PC-Compounds ::= { { id { id cid 54686105 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 42, 10, 4, 6, 10, 5, 25, 26, 7, 27, 28, 9, 14, 13, 29, 30, 10, 11, 12, 11, 15, 16, 31, 32, 18, 33, 34, 17, 35, 19, 36, 20, 21, 19, 37, 38, 39, 40, 41, 22, 43, 23, 44, 24, 45, 24, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 16883, 10, -4 }, { 4226, 10, -4 }, { -10153, 10, -4 }, { -19637, 10, -4 }, { -31605, 10, -4 }, { -13219, 10, -4 }, { -4152, 10, -3 }, { 11145, 10, -4 }, { -4171, 10, -4 }, { 1483, 10, -4 }, { 8448, 10, -4 }, { 23581, 10, -4 }, { -53705, 10, -4 }, { -25214, 10, -4 }, { -7582, 10, -4 }, { 33153, 10, -4 }, { -28319, 10, -4 }, { -63434, 10, -4 }, { -19535, 10, -4 }, { 36958, 10, -4 }, { 38249, 10, -4 }, { 45861, 10, -4 }, { 4715, 10, -3 }, { 50957, 10, -4 }, { -22607, 10, -4 }, { -14597, 10, -4 }, { -28063, 10, -4 }, { -36812, 10, -4 }, { -44795, 10, -4 }, { -3655, 10, -3 }, { 20706, 10, -4 }, { 28911, 10, -4 }, { -50499, 10, -4 }, { -58862, 10, -4 }, { -32476, 10, -4 }, { -913, 10, -4 }, { -37611, 10, -4 }, { -72074, 10, -4 }, { -58675, 10, -4 }, { -67076, 10, -4 }, { -21926, 10, -4 }, { 25301, 10, -4 }, { 33077, 10, -4 }, { 35509, 10, -4 }, { 48825, 10, -4 }, { 51139, 10, -4 }, { 57893, 10, -4 } }, y { { -27417, 10, -4 }, { 18017, 10, -4 }, { 1481, 10, -4 }, { 11275, 10, -4 }, { 13054, 10, -4 }, { -12459, 10, -4 }, { 23246, 10, -4 }, { -4213, 10, -4 }, { -21967, 10, -4 }, { 6077, 10, -4 }, { -17293, 10, -4 }, { 1525, 10, -4 }, { 24747, 10, -4 }, { -16871, 10, -4 }, { -35611, 10, -4 }, { 6915, 10, -4 }, { -30444, 10, -4 }, { 35121, 10, -4 }, { -3981, 10, -3 }, { 20328, 10, -4 }, { -149, 10, -3 }, { 25338, 10, -4 }, { 3519, 10, -4 }, { 16933, 10, -4 }, { 8441, 10, -4 }, { 20954, 10, -4 }, { 16485, 10, -4 }, { 3611, 10, -4 }, { 20081, 10, -4 }, { 32955, 10, -4 }, { 9354, 10, -4 }, { -5788, 10, -4 }, { 27712, 10, -4 }, { 1512, 10, -3 }, { -10064, 10, -4 }, { -43238, 10, -4 }, { -33658, 10, -4 }, { 36024, 10, -4 }, { 44951, 10, -4 }, { 32304, 10, -4 }, { -50393, 10, -4 }, { -23668, 10, -4 }, { 27001, 10, -4 }, { -11991, 10, -4 }, { 35782, 10, -4 }, { -303, 10, -3 }, { 2083, 10, -3 } }, z { { -11999, 10, -4 }, { -5581, 10, -4 }, { 2014, 10, -4 }, { 7302, 10, -4 }, { -1965, 10, -4 }, { 3144, 10, -4 }, { 3646, 10, -4 }, { -9178, 10, -4 }, { -1922, 10, -4 }, { -4172, 10, -4 }, { -7912, 10, -4 }, { -15466, 10, -4 }, { -5458, 10, -4 }, { 9056, 10, -4 }, { -1275, 10, -4 }, { -5249, 10, -4 }, { 9785, 10, -4 }, { -81, 10, -4 }, { 4559, 10, -4 }, { -5646, 10, -4 }, { 4647, 10, -4 }, { 3853, 10, -4 }, { 14147, 10, -4 }, { 13749, 10, -4 }, { 17466, 10, -4 }, { 8411, 10, -4 }, { -11775, 10, -4 }, { -3821, 10, -4 }, { 13625, 10, -4 }, { 4798, 10, -4 }, { -22616, 10, -4 }, { -21644, 10, -4 }, { -15513, 10, -4 }, { -6403, 10, -4 }, { 13377, 10, -4 }, { -5235, 10, -4 }, { 14396, 10, -4 }, { -6739, 10, -4 }, { 661, 10, -4 }, { 985, 10, -3 }, { 5031, 10, -4 }, { -15004, 10, -4 }, { -13295, 10, -4 }, { 508, 10, -3 }, { 3544, 10, -4 }, { 21839, 10, -4 }, { 21142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342719900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580685, 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 { 30469, 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 { "10074138 170 18190721189217482401", "10319926 262 18341325695896002368", "1100329 8 18192997015126115834", "11595378 159 18120939675012880618", "12107183 9 18261943043455623432", "12403259 118 18264762345846560232", "12422481 6 17458625550008786565", "12623949 98 11603122525682078705", "12633257 1 18188759570969903808", "12730499 353 18045800987828388697", "12788726 201 17901678377215465706", "12892183 10 18190738837897412754", "13140716 1 18264494992173692603", "13540713 4 18269294433290417782", "13955234 65 17903645073490572355", "13965767 371 18040993990771952716", "14178342 30 18335143145648861638", "14420673 8 18338514137496136778", "144659 39 18187368714282852889", "173720 79 17894911841361892307", "17913733 40 18267039267182286897", "20715895 44 18338795615681157257", "21049683 118 18265029419317445129", "21304303 282 18268972307023218215", "22149856 69 18048346396218427425", "22182313 1 18267609977587755951", "23558518 356 17971197168966967425", "23559900 14 18270415910066013910", "2748010 2 18194431946641049359", "3117164 225 18335976494185567178", "4340502 62 18338801105155321909", "474 4 18269837523494169777", "495365 180 18191875513586875149", "5104073 3 18191285256885962600", "53917941 68 18411408515236686205", "57091435 61 18196933267244190473", "57527585 21 16342881934739902784", "7097593 13 18260816100019673906", "84936 182 17983018843021244129", "90316 7 17979082900467920771", "9862522 239 18339927116346205311", "9981440 41 18408323281230024059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47719, 10, -2 }, { 1095, 10, -2 }, { 488, 10, -2 }, { 118, 10, -2 }, { 241, 10, -2 }, { 277, 10, -2 }, { 1, 10, -2 }, { -1479, 10, -2 }, { 267, 10, -2 }, { 648, 10, -2 }, { 31, 10, -2 }, { -1, 10, 0 }, { 1, 10, -1 }, { 145, 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 { 1019615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 21, 15, 28, 22, 24, 30, 43, 42, 23, 33, 40, 31, 5, 41, 25, 11, 16, 26, 34, 32, 37, 39, 8, 3, 12, 19, 29, 18, 9, 13, 38, 14, 4, 10, 20, 6, 27, 17, 2, 7, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.62", "11 0.05", "12 0.28", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.48", "35 0.15", "36 0.15", "37 0.15", "4 0.3", "41 0.15", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "6 0.12", "8 -0.12", "9 0.03" } }, { 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 { 6, 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 1 donor", "1 18 hydrophobe", "1 2 acceptor", "6 16 20 21 22 23 24 rings", "6 3 6 8 9 10 11 rings", "6 6 9 14 15 17 19 rings" } } }, count { heavy-atom 24, 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 3 } } }