PC-Compounds ::= { { id { id cid 65822 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 19, 15, 6, 9, 11, 9, 10, 9, 12, 7, 13, 8, 10, 14, 23, 24, 12, 25, 15, 26, 27, 28, 29, 30, 31, 16, 17, 18, 20, 32, 21, 33, 34, 35, 36, 22, 37, 22, 38, 39 }, order { single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 42917, 10, -4 }, { -28472, 10, -4 }, { 10399, 10, -4 }, { 20624, 10, -4 }, { -272, 10, -3 }, { 22296, 10, -4 }, { 33541, 10, -4 }, { 47251, 10, -4 }, { 9577, 10, -4 }, { 31472, 10, -4 }, { -2217, 10, -4 }, { -10034, 10, -4 }, { 21586, 10, -4 }, { 49325, 10, -4 }, { -23998, 10, -4 }, { -34355, 10, -4 }, { -30158, 10, -4 }, { -47606, 10, -4 }, { 40984, 10, -4 }, { -39806, 10, -4 }, { -57253, 10, -4 }, { -53353, 10, -4 }, { 55037, 10, -4 }, { 48897, 10, -4 }, { -4505, 10, -4 }, { 31039, 10, -4 }, { 14114, 10, -4 }, { 18875, 10, -4 }, { 59364, 10, -4 }, { 48313, 10, -4 }, { 42101, 10, -4 }, { -19732, 10, -4 }, { -5092, 10, -3 }, { 37914, 10, -4 }, { 33964, 10, -4 }, { 50638, 10, -4 }, { -36775, 10, -4 }, { -67804, 10, -4 }, { -60866, 10, -4 } }, y { { -14585, 10, -4 }, { -4354, 10, -4 }, { 5426, 10, -4 }, { -15314, 10, -4 }, { -12667, 10, -4 }, { 12804, 10, -4 }, { 625, 10, -3 }, { 11901, 10, -4 }, { -8299, 10, -4 }, { -8405, 10, -4 }, { 9572, 10, -4 }, { -1699, 10, -4 }, { 27599, 10, -4 }, { 16396, 10, -4 }, { -2383, 10, -4 }, { -585, 10, -4 }, { 1633, 10, -4 }, { -1225, 10, -4 }, { -28553, 10, -4 }, { 3311, 10, -4 }, { 453, 10, -4 }, { 2722, 10, -4 }, { 473, 10, -3 }, { 20437, 10, -4 }, { 19881, 10, -4 }, { 32757, 10, -4 }, { 32348, 10, -4 }, { 29423, 10, -4 }, { 20592, 10, -4 }, { 8035, 10, -4 }, { 24117, 10, -4 }, { 2127, 10, -4 }, { -2976, 10, -4 }, { -33556, 10, -4 }, { -30492, 10, -4 }, { -32798, 10, -4 }, { 507, 10, -3 }, { -5, 10, -4 }, { 4028, 10, -4 } }, z { { 518, 10, -3 }, { -23597, 10, -4 }, { -5706, 10, -4 }, { 257, 10, -4 }, { -5496, 10, -4 }, { -4306, 10, -4 }, { -608, 10, -4 }, { 1506, 10, -4 }, { -348, 10, -3 }, { 1497, 10, -4 }, { -9297, 10, -4 }, { -9082, 10, -4 }, { -7057, 10, -4 }, { 15844, 10, -4 }, { -12126, 10, -4 }, { -1466, 10, -4 }, { 11428, 10, -4 }, { -5038, 10, -4 }, { 7195, 10, -4 }, { 21361, 10, -4 }, { 4896, 10, -4 }, { 18095, 10, -4 }, { -1331, 10, -4 }, { -5169, 10, -4 }, { -11637, 10, -4 }, { -5195, 10, -4 }, { -604, 10, -4 }, { -17511, 10, -4 }, { 17067, 10, -4 }, { 22844, 10, -4 }, { 18702, 10, -4 }, { 14367, 10, -4 }, { -15223, 10, -4 }, { -2055, 10, -4 }, { 1538, 10, -3 }, { 10129, 10, -4 }, { 31642, 10, -4 }, { 2358, 10, -4 }, { 25828, 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 "0001011E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 643772, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30578, 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 { "10354089 29 18412832412210690752", "10498660 4 15482123656946375369", "10912923 1 17917983997137367527", "11046707 91 14490476409078095717", "11370993 144 18041005016470063585", "11552529 35 18195536015498281715", "11595378 159 17918276428544093065", "12236239 1 17989487433293923807", "12390115 104 17761220208317770876", "12596602 18 18202002144675722747", "12633257 1 17822857605371348217", "12644460 14 18407758149353717754", "12670546 56 18131349704469244289", "12916748 109 16486985011519146845", "13140716 1 18048028859920481372", "13533116 47 18410858728693622803", "13540713 4 18044918105565896876", "13583140 156 18200316653426714595", "13675066 3 17822007609973985239", "14251751 18 15285628902727497064", "14252887 29 18113896053090625016", "14341114 176 18335709325285638857", "14341114 328 17775291551765142611", "14386348 63 17313106349797474403", "14739800 52 16988264474424680722", "15081414 286 18410007750329283740", "15209294 21 17918274276696859913", "15475509 84 17986108513982695232", "15880784 105 18334017198824641099", "1813 80 18197790903350865310", "18785283 64 17677620945816878332", "20511986 3 18130216091502654305", "20645477 70 18188194430166917198", "20739085 24 18339370673479045812", "21033648 29 17968081028375266629", "21041028 32 18337954463589581084", "21065198 48 18060135449098693343", "21065201 7 15936681584626170599", "21267235 1 18335139736093850462", "212916 134 16128370446118337271", "21623969 137 17967812756396698330", "22182313 1 18043228198958912628", "23557571 272 16515674542236373069", "23559900 14 16225774016691397247", "239999 70 17022627477057606010", "268830 7 17846487158493448904", "2838139 119 15839565189269731576", "312425 54 17968391082670598187", "341906 21 16056879113384920523", "345986 75 18198334066437108666", "3472631 163 16773801419749275353", "34797466 226 14907906041017568305", "38570 142 18052002469073727516", "474 4 18270965755430980597", "5104073 3 18189889833999575432", "5895379 119 15625960732551564240", "602551 16 15647055975505668769", "7495541 125 16515404109842366364", "7808743 9 16558754528983684353", "8863177 126 17749399156274052202", "960060 61 7925909274926855586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42607, 10, -2 }, { 1246, 10, -2 }, { 201, 10, -2 }, { 162, 10, -2 }, { 61, 10, -1 }, { 32, 10, -2 }, { 27, 10, -2 }, { -41, 10, -2 }, { 592, 10, -2 }, { -421, 10, -2 }, { 16, 10, -2 }, { 182, 10, -2 }, { -21, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 930231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 3, 2, 4, 11, 8, 6, 9, 5, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.59", "11 -0.3", "12 0.14", "13 0.14", "15 0.57", "16 0.09", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "3 0.33", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.58", "5 -0.57", "6 -0.17", "7 -0.12", "8 0.14", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 14 hydrophobe", "1 2 acceptor", "4 3 4 5 9 cation", "5 3 5 9 11 12 rings", "6 16 17 18 20 21 22 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 22, 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 1 } } }