PC-Compounds ::= { { id { id cid 20618441 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 11, 37, 11, 6, 9, 10, 19, 21, 7, 11, 26, 8, 27, 28, 9, 29, 30, 31, 32, 12, 13, 14, 33, 15, 34, 16, 35, 16, 36, 17, 18, 38, 19, 39, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 26, parity any, type tetrahedral }, planar { left 17, ltop 16, lbottom 38, right 18, rtop 39, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { -42078, 10, -4 }, { 56073, 10, -4 }, { 52401, 10, -4 }, { 45033, 10, -4 }, { -40774, 10, -4 }, { 5313, 10, -3 }, { 66989, 10, -4 }, { 67587, 10, -4 }, { 53324, 10, -4 }, { 3122, 10, -3 }, { 53756, 10, -4 }, { 2399, 10, -3 }, { 24507, 10, -4 }, { 10044, 10, -4 }, { 10562, 10, -4 }, { 333, 10, -3 }, { -1121, 10, -3 }, { -19207, 10, -4 }, { -3353, 10, -3 }, { -56958, 10, -4 }, { -54236, 10, -4 }, { -70095, 10, -4 }, { -65063, 10, -4 }, { -80627, 10, -4 }, { -78166, 10, -4 }, { 49289, 10, -4 }, { 75201, 10, -4 }, { 67618, 10, -4 }, { 7019, 10, -3 }, { 74942, 10, -4 }, { 52188, 10, -4 }, { 50987, 10, -4 }, { 28768, 10, -4 }, { 29733, 10, -4 }, { 4878, 10, -4 }, { 5498, 10, -4 }, { 56528, 10, -4 }, { -15724, 10, -4 }, { -14765, 10, -4 }, { -72092, 10, -4 }, { -63255, 10, -4 }, { -90872, 10, -4 }, { -86484, 10, -4 } }, y { { -18032, 10, -4 }, { -27949, 10, -4 }, { -14836, 10, -4 }, { 5989, 10, -4 }, { 7725, 10, -4 }, { -4961, 10, -4 }, { 1243, 10, -4 }, { 12002, 10, -4 }, { 17409, 10, -4 }, { 6289, 10, -4 }, { -16122, 10, -4 }, { -5011, 10, -4 }, { 17887, 10, -4 }, { -4709, 10, -4 }, { 18189, 10, -4 }, { 6891, 10, -4 }, { 7205, 10, -4 }, { -373, 10, -3 }, { -322, 10, -3 }, { -9324, 10, -4 }, { 4388, 10, -4 }, { -14271, 10, -4 }, { 13447, 10, -4 }, { -5092, 10, -4 }, { 8592, 10, -4 }, { -8569, 10, -4 }, { -5936, 10, -4 }, { 594, 10, -3 }, { 7534, 10, -4 }, { 19791, 10, -4 }, { 25552, 10, -4 }, { 21097, 10, -4 }, { -14241, 10, -4 }, { 26915, 10, -4 }, { -13674, 10, -4 }, { 27317, 10, -4 }, { -35397, 10, -4 }, { 17106, 10, -4 }, { -13638, 10, -4 }, { -24941, 10, -4 }, { 24157, 10, -4 }, { -8712, 10, -4 }, { 15582, 10, -4 } }, z { { 56, 10, -4 }, { -2669, 10, -4 }, { 15612, 10, -4 }, { -1078, 10, -4 }, { -304, 10, -4 }, { -6425, 10, -4 }, { -8328, 10, -4 }, { 2412, 10, -4 }, { 2793, 10, -4 }, { -1041, 10, -4 }, { 3534, 10, -4 }, { -4866, 10, -4 }, { 2825, 10, -4 }, { -4825, 10, -4 }, { 2865, 10, -4 }, { -96, 10, -3 }, { -914, 10, -4 }, { -609, 10, -4 }, { -317, 10, -4 }, { 262, 10, -4 }, { 26, 10, -4 }, { 608, 10, -4 }, { 142, 10, -4 }, { 715, 10, -4 }, { 485, 10, -4 }, { -16035, 10, -4 }, { -7428, 10, -4 }, { -18222, 10, -4 }, { 12081, 10, -4 }, { 204, 10, -4 }, { -4458, 10, -4 }, { 12838, 10, -4 }, { -799, 10, -3 }, { 584, 10, -3 }, { -8117, 10, -4 }, { 5913, 10, -4 }, { 3699, 10, -4 }, { -972, 10, -4 }, { -234, 10, -4 }, { 788, 10, -4 }, { -34, 10, -4 }, { 981, 10, -4 }, { 573, 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 "013A9CC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712775, 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 { 45799, 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 18338798914938850309", "10299344 5 18260550026204712743", "10411042 1 18196092137265715190", "11315181 36 18060706113504280081", "11524674 6 17203608207776381703", "117089 54 17626962881004600446", "11719270 70 17917993862556206871", "11991303 11 13334747842210702945", "12166972 35 18409169939411748169", "12236239 1 18412263939272029849", "12516196 113 18273215308913609585", "13533116 47 18187643562378440794", "13685833 64 18410013243022216557", "13885169 127 18410856551794036789", "14170010 4 18411419540006641804", "14251764 18 18410855473582749997", "14251764 46 17167581605031699549", "14347424 109 18272083890627471288", "14933364 13 18411138047886738429", "15183329 4 18411703170987869897", "15352257 5 18333731321036946667", "15461852 350 16845288367932609893", "15849732 13 18059858384842548997", "19841028 212 18335700486903126170", "20281389 69 18408040706604573965", "21130935 74 18342176661318144483", "21267235 1 18343590645955672213", "21315763 28 18413108390388748973", "21792934 111 18271795792864171712", "23516275 137 18264226732674800235", "23522609 53 18119278153497707029", "23536379 177 18409730668760855009", "23559900 14 18341325699932928897", "23569943 247 17532643538724402187", "255183 451 18126857002403454310", "3004659 81 18408605868091385432", "335352 9 18413108390024778469", "34797466 226 16128381497496775744", "3545911 37 18413671327351851245", "397830 11 14691709078169245423", "4073 2 18042689583678273506", "4340502 62 17676200295848191714", "465052 167 18343585131892676774", "59755656 215 18411140221124333663", "59755656 520 17894345614639074955", "6441014 3 17045992919324589982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 2489, 10, -2 }, { 199, 10, -2 }, { 76, 10, -2 }, { 1837, 10, -2 }, { 56, 10, -2 }, { 8, 10, -2 }, { 264, 10, -2 }, { 52, 10, -2 }, { -174, 10, -2 }, { 22, 10, -2 }, { -75, 10, -2 }, { 13, 10, -2 }, { -3, 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 { 1078314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2723, 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, 9, 8, 11, 2, 10, 7, 5, 3, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.1", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.18", "18 -0.11", "19 0.33", "2 -0.65", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 0.43", "9 0.37" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 11 anion", "5 1 5 19 20 21 rings", "5 4 6 7 8 9 rings", "6 10 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }