PC-Compounds ::= { { id { id cid 34274 }, 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 { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 15, 17, 6, 22, 8, 11, 9, 12, 12, 31, 8, 9, 13, 10, 14, 15, 16, 12, 25, 26, 17, 27, 18, 28, 19, 20, 29, 18, 30, 21, 32, 21, 33, 34, 23, 35, 36, 24, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 { { 2028, 10, -4 }, { -38072, 10, -4 }, { 39908, 10, -4 }, { -713, 10, -4 }, { 15648, 10, -4 }, { 313, 10, -2 }, { -9153, 10, -4 }, { -8613, 10, -4 }, { 2617, 10, -4 }, { -17548, 10, -4 }, { 8282, 10, -4 }, { 18641, 10, -4 }, { -21723, 10, -4 }, { 1436, 10, -4 }, { -13549, 10, -4 }, { -30168, 10, -4 }, { -22642, 10, -4 }, { -11072, 10, -4 }, { -22239, 10, -4 }, { -38859, 10, -4 }, { -34893, 10, -4 }, { 44181, 10, -4 }, { 53632, 10, -4 }, { 51571, 10, -4 }, { 3092, 10, -4 }, { 13146, 10, -4 }, { -30891, 10, -4 }, { 10367, 10, -4 }, { -33358, 10, -4 }, { -11609, 10, -4 }, { 34498, 10, -4 }, { -19304, 10, -4 }, { -48703, 10, -4 }, { -41659, 10, -4 }, { 35499, 10, -4 }, { 49438, 10, -4 }, { 62729, 10, -4 }, { 58845, 10, -4 }, { 4267, 10, -3 } }, y { { 21278, 10, -4 }, { -35393, 10, -4 }, { -3672, 10, -4 }, { 5573, 10, -4 }, { -12922, 10, -4 }, { -2399, 10, -4 }, { -10586, 10, -4 }, { 2765, 10, -4 }, { -17668, 10, -4 }, { 13635, 10, -4 }, { -4745, 10, -4 }, { -7042, 10, -4 }, { -16157, 10, -4 }, { -30146, 10, -4 }, { 22417, 10, -4 }, { 14792, 10, -4 }, { -28624, 10, -4 }, { -35597, 10, -4 }, { 32443, 10, -4 }, { 24818, 10, -4 }, { 33643, 10, -4 }, { 9533, 10, -4 }, { 8932, 10, -4 }, { 15122, 10, -4 }, { -14029, 10, -4 }, { -1122, 10, -4 }, { -10963, 10, -4 }, { -35769, 10, -4 }, { 8058, 10, -4 }, { -45315, 10, -4 }, { 1976, 10, -4 }, { 39403, 10, -4 }, { 25768, 10, -4 }, { 41453, 10, -4 }, { 15826, 10, -4 }, { 13881, 10, -4 }, { 3126, 10, -4 }, { 14313, 10, -4 }, { 21051, 10, -4 } }, z { { -13766, 10, -4 }, { -1057, 10, -3 }, { 4516, 10, -4 }, { 18394, 10, -4 }, { 1287, 10, -4 }, { 15138, 10, -4 }, { 1915, 10, -4 }, { 8559, 10, -4 }, { -1138, 10, -4 }, { 3633, 10, -4 }, { 23365, 10, -4 }, { 12535, 10, -4 }, { -908, 10, -4 }, { -7442, 10, -4 }, { -6396, 10, -4 }, { 9395, 10, -4 }, { -7063, 10, -4 }, { -10374, 10, -4 }, { -10699, 10, -4 }, { 5091, 10, -4 }, { -4957, 10, -4 }, { 1413, 10, -4 }, { -10125, 10, -4 }, { -21802, 10, -4 }, { 25991, 10, -4 }, { 32483, 10, -4 }, { 1694, 10, -4 }, { -10088, 10, -4 }, { 17307, 10, -4 }, { -15215, 10, -4 }, { 23702, 10, -4 }, { -18517, 10, -4 }, { 9578, 10, -4 }, { -8303, 10, -4 }, { -938, 10, -4 }, { 10008, 10, -4 }, { -8839, 10, -4 }, { -29805, 10, -4 }, { -23591, 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 "000085E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 831182, 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 { 35534, 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 { "10165383 225 18200881660342747897", "10871710 139 18189063147510949748", "10906281 52 18117002083773066329", "12035759 4 18189893287221541277", "12788726 201 18263353849522823266", "12895836 83 18411705370301866824", "12895837 130 18189352315360247852", "13149001 5 17703491273344373056", "13583140 156 16663165084795846843", "14022347 108 17906147887572006811", "1454969 45 18410296896338987905", "14840074 17 18187937170326708117", "14955137 171 17111546347878979771", "15163728 17 18124049935309453256", "15475509 35 11020958692702513165", "15842332 3 17969482888816269754", "17357779 13 17842530080717383319", "17492 54 18260816091023713469", "17980427 26 17168983383842204154", "1813 80 17981317108100927226", "18785283 64 17762622785268556779", "20600515 1 17548948488415198562", "21285901 2 17844817068982120110", "21421566 26 18198063779691999918", "21641784 216 18337106890300364767", "2255824 54 17336173867783749283", "22620623 9 18059571442319456334", "22907989 373 18337371816878801695", "23227448 37 18409730638480007548", "23419403 2 16987718072453080360", "23559900 14 17327737297936825917", "238 59 17113506253389031645", "266924 78 17481167603835328209", "3057174 1 17984694524474654295", "312425 83 18194429830055194228", "340366 18 18193554459627607546", "3729539 64 17695371187000620278", "458136 41 17984703307951507249", "57035037 87 15502381166724964197", "57527293 21 18117014203769011913", "6287921 2 17834400016531508189", "633830 44 17603874382160229274", "7288768 16 16299251140924629664", "7808743 9 18409730647386550488", "81228 2 18050250865487882523", "9925002 15 18336550533586167541" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47684, 10, -2 }, { 813, 10, -2 }, { 487, 10, -2 }, { 175, 10, -2 }, { 1255, 10, -2 }, { 106, 10, -2 }, { -37, 10, -2 }, { -375, 10, -2 }, { 305, 10, -2 }, { -71, 10, -1 }, { 256, 10, -2 }, { 125, 10, -2 }, { -19, 10, -2 }, { -187, 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 { 1009065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 48, 54, 13, 40, 29, 22, 20, 52, 10, 9, 36, 14, 44, 12, 11, 43, 30, 17, 33, 49, 19, 7, 47, 24, 23, 27, 16, 6, 26, 21, 45, 42, 41, 37, 35, 8, 46, 51, 32, 39, 50, 18, 34, 15, 5, 28, 3, 31, 2, 4, 53, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.09", "11 0.31", "12 0.44", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.42", "23 -0.29", "24 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.26", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.7", "5 -0.63", "6 -0.47", "7 0.09", "8 0.28", "9 0.18" } }, { 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 { 52, 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 { "7", "1 24 hydrophobe", "1 4 acceptor", "1 6 donor", "3 5 6 12 cation", "6 10 15 16 19 20 21 rings", "6 7 9 13 14 17 18 rings", "7 4 5 7 8 9 11 12 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 } } }