PC-Compounds ::= { { id { id cid 54676905 }, 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 }, element { br, br, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 8, 11, 10, 15, 25, 7, 10, 18, 17, 8, 9, 12, 11, 19, 14, 13, 13, 20, 21, 15, 17, 16, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 10, lbottom 17, right 15, rtop 4, rbottom 16, parity same, 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 }, conformers { { x { { -13028, 10, -4 }, { -40903, 10, -4 }, { 7624, 10, -4 }, { 28608, 10, -4 }, { 1313, 10, -4 }, { 32248, 10, -4 }, { -12824, 10, -4 }, { -20696, 10, -4 }, { -18849, 10, -4 }, { 1028, 10, -3 }, { -32745, 10, -4 }, { -34594, 10, -4 }, { -40617, 10, -4 }, { 24608, 10, -4 }, { 33055, 10, -4 }, { 4764, 10, -3 }, { 2888, 10, -3 }, { 5099, 10, -4 }, { -1343, 10, -3 }, { -40895, 10, -4 }, { -51458, 10, -4 }, { 53696, 10, -4 }, { 51122, 10, -4 }, { 49587, 10, -4 }, { 19119, 10, -4 } }, y { { -31338, 10, -4 }, { 26091, 10, -4 }, { 17193, 10, -4 }, { 1753, 10, -3 }, { -4487, 10, -4 }, { -18424, 10, -4 }, { -3656, 10, -4 }, { -14601, 10, -4 }, { 847, 10, -3 }, { 5633, 10, -4 }, { 9653, 10, -4 }, { -13419, 10, -4 }, { -1293, 10, -4 }, { 102, 10, -3 }, { 7294, 10, -4 }, { 404, 10, -3 }, { -9705, 10, -4 }, { -13594, 10, -4 }, { 17341, 10, -4 }, { -21837, 10, -4 }, { -537, 10, -4 }, { 12876, 10, -4 }, { -4093, 10, -4 }, { 1141, 10, -4 }, { 19049, 10, -4 } }, z { { 9057, 10, -4 }, { -6801, 10, -4 }, { -5859, 10, -4 }, { 14633, 10, -4 }, { 482, 10, -4 }, { -17322, 10, -4 }, { 848, 10, -4 }, { 4426, 10, -4 }, { -2499, 10, -4 }, { -2722, 10, -4 }, { -2267, 10, -4 }, { 4658, 10, -4 }, { 1312, 10, -4 }, { -204, 10, -3 }, { 6405, 10, -4 }, { 8133, 10, -4 }, { -10444, 10, -4 }, { 2999, 10, -4 }, { -5402, 10, -4 }, { 7419, 10, -4 }, { 1541, 10, -4 }, { 5862, 10, -4 }, { 1714, 10, -4 }, { 18512, 10, -4 }, { 13316, 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 "03424DA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444647, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18059012916240391656", "10608611 8 18413106177789754857", "10646746 165 18408880733055554760", "10922523 26 18413112779164830663", "12173636 292 18334572422063026183", "12500047 106 18409724071374453848", "12553582 1 17328037971038067611", "13140716 1 17827365685113987987", "13296908 3 18341619208700789742", "13544592 145 18268436745690757534", "13675066 3 18413110558782854397", "14178342 30 18187076308303364442", "15042514 8 18043816596752344315", "15219456 202 18272936011564120990", "15375358 24 18413386544780746342", "1813 80 15792279386004610866", "18186145 218 18340774736789741985", "19049666 15 18343026557846135674", "20279233 1 18342742939760086390", "20510252 161 18412265047558423273", "20600515 1 18259981574530645516", "20645477 56 18411702097478297201", "20645477 70 17489310737432728614", "20832881 197 17910684154767648238", "21065201 7 18333453122898529011", "212916 134 18264749026778143497", "22943178 12 18343023293692187167", "23402539 116 18337662135837025615", "23526113 38 18130780131902956681", "23557571 272 18410856585467921032", "23559900 14 18339647729129574902", "2748010 2 18263089842399339447", "474 4 15050584176518339866", "495365 180 17845921932122815270", "573450 72 17967801756463337401", "6049 1 18269854119052284867", "633830 44 18270111297863453509", "69090 78 18272086136711133847", "81228 2 18118410776778549731", "9709674 26 18341335590483092510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34004, 10, -2 }, { 879, 10, -2 }, { 281, 10, -2 }, { 112, 10, -2 }, { 305, 10, -2 }, { 117, 10, -2 }, { 17, 10, -2 }, { -311, 10, -2 }, { -3, 10, -1 }, { -261, 10, -2 }, { -25, 10, -2 }, { 127, 10, -2 }, { 16, 10, -2 }, { 188, 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 { 678808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 14, 2, 8, 15, 10, 5, 7, 11, 9, 6, 3, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.11", "10 0.62", "11 0.11", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.06", "16 0.14", "17 0.49", "18 0.37", "19 0.15", "2 -0.11", "20 0.15", "21 0.15", "25 0.45", "3 -0.57", "4 -0.53", "5 -0.55", "6 -0.56", "7 0.12", "8 0.11", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }