PC-Compounds ::= { { id { id cid 9820874 }, 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 }, element { f, o, 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, h, h, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27 }, aid2 { 25, 13, 16, 20, 24, 10, 15, 34, 16, 17, 36, 18, 19, 41, 9, 10, 28, 29, 12, 30, 31, 11, 13, 14, 13, 32, 33, 15, 16, 35, 22, 23, 20, 39, 40, 21, 37, 38, 42, 43, 27, 44, 45, 25, 46, 26, 47, 25, 26, 48, 49, 50, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 21148, 10, -4 }, { -46695, 10, -4 }, { -23143, 10, -4 }, { 39809, 10, -4 }, { -51646, 10, -4 }, { -13257, 10, -4 }, { 73009, 10, -4 }, { -73517, 10, -4 }, { -77778, 10, -4 }, { -58727, 10, -4 }, { -498, 10, -2 }, { -69472, 10, -4 }, { -54433, 10, -4 }, { -36815, 10, -4 }, { -3825, 10, -3 }, { -24183, 10, -4 }, { 252, 10, -4 }, { 62591, 10, -4 }, { 85211, 10, -4 }, { 49764, 10, -4 }, { 96063, 10, -4 }, { 4161, 10, -4 }, { 9634, 10, -4 }, { 26838, 10, -4 }, { 17455, 10, -4 }, { 22927, 10, -4 }, { 108853, 10, -4 }, { -76664, 10, -4 }, { -78372, 10, -4 }, { -76559, 10, -4 }, { -88418, 10, -4 }, { -71451, 10, -4 }, { -72293, 10, -4 }, { -55601, 10, -4 }, { -31058, 10, -4 }, { -15083, 10, -4 }, { 888, 10, -2 }, { 83251, 10, -4 }, { 60514, 10, -4 }, { 65772, 10, -4 }, { 69778, 10, -4 }, { 51445, 10, -4 }, { 46691, 10, -4 }, { 92594, 10, -4 }, { 98254, 10, -4 }, { -247, 10, -3 }, { 6705, 10, -4 }, { 29845, 10, -4 }, { 11281, 10, -3 }, { 107094, 10, -4 }, { 116504, 10, -4 } }, y { { 25683, 10, -4 }, { 21761, 10, -4 }, { 11434, 10, -4 }, { 867, 10, -3 }, { -23627, 10, -4 }, { -7335, 10, -4 }, { -559, 10, -3 }, { -10987, 10, -4 }, { 31, 10, -2 }, { -11985, 10, -4 }, { -1472, 10, -4 }, { 14147, 10, -4 }, { 12228, 10, -4 }, { -697, 10, -3 }, { -20677, 10, -4 }, { -178, 10, -4 }, { -3257, 10, -4 }, { 452, 10, -3 }, { 38, 10, -4 }, { -1528, 10, -4 }, { -10661, 10, -4 }, { 9448, 10, -4 }, { -11953, 10, -4 }, { 4763, 10, -4 }, { 13458, 10, -4 }, { -7942, 10, -4 }, { -5089, 10, -4 }, { -12722, 10, -4 }, { -18511, 10, -4 }, { 3921, 10, -4 }, { 4594, 10, -4 }, { 14341, 10, -4 }, { 23867, 10, -4 }, { -32924, 10, -4 }, { -28691, 10, -4 }, { -16677, 10, -4 }, { 8275, 10, -4 }, { 4066, 10, -4 }, { 9014, 10, -4 }, { 12701, 10, -4 }, { -13312, 10, -4 }, { -5539, 10, -4 }, { -9667, 10, -4 }, { -19062, 10, -4 }, { -14637, 10, -4 }, { 16757, 10, -4 }, { -21858, 10, -4 }, { -14911, 10, -4 }, { 3125, 10, -4 }, { -1351, 10, -4 }, { -12898, 10, -4 } }, z { { 3123, 10, -4 }, { 243, 10, -4 }, { 7226, 10, -4 }, { -7829, 10, -4 }, { 2481, 10, -4 }, { -2484, 10, -4 }, { -646, 10, -4 }, { 506, 10, -4 }, { 4964, 10, -4 }, { 14, 10, -2 }, { 1279, 10, -4 }, { -1767, 10, -4 }, { 196, 10, -4 }, { 2421, 10, -4 }, { 3137, 10, -4 }, { 28, 10, -2 }, { -3835, 10, -4 }, { -1676, 10, -4 }, { 4989, 10, -4 }, { -7154, 10, -4 }, { 5876, 10, -4 }, { 39, 10, -3 }, { -9395, 10, -4 }, { -6504, 10, -4 }, { -943, 10, -4 }, { -10731, 10, -4 }, { 11932, 10, -4 }, { -9849, 10, -4 }, { 6812, 10, -4 }, { 15848, 10, -4 }, { 281, 10, -3 }, { -12544, 10, -4 }, { 2425, 10, -4 }, { 2815, 10, -4 }, { 4146, 10, -4 }, { -6074, 10, -4 }, { -1301, 10, -4 }, { 15001, 10, -4 }, { 812, 10, -3 }, { -8258, 10, -4 }, { 5178, 10, -4 }, { -17221, 10, -4 }, { -449, 10, -4 }, { 12017, 10, -4 }, { -4109, 10, -4 }, { 478, 10, -3 }, { -12784, 10, -4 }, { -15369, 10, -4 }, { 5873, 10, -4 }, { 2207, 10, -3 }, { 12474, 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 "0095DACA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 489067, 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 { 60989, 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 18060418049805020456", "10076449 9 11963391838733932646", "10299344 5 17821729438449643106", "106641 1 15410895175874149046", "10674148 151 17967529091377096216", "11135926 11 18335132085945103239", "11315181 36 17418380190685476523", "11719270 70 18201723946674883878", "12838862 33 17989479706315578990", "13885169 127 18335138670234890932", "14251764 18 18113901563053604942", "14251764 46 15502376720858656531", "14428016 248 12967126134370472666", "15183329 4 18113898269109068585", "15247644 1 16732985331680584842", "15510794 2 18130510752461740390", "155225 1 12967123931627457626", "15773216 30 7997428139377391664", "1754911 235 10735876171354166954", "19841028 212 18115021893554592514", "20105231 36 12829492540737369056", "21150785 3 10735876175738687726", "21792934 111 18272082808723604232", "22224240 67 16415479355423473334", "232437 2 18260266336006286674", "23559900 14 18343302591869591033", "246663 6 14923944540470942966", "3004659 81 18408887364870194665", "3545911 37 18411425016690902261", "4073 2 17969230095219698275", "4214541 1 18411706500283908245", "59682541 35 17918269862477639306", "59755656 520 17023187162978612979", "6126387 218 18342457032609118232", "9663363 56 16128657449572233795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51582, 10, -2 }, { 3033, 10, -2 }, { 186, 10, -2 }, { 86, 10, -2 }, { 622, 10, -1 }, { 19, 10, -2 }, { -3, 10, -2 }, { -566, 10, -2 }, { 932, 10, -2 }, { -256, 10, -2 }, { 12, 10, -2 }, { 99, 10, -2 }, { -9, 10, -2 }, { -23, 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 { 1094208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 37, 56, 15, 25, 52, 31, 30, 57, 36, 39, 19, 59, 66, 17, 34, 64, 22, 24, 58, 13, 5, 11, 21, 63, 45, 46, 8, 68, 14, 47, 28, 62, 18, 10, 26, 16, 42, 38, 6, 51, 65, 2, 41, 27, 7, 40, 49, 9, 29, 60, 53, 48, 3, 35, 44, 43, 55, 32, 50, 4, 61, 20, 67, 23, 12, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.19", "10 -0.33", "11 -0.09", "12 0.06", "13 0.6", "14 -0.09", "15 -0.3", "16 0.72", "17 0.12", "18 0.27", "19 0.27", "2 -0.57", "20 0.28", "22 -0.15", "23 -0.15", "24 0.08", "25 0.19", "26 -0.15", "3 -0.57", "34 0.27", "35 0.15", "36 0.37", "4 -0.36", "41 0.36", "46 0.15", "47 0.15", "48 0.15", "5 0.03", "6 -0.55", "7 -0.9", "8 0.18" } }, { 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 { 96, 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 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "5 5 10 11 14 15 rings", "6 17 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 31 } } }