -11645, 10, -4 }, { -538, 10, -4 }, { 5569, 10, -4 }, { 13271, 10, -4 }, { 14466, 10, -4 }, { 14636, 10, -4 }, { 16321, 10, -4 }, { -14842, 10, -4 }, { -6753, 10, -4 }, { -27214, 10, -4 } }, z { { -15076, 10, -4 }, { 7753, 10, -4 }, { 10955, 10, -4 }, { 25829, 10, -4 }, { 71, 10, -3 }, { -9347, 10, -4 }, { 14569, 10, -4 }, { -596, 10, -4 }, { -8992, 10, -4 }, { -642, 10, -3 }, { 3223, 10, -4 }, { -729, 10, -3 }, { 11322, 10, -4 }, { 12599, 10, -4 }, { 27, 10, -4 }, { -3417, 10, -4 }, { 6644, 10, -4 }, { -16739, 10, -4 }, { 354, 10, -3 }, { -9901, 10, -4 }, { -19964, 10, -4 }, { 5959, 10, -4 }, { -7808, 10, -4 }, { 15822, 10, -4 }, { 11171, 10, -4 }, { -16246, 10, -4 }, { 2694, 10, -4 }, { -11021, 10, -4 }, { 9229, 10, -4 }, { -19716, 10, -4 }, { -6071, 10, -4 }, { -2242, 10, -4 }, { -1584, 10, -3 }, { 1353, 10, -3 }, { 1183, 10, -4 }, { -17135, 10, -4 }, { -1237, 10, -4 }, { 9034, 10, -4 }, { 2099, 10, -3 }, { -17865, 10, -4 }, { 16563, 10, -4 }, { 2975, 10, -4 }, { 19533, 10, -4 }, { 17083, 10, -4 }, { -24919, 10, -4 }, { -3046, 10, -3 }, { 23282, 10, -4 }, { 21866, 10, -4 }, { -27007, 10, -4 }, { -17656, 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 "0360403200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809594, 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 { 45686, 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 15985385581707622888", "10319926 262 16988300676308723429", "10674148 151 17603857893939360389", "10763959 59 9223221971642030498", "11135926 11 14707203280048112224", "11393246 34 18260546697452370151", "11796584 16 18262232201627952108", "12403259 118 16702310044251068529", "12422481 6 16199878249961644108", "12596602 18 17275387569426903234", "12895837 130 8935005858981919467", "13782708 43 18187362113086767180", "14020679 6 14333114304563155182", "14211702 104 18341901783358433590", "14251751 18 18407760326559395230", "14848178 5 18408888442532257903", "14849402 71 17345743231440652584", "14950920 106 17632294631444414851", "15064981 194 12901549057825026519", "15183329 4 12612751311665392872", "15352257 5 18409165506878300598", "15510800 12 18187366583800121915", "17780758 139 17989769986555494985", "17857418 61 18343302556771185990", "17913733 40 14045752486541031997", "18927931 339 17458351805994235957", "190975 80 18413101767707310874", "19377110 9 17561079216158751228", "19958102 18 15357694180593441834", "20567600 247 18408600353685777642", "21033650 10 16660913397421763333", "21623969 137 18271803502388516278", "23379529 103 17461732980644194779", "23389318 12 17968099768124252542", "23522609 53 18123506905478122052", "23559900 14 16298673883802247076", "25122255 55 18334580152666704687", "25222932 49 17967808316039233634", "2747138 104 18130784539399225920", "2748736 6 9799396790460621382", "2838139 119 9079112246184138086", "312425 54 18201446835041443962", "3663271 9 17703790293531253026", "392239 28 15769773572109416235", "4258327 124 8286208211191492435", "4938544 92 17774728554572882289", "5104073 3 17489875950791937889", "5718773 13 18334575797733585007", "6431902 208 18343019977988335039", "999808 66 18413105056871947246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54612, 10, -2 }, { 2055, 10, -2 }, { 276, 10, -2 }, { 183, 10, -2 }, { 2734, 10, -2 }, { 208, 10, -2 }, { -31, 10, -2 }, { 1536, 10, -2 }, { -455, 10, -2 }, { -155, 10, -2 }, { 31, 10, -2 }, { -193, 10, -2 }, { -56, 10, -2 }, { 66, 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 { 1169079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 104, 20, 79, 22, 57, 100, 66, 25, 83, 59, 45, 90, 105, 10, 8, 11, 85, 60, 112, 9, 75, 12, 64, 15, 18, 93, 71, 40, 54, 48, 68, 26, 91, 106, 34, 38, 13, 28, 69, 87, 33, 52, 63, 96, 101, 36, 43, 107, 78, 58, 77, 70, 92, 53, 19, 50, 73, 32, 114, 14, 84, 16, 3, 81, 49, 89, 2, 39, 111, 31, 88, 95, 65, 80, 61, 46, 55, 29, 74, 98, 113, 37, 102, 94, 82, 56, 97, 5, 41, 4, 76, 17, 51, 109, 27, 99, 23, 7, 35, 24, 44, 6, 21, 62, 30, 103, 110, 47, 72, 42, 86, 67, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.19", "20 0.1", "21 -0.15", "22 0.09", "23 0.1", "24 0.54", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "3 -0.57", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.73", "7 -0.55", "8 0.27" } }, { 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 { 64, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 22 23 25 26 27 28 rings", "7 1 7 19 20 22 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }