PC-Compounds ::= { { id { id cid 60210723 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 3, 11, 6, 11, 4, 5, 6, 7, 9, 8, 10, 18, 12, 19, 13, 20, 14, 21, 15, 22, 23, 16, 24, 17, 25, 16, 26, 17, 27, 28, 29 }, order { single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -6, 10, -4 }, { 8, 10, -4 }, { 25, 10, -4 }, { -12315, 10, -4 }, { 1232, 10, -3 }, { -11, 10, -4 }, { -18087, 10, -4 }, { 18087, 10, -4 }, { -18084, 10, -4 }, { 18084, 10, -4 }, { 8, 10, -4 }, { -29628, 10, -4 }, { 2962, 10, -3 }, { -29624, 10, -4 }, { 29616, 10, -4 }, { -35396, 10, -4 }, { 35383, 10, -4 }, { -27, 10, -4 }, { -13743, 10, -4 }, { 13823, 10, -4 }, { -13813, 10, -4 }, { 13744, 10, -4 }, { 6, 10, -4 }, { -34109, 10, -4 }, { 3408, 10, -3 }, { -34085, 10, -4 }, { 34092, 10, -4 }, { -4437, 10, -3 }, { 4435, 10, -3 } }, y { { 17269, 10, -4 }, { 30081, 10, -4 }, { 7697, 10, -4 }, { -674, 10, -4 }, { -662, 10, -4 }, { 17858, 10, -4 }, { -5057, 10, -4 }, { -4116, 10, -4 }, { -4118, 10, -4 }, { -505, 10, -3 }, { 29133, 10, -4 }, { -12886, 10, -4 }, { -11959, 10, -4 }, { -11947, 10, -4 }, { -12891, 10, -4 }, { -16332, 10, -4 }, { -16346, 10, -4 }, { 15206, 10, -4 }, { -2592, 10, -4 }, { -1159, 10, -4 }, { -117, 10, -3 }, { -2579, 10, -4 }, { 38232, 10, -4 }, { -16322, 10, -4 }, { -14703, 10, -4 }, { -14686, 10, -4 }, { -1633, 10, -3 }, { -22445, 10, -4 }, { -22469, 10, -4 } }, z { { 12022, 10, -4 }, { -6756, 10, -4 }, { 476, 10, -4 }, { 153, 10, -4 }, { 15, 10, -3 }, { -10772, 10, -4 }, { 12071, 10, -4 }, { -12071, 10, -4 }, { -12069, 10, -4 }, { 12069, 10, -4 }, { 6855, 10, -4 }, { 11767, 10, -4 }, { -12374, 10, -4 }, { -12376, 10, -4 }, { 11767, 10, -4 }, { -457, 10, -4 }, { -454, 10, -4 }, { -21425, 10, -4 }, { 21721, 10, -4 }, { -21598, 10, -4 }, { -21595, 10, -4 }, { 21719, 10, -4 }, { 13036, 10, -4 }, { 21044, 10, -4 }, { -21889, 10, -4 }, { -21893, 10, -4 }, { 21046, 10, -4 }, { -697, 10, -4 }, { -689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 503551, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25373, 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 { "1 1 17761769971966862037", "10618630 7 18412266099419455918", "11101153 10 13504755889762413325", "11322862 65 17623302575785436901", "11578080 2 18410285913127079756", "12202030 40 17750800050442014251", "12251169 10 15554447400779716479", "12326174 3 18122061167671471265", "12363563 72 18410002239116122327", "12553582 1 18410584980268365538", "12707595 3 18334577992245608443", "13538477 17 17970640575475148624", "13681431 1 18337390564247901300", "14181834 199 18054211396195887157", "14817 1 13630887821275702261", "15906896 17 17901955136265428577", "16752209 62 17900813860507515557", "16945 1 16081087082189152814", "1813 80 18271259273469596366", "18186145 218 11097850757525353586", "200 152 17676493822012933402", "20361792 2 18411982476863956927", "20559304 39 17344640455172922299", "20645477 70 18122055679436990487", "20711985 344 18193553376493560464", "21296965 67 18410853265584593855", "21524375 3 17114096669226170344", "21731516 1 18411143536469892247", "22112679 90 18196402288499383992", "23402539 116 18335990783515347814", "23419403 2 17758349215494766524", "23557571 272 18268983207712953248", "23559900 14 18044632253959339962", "2748010 2 18340185449785904588", "576247 118 18411422808133433935", "6049 1 17749947912072137951", "7364860 26 18053948630096782593", "81228 2 18195525891785195465", "9981440 41 16551384326728845098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33989, 10, -2 }, { 522, 10, -2 }, { 265, 10, -2 }, { 15, 10, -1 }, { 1, 10, -2 }, { 269, 10, -2 }, { 1, 10, -2 }, { -52, 10, -1 }, { 1, 10, -1 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 757281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.7", "10 -0.15", "11 0.6", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.06", "19 0.15", "2 -0.66", "20 0.15", "21 0.15", "22 0.15", "23 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.59", "4 -0.14", "5 -0.14", "6 0.33", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 2 acceptor", "3 1 2 11 cation", "5 1 2 3 6 11 rings", "6 4 7 9 12 14 16 rings", "6 5 8 10 13 15 17 rings" } } }, count { heavy-atom 17, 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 1 } } }