PC-Compounds ::= { { id { id cid 10130417 }, 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 }, element { n, n, 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, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 4, 8, 9, 13, 15, 5, 6, 7, 16, 10, 11, 17, 8, 20, 21, 9, 22, 23, 10, 18, 19, 24, 25, 26, 27, 28, 29, 12, 13, 14, 30, 31, 15, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 10, bottom 11, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { -8325, 10, -4 }, { 32457, 10, -4 }, { -31265, 10, -4 }, { -1628, 10, -4 }, { -30163, 10, -4 }, { -27899, 10, -4 }, { -22404, 10, -4 }, { -18474, 10, -4 }, { -14286, 10, -4 }, { -7473, 10, -4 }, { 13442, 10, -4 }, { 21505, 10, -4 }, { 19211, 10, -4 }, { 35184, 10, -4 }, { 40119, 10, -4 }, { -41648, 10, -4 }, { -2691, 10, -4 }, { -25983, 10, -4 }, { -23729, 10, -4 }, { -2932, 10, -3 }, { -39442, 10, -4 }, { -35716, 10, -4 }, { -28139, 10, -4 }, { -22319, 10, -4 }, { -13927, 10, -4 }, { -7322, 10, -4 }, { -15673, 10, -4 }, { -2046, 10, -4 }, { -6047, 10, -4 }, { 17347, 10, -4 }, { 1355, 10, -3 }, { 41772, 10, -4 }, { 50715, 10, -4 } }, y { { 7686, 10, -4 }, { -1178, 10, -3 }, { -4057, 10, -4 }, { 1391, 10, -4 }, { 11135, 10, -4 }, { -7457, 10, -4 }, { -11764, 10, -4 }, { 17433, 10, -4 }, { -1851, 10, -4 }, { -12167, 10, -4 }, { 769, 10, -4 }, { 11584, 10, -4 }, { -10575, 10, -4 }, { 10725, 10, -4 }, { -1071, 10, -4 }, { -6981, 10, -4 }, { 8044, 10, -4 }, { -22127, 10, -4 }, { -76, 10, -2 }, { 13376, 10, -4 }, { 15909, 10, -4 }, { -3221, 10, -4 }, { -18313, 10, -4 }, { 22552, 10, -4 }, { 25392, 10, -4 }, { -10003, 10, -4 }, { 3259, 10, -4 }, { -15704, 10, -4 }, { -19977, 10, -4 }, { 20714, 10, -4 }, { -19362, 10, -4 }, { 19027, 10, -4 }, { -2246, 10, -4 } }, z { { -6626, 10, -4 }, { -5179, 10, -4 }, { 2946, 10, -4 }, { 4997, 10, -4 }, { 5148, 10, -4 }, { -11632, 10, -4 }, { 12913, 10, -4 }, { -2473, 10, -4 }, { -16097, 10, -4 }, { 9566, 10, -4 }, { 2524, 10, -4 }, { 5569, 10, -4 }, { -276, 10, -3 }, { 3221, 10, -4 }, { -2116, 10, -4 }, { 4985, 10, -4 }, { 13704, 10, -4 }, { 13504, 10, -4 }, { 22978, 10, -4 }, { 1585, 10, -3 }, { 1746, 10, -4 }, { -18073, 10, -4 }, { -13151, 10, -4 }, { -11397, 10, -4 }, { 3558, 10, -4 }, { -18391, 10, -4 }, { -25718, 10, -4 }, { 18437, 10, -4 }, { 2013, 10, -4 }, { 973, 10, -3 }, { -559, 10, -3 }, { 5493, 10, -4 }, { -4136, 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 "009A93F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 456519, 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 { 20297, 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 { "10608611 8 18410009940308865344", "10922523 26 18200877279539311644", "11132069 177 17822010929915197905", "12173636 292 18187365376861109141", "12592029 89 17703516471928093247", "12932764 1 17632293505867694776", "13024252 1 11746934287624755977", "13214271 11 18410011069668765373", "13296908 3 18131070407462679500", "13538477 17 16056880264341229482", "13581323 91 16732700558400409640", "14144814 61 18113333098620684104", "14250199 8 18339075003213753476", "14289901 80 18201716288531364704", "14614273 12 17167850955289509195", "15219456 202 18410859871444631898", "15309172 13 17560808731364956766", "15775835 57 17775286088118310004", "16945 1 17240198841924487667", "17844478 74 18336272309377259009", "18186145 218 18187644665767875318", "19422 9 17561082539882942926", "200 152 17846774117831854863", "20201158 50 18409167722954753426", "20279233 1 18040427811040158298", "20645477 70 18059293158809590382", "21501502 16 18338513049808432058", "21524375 3 17762613993534396325", "22802520 49 18337676317169897986", "2306618 200 17095511881916600117", "23402539 116 18260536819322819364", "23402655 69 18272369737533125580", "23419403 2 16960112780460017079", "23557571 272 18042131031850653306", "23559900 14 18113616781785643154", "2748010 2 17753050784786896105", "3248919 1 18260826025077125868", "369184 2 17989486329392402465", "4028521 119 18262226734314062285", "474 4 16413490450426185864", "6333449 129 18186521029034666667", "69090 78 18272649026529367895", "77492 1 16630531751777552402", "81228 2 17315648549266622755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 645, 10, -2 }, { 15, 10, -1 }, { 118, 10, -2 }, { 429, 10, -2 }, { 23, 10, -2 }, { -19, 10, -2 }, { 14, 10, -2 }, { -15, 10, -2 }, { -23, 10, -2 }, { 15, 10, -2 }, { -77, 10, -2 }, { -25, 10, -2 }, { 42, 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 { 635294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 159, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 4, 8, 5, 7, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.81", "11 -0.14", "12 -0.15", "13 0.16", "14 -0.15", "15 0.16", "2 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.41", "8 0.27", "9 0.27" } }, { 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 { 24, 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 { "4", "1 1 cation", "1 2 acceptor", "6 2 11 12 13 14 15 rings", "9 1 3 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }