PC-Compounds ::= { { id { id cid 24981829 }, 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 { s, o, o, o, 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, c, c, 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, 1, 1, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 2, 3, 8, 11, 20, 25, 23, 27, 53, 26, 12, 33, 10, 23, 42, 26, 45, 13, 14, 18, 19, 16, 34, 17, 35, 16, 17, 23, 36, 37, 21, 38, 22, 39, 21, 22, 40, 41, 26, 27, 28, 29, 43, 44, 30, 31, 46, 48, 49, 50, 32, 47, 32, 51, 52 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 52, 53 }, conformers { { x { { -45921, 10, -4 }, { -49879, 10, -4 }, { -48966, 10, -4 }, { -32941, 10, -4 }, { 18101, 10, -4 }, { 54137, 10, -4 }, { 32725, 10, -4 }, { -5252, 10, -3 }, { 20698, 10, -4 }, { 34324, 10, -4 }, { -28728, 10, -4 }, { -47486, 10, -4 }, { -22372, 10, -4 }, { -21348, 10, -4 }, { -1257, 10, -4 }, { -8637, 10, -4 }, { -7613, 10, -4 }, { -48636, 10, -4 }, { -41451, 10, -4 }, { -37714, 10, -4 }, { -43749, 10, -4 }, { -36564, 10, -4 }, { 13063, 10, -4 }, { 54256, 10, -4 }, { -2829, 10, -3 }, { 39447, 10, -4 }, { 60976, 10, -4 }, { 61443, 10, -4 }, { -17402, 10, -4 }, { 74882, 10, -4 }, { 75349, 10, -4 }, { 82069, 10, -4 }, { -54598, 10, -4 }, { -27929, 10, -4 }, { -26049, 10, -4 }, { -3868, 10, -4 }, { -2279, 10, -4 }, { -53595, 10, -4 }, { -4048, 10, -3 }, { -4514, 10, -3 }, { -3186, 10, -3 }, { 17003, 10, -4 }, { -23977, 10, -4 }, { -36633, 10, -4 }, { 39849, 10, -4 }, { 56564, 10, -4 }, { 80251, 10, -4 }, { -21161, 10, -4 }, { -9041, 10, -4 }, { -13669, 10, -4 }, { 80946, 10, -4 }, { 92895, 10, -4 }, { 60463, 10, -4 } }, y { { -22904, 10, -4 }, { -36338, 10, -4 }, { -18477, 10, -4 }, { 40613, 10, -4 }, { -20905, 10, -4 }, { 24535, 10, -4 }, { 10026, 10, -4 }, { -11732, 10, -4 }, { -13035, 10, -4 }, { -11766, 10, -4 }, { -21397, 10, -4 }, { 1741, 10, -4 }, { -29539, 10, -4 }, { -12055, 10, -4 }, { -18993, 10, -4 }, { -28338, 10, -4 }, { -10852, 10, -4 }, { 956, 10, -3 }, { 6984, 10, -4 }, { 27869, 10, -4 }, { 22625, 10, -4 }, { 20048, 10, -4 }, { -17738, 10, -4 }, { 916, 10, -4 }, { 4574, 10, -3 }, { 21, 10, -3 }, { 1303, 10, -3 }, { -10748, 10, -4 }, { 55929, 10, -4 }, { 13478, 10, -4 }, { -103, 10, -2 }, { 1814, 10, -4 }, { -155, 10, -2 }, { -36837, 10, -4 }, { -5628, 10, -4 }, { -34792, 10, -4 }, { -3279, 10, -4 }, { 5847, 10, -4 }, { 973, 10, -4 }, { 28485, 10, -4 }, { 24076, 10, -4 }, { -1092, 10, -3 }, { 37857, 10, -4 }, { 50497, 10, -4 }, { -19688, 10, -4 }, { -20319, 10, -4 }, { 22845, 10, -4 }, { 64065, 10, -4 }, { 51348, 10, -4 }, { 60157, 10, -4 }, { -19367, 10, -4 }, { 2166, 10, -4 }, { 31879, 10, -4 } }, z { { -5825, 10, -4 }, { -1768, 10, -4 }, { -19378, 10, -4 }, { 5254, 10, -4 }, { 14163, 10, -4 }, { -4687, 10, -4 }, { 156, 10, -3 }, { 5508, 10, -4 }, { -7462, 10, -4 }, { -6114, 10, -4 }, { -3185, 10, -4 }, { 5449, 10, -4 }, { 6191, 10, -4 }, { -10451, 10, -4 }, { 1035, 10, -4 }, { 83, 10, -2 }, { -834, 10, -3 }, { -6044, 10, -4 }, { 16879, 10, -4 }, { 5323, 10, -4 }, { -6106, 10, -4 }, { 16815, 10, -4 }, { 3234, 10, -4 }, { -49, 10, -3 }, { -7223, 10, -4 }, { -1503, 10, -4 }, { -2122, 10, -4 }, { 2131, 10, -4 }, { -4618, 10, -4 }, { -1134, 10, -4 }, { 312, 10, -3 }, { 1487, 10, -4 }, { 1485, 10, -3 }, { 12011, 10, -4 }, { -17834, 10, -4 }, { 15632, 10, -4 }, { -14013, 10, -4 }, { -14957, 10, -4 }, { 25882, 10, -4 }, { -15143, 10, -4 }, { 25744, 10, -4 }, { -16665, 10, -4 }, { -13522, 10, -4 }, { -12494, 10, -4 }, { -9202, 10, -4 }, { 3741, 10, -4 }, { -2379, 10, -4 }, { 1674, 10, -4 }, { 771, 10, -4 }, { -13988, 10, -4 }, { 5225, 10, -4 }, { 2273, 10, -4 }, { -5502, 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 "017D314500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 890396, 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 { 62451, 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 { "100830 39 18410575067942405528", "10087517 78 18412545422485182327", "10670039 82 18342171184981316315", "10816530 145 17895474829716928847", "10864689 126 17832994841088059212", "10951579 204 18266198162351370380", "11135926 11 15267071337200659078", "11476731 118 18050851310780844600", "11477941 20 17988348369549767597", "12104220 1 18408881862568371046", "12107183 9 18117831111266301274", "12128747 34 18342741797736518966", "13167372 99 18411419514843220130", "13383665 225 18115043974302695212", "14394314 77 18410296883507255745", "14856354 85 18199750421945323255", "15021287 119 17530973483783306580", "15183329 4 18334007316257873506", "15347590 135 17968106369157515779", "15419008 145 18336255774766201424", "155225 5 18339080367702155328", "15604295 49 17986386901632560168", "15876981 60 18339080509925992335", "17913733 40 16298383539891805842", "18603816 31 12396581905390831347", "19309040 13 16484736342790076321", "19611394 137 17898021372099665867", "21033648 144 18201163135345780103", "21236236 1 18412826906067911566", "21927370 108 18265343987777508091", "22956985 138 17108766774506814387", "23523788 1 11597764821322657815", "2838139 119 18411699907097827558", "3418910 222 18192727849683359796", "4144715 1 18336838550020233050", "4197921 191 18188213216680638028", "44555599 121 18261115214548362436", "4487111 67 18265895752792162528", "50677037 204 18336263569515392312", "5372103 7 17606383360542860757", "6036956 94 18261679169024069365", "6201320 215 18272082756988603808", "6299153 45 18335419011820452650", "6608658 132 18341882026756577687", "7808743 9 18340486660527470875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61224, 10, -2 }, { 1989, 10, -2 }, { 558, 10, -2 }, { 116, 10, -2 }, { 434, 10, -1 }, { 739, 10, -2 }, { 13, 10, -2 }, { 356, 10, -2 }, { 8, 10, -2 }, { -944, 10, -2 }, { -52, 10, -2 }, { -15, 10, -1 }, { -8, 10, -2 }, { -124, 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 { 1303158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 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, 43, 83, 69, 15, 23, 34, 12, 14, 27, 7, 45, 79, 70, 44, 65, 20, 49, 60, 75, 40, 47, 21, 63, 66, 29, 5, 78, 38, 71, 3, 42, 26, 36, 73, 82, 53, 67, 9, 13, 62, 32, 76, 58, 18, 85, 54, 81, 77, 52, 72, 24, 64, 6, 19, 39, 4, 33, 25, 37, 2, 51, 31, 48, 8, 41, 56, 30, 10, 59, 50, 55, 74, 80, 61, 46, 28, 35, 84, 16, 57, 22, 68, 11, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.45", "10 -0.43", "11 -0.01", "12 0.2", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.08", "21 -0.15", "22 -0.15", "23 0.54", "24 0.09", "25 0.28", "26 0.54", "27 0.08", "28 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.42", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "45 0.37", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.45", "6 -0.53", "7 -0.57", "8 -0.76", "9 -0.43" } }, { 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 11 13 14 15 16 17 rings", "6 12 18 19 20 21 22 rings", "6 24 27 28 30 31 32 rings" } } }, count { heavy-atom 32, 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 14 } } }