PC-Compound ::= { id { id cid 69092929 }, 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 { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20 }, aid2 { 17, 7, 8, 9, 9, 11, 14, 19, 17, 31, 32, 18, 20, 11, 12, 10, 14, 15, 13, 16, 17, 13, 21, 22, 18, 23, 24, 25, 26, 27, 28, 29, 20, 30, 33 }, order { double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { 46335, 10, -4 }, { 4468, 10, -4 }, { 19304, 10, -4 }, { -26094, 10, -4 }, { 47633, 10, -4 }, { -39162, 10, -4 }, { 17103, 10, -4 }, { -7493, 10, -4 }, { 6534, 10, -4 }, { -6599, 10, -4 }, { 25946, 10, -4 }, { 18021, 10, -4 }, { 6726, 10, -4 }, { -20611, 10, -4 }, { -4403, 10, -4 }, { -18051, 10, -4 }, { 40243, 10, -4 }, { -27029, 10, -4 }, { -38226, 10, -4 }, { -44645, 10, -4 }, { 27677, 10, -4 }, { 7339, 10, -4 }, { -9, 10, -3 }, { -10696, 10, -4 }, { -10366, 10, -4 }, { -17432, 10, -4 }, { -17737, 10, -4 }, { -27878, 10, -4 }, { -22724, 10, -4 }, { -42635, 10, -4 }, { 43143, 10, -4 }, { 57777, 10, -4 }, { -54392, 10, -4 } }, y { { -6403, 10, -4 }, { 595, 10, -4 }, { 17367, 10, -4 }, { 213, 10, -3 }, { 1649, 10, -3 }, { 8518, 10, -4 }, { -5131, 10, -4 }, { -6852, 10, -4 }, { 14216, 10, -4 }, { -20403, 10, -4 }, { 5385, 10, -4 }, { -19253, 10, -4 }, { -26555, 10, -4 }, { -488, 10, -4 }, { 24179, 10, -4 }, { -30148, 10, -4 }, { 4571, 10, -4 }, { 2651, 10, -4 }, { 7997, 10, -4 }, { 11135, 10, -4 }, { -24175, 10, -4 }, { -37397, 10, -4 }, { 3426, 10, -3 }, { 2335, 10, -3 }, { 23748, 10, -4 }, { -36745, 10, -4 }, { -36355, 10, -4 }, { -2537, 10, -3 }, { 596, 10, -4 }, { 10106, 10, -4 }, { 25593, 10, -4 }, { 16335, 10, -4 }, { 15852, 10, -4 } }, z { { -216, 10, -4 }, { -1, 10, -4 }, { 34, 10, -4 }, { 12055, 10, -4 }, { 1, 10, -3 }, { -11925, 10, -4 }, { -28, 10, -4 }, { -12, 10, -4 }, { 35, 10, -4 }, { -49, 10, -4 }, { -5, 10, -4 }, { -69, 10, -4 }, { -79, 10, -4 }, { 24, 10, -4 }, { 72, 10, -4 }, { -64, 10, -4 }, { -19, 10, -4 }, { -11755, 10, -4 }, { 11885, 10, -4 }, { 107, 10, -4 }, { -91, 10, -4 }, { -112, 10, -4 }, { 377, 10, -4 }, { 8955, 10, -4 }, { -9062, 10, -4 }, { 8665, 10, -4 }, { -9088, 10, -4 }, { 237, 10, -4 }, { -2149, 10, -3 }, { 21548, 10, -4 }, { 95, 10, -4 }, { -59, 10, -4 }, { -21, 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 "041E464100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569138, 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 { 40698, 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 { "10382601 240 18195827175324804643", "10411042 1 17329711432336542962", "10493431 412 18412269457935844193", "10967382 1 18410573937938491878", "11132069 177 18409722989470080048", "11471102 20 18410290268207171301", "11543360 7 15697994175988288360", "12236239 1 17775284933405291873", "12403814 3 17530960319365295661", "12644460 14 18187927205849412426", "13140716 1 18338796839988812800", "13380535 76 18412825780781393702", "13583140 156 16588569989878173396", "13675066 3 17894634777095120056", "14790565 3 18339091414516439080", "15099037 51 18410576171801507950", "15196674 1 18410856594474476494", "15309172 13 18409452470743808451", "16945 1 18410575059125448678", "18186145 218 18342181020693690351", "18219364 16 18408329899547390195", "19591789 44 18195253204733571918", "204376 136 18409451396706741170", "20510252 161 17909829073917952203", "20739085 24 18048339759248638609", "21524375 3 18408885174262832719", "22182313 1 18199208302498553414", "231179 274 18040429967045065236", "23184049 59 18408609140724518272", "2334 1 18050567640557796084", "23402539 116 18272645744847481700", "23419403 2 14937547753288981357", "23493267 7 17530961354394683841", "238 59 17756943966746106365", "25 1 18410007711062297327", "2748010 2 18196092363917481606", "335352 9 18410856534582305118", "34934 24 18336258024954212528", "350125 39 18121787385292170851", "4072396 5 18262783078602169856", "474 4 18341895147828639659", "5104073 3 18337103592572466832", "77492 1 17631724955709403491", "81228 2 17686331380005676539", "8272917 22 18197501719208141925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38082, 10, -2 }, { 776, 10, -2 }, { 276, 10, -2 }, { 86, 10, -2 }, { 224, 10, -2 }, { 164, 10, -2 }, { 0, 10, 0 }, { -371, 10, -2 }, { -4, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { -88, 10, -2 }, { -13, 10, -2 }, { -1, 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 { 842729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 205, 10, 0 } } } } }, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.57", "10 -0.14", "11 0.14", "12 -0.11", "13 -0.15", "14 0.34", "15 0.18", "16 0.14", "17 0.72", "18 0.16", "19 0.16", "2 0.33", "20 0.16", "21 0.15", "22 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.37", "33 0.15", "4 -0.62", "5 -0.8", "6 -0.62", "7 -0.2", "8 -0.06", "9 0.01" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 2 3 9 cation", "5 2 3 7 9 11 rings", "6 2 7 8 10 12 13 rings", "6 4 6 14 18 19 20 rings" } } }, count { heavy-atom 20, 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 2 } }