PC-Compounds ::= { { id { id cid 5368408 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 10, 12, 25, 5, 7, 26, 6, 28, 8, 8, 9, 12, 13, 14, 11, 23, 24, 15, 16, 17, 18, 27, 20, 29, 21, 30, 19, 31, 19, 32, 33, 22, 34, 22, 35, 36 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 8, right 9, rtop 13, rbottom 14, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -176, 10, -4 }, { 37177, 10, -4 }, { -6414, 10, -4 }, { 35147, 10, -4 }, { 36607, 10, -4 }, { 24367, 10, -4 }, { 22714, 10, -4 }, { 16347, 10, -4 }, { 17149, 10, -4 }, { -20614, 10, -4 }, { -28685, 10, -4 }, { 2366, 10, -4 }, { 25502, 10, -4 }, { 3436, 10, -4 }, { -30999, 10, -4 }, { -33711, 10, -4 }, { 18787, 10, -4 }, { -1782, 10, -4 }, { 6031, 10, -4 }, { -38481, 10, -4 }, { -41191, 10, -4 }, { -43576, 10, -4 }, { -22287, 10, -4 }, { -23969, 10, -4 }, { -2822, 10, -4 }, { 42699, 10, -4 }, { -3263, 10, -4 }, { 43401, 10, -4 }, { -27089, 10, -4 }, { -31891, 10, -4 }, { 24523, 10, -4 }, { -11977, 10, -4 }, { 1173, 10, -4 }, { -40329, 10, -4 }, { -4515, 10, -3 }, { -49392, 10, -4 } }, y { { -19538, 10, -4 }, { 19658, 10, -4 }, { -20327, 10, -4 }, { -7748, 10, -4 }, { -21557, 10, -4 }, { -27051, 10, -4 }, { -4008, 10, -4 }, { -16996, 10, -4 }, { 8091, 10, -4 }, { -22437, 10, -4 }, { -9757, 10, -4 }, { -19091, 10, -4 }, { 20207, 10, -4 }, { 9896, 10, -4 }, { -3866, 10, -4 }, { -4124, 10, -4 }, { 33376, 10, -4 }, { 22157, 10, -4 }, { 33971, 10, -4 }, { 7885, 10, -4 }, { 7628, 10, -4 }, { 13633, 10, -4 }, { -28472, 10, -4 }, { -28538, 10, -4 }, { -1957, 10, -3 }, { -1354, 10, -4 }, { 2041, 10, -4 }, { -24006, 10, -4 }, { -8251, 10, -4 }, { -8707, 10, -4 }, { 42347, 10, -4 }, { 23568, 10, -4 }, { 43579, 10, -4 }, { 12566, 10, -4 }, { 12109, 10, -4 }, { 22788, 10, -4 } }, z { { 17508, 10, -4 }, { -6031, 10, -4 }, { -5087, 10, -4 }, { -4765, 10, -4 }, { -4097, 10, -4 }, { -77, 10, -3 }, { -909, 10, -4 }, { 14, 10, -2 }, { 593, 10, -4 }, { -3458, 10, -4 }, { -2682, 10, -4 }, { 5504, 10, -4 }, { -2333, 10, -4 }, { 491, 10, -3 }, { 9673, 10, -4 }, { -14332, 10, -4 }, { -489, 10, -4 }, { 6292, 10, -4 }, { 355, 10, -3 }, { 10391, 10, -4 }, { -13615, 10, -4 }, { -1253, 10, -4 }, { 555, 10, -3 }, { -11927, 10, -4 }, { -14561, 10, -4 }, { -6775, 10, -4 }, { 7605, 10, -4 }, { 3096, 10, -4 }, { 18809, 10, -4 }, { -24011, 10, -4 }, { -2504, 10, -4 }, { 9697, 10, -4 }, { 4895, 10, -4 }, { 20015, 10, -4 }, { -22682, 10, -4 }, { -693, 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 "0051EA5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694268, 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 { 40597, 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 { "104564 63 17907858405689146577", "10764073 3 17696988697321703032", "10906281 52 18337401504394429720", "10967382 1 18411423903608726264", "11370993 70 17979060906045996825", "116883 192 18055923082682516438", "12422481 6 18192966354045251688", "12553582 1 18268154171165456562", "12596599 1 17918001559527400111", "12788726 201 17975417919581878130", "13009979 54 17703794678376721195", "13140716 1 18410009966120815474", "13464514 151 18337113487739298574", "14466204 15 18123742313062403320", "14713325 29 16595093577360488436", "15042514 8 17472981697434605946", "15238133 3 17607509251088848299", "18219364 16 18261109720805025785", "21279426 13 18339371867960145292", "21634736 98 18341056220282631612", "22749437 52 18195797690532923425", "23402539 116 18200025115147106262", "23559900 14 18271529818657008224", "238 59 17903311010454488925", "25 1 18335702805414481152", "350125 39 18265902547846506507", "3524813 1 17969213461074721957", "3797600 57 13406797709422804511", "6287921 2 17826244166015830005", "7226269 152 18260542282769334858", "7832392 63 18341889697288709879", "9981440 41 17763731487941736896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42109, 10, -2 }, { 74, 10, -1 }, { 388, 10, -2 }, { 109, 10, -2 }, { 416, 10, -2 }, { 124, 10, -2 }, { -6, 10, -2 }, { 89, 10, -2 }, { 18, 10, -1 }, { -308, 10, -2 }, { -22, 10, -2 }, { 91, 10, -2 }, { -13, 10, -2 }, { -12, 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 { 917875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2269, 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 "2010.05.05" }, value ivec { 1, 4, 5, 6, 3, 2, 8, 7 } } } } }, 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 -0.57", "10 0.44", "11 -0.14", "12 0.63", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.37", "26 0.4", "27 0.15", "28 0.36", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.51", "5 -0.3", "6 -0.5", "7 0.11", "8 0.44", "9 0.01" } }, { 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 { 44, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 acceptor", "5 4 5 6 7 8 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, 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 18 } } }