PC-Compounds ::= { { id { id cid 69060445 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 22, 15, 20, 15, 16, 36, 9, 20, 37, 17, 42, 43, 27, 29, 9, 11, 12, 30, 31, 13, 14, 15, 13, 32, 14, 33, 34, 35, 17, 18, 19, 21, 38, 22, 39, 23, 22, 40, 24, 41, 25, 44, 26, 27, 28, 45, 46, 29, 47, 48 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 23, ltop 20, lbottom 41, right 24, rtop 25, rbottom 44, parity any, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -85463, 10, -4 }, { -39208, 10, -4 }, { 35927, 10, -4 }, { -37581, 10, -4 }, { 28776, 10, -4 }, { -43423, 10, -4 }, { 7606, 10, -3 }, { 541, 10, -3 }, { 19, 10, -1 }, { -1984, 10, -3 }, { -2372, 10, -4 }, { 568, 10, -4 }, { -14995, 10, -4 }, { -12057, 10, -4 }, { -33006, 10, -4 }, { -49757, 10, -4 }, { -52607, 10, -4 }, { -58969, 10, -4 }, { -64665, 10, -4 }, { 36429, 10, -4 }, { -71026, 10, -4 }, { -73875, 10, -4 }, { 45669, 10, -4 }, { 53854, 10, -4 }, { 63303, 10, -4 }, { 6837, 10, -3 }, { 67425, 10, -4 }, { 77278, 10, -4 }, { 80774, 10, -4 }, { 1857, 10, -3 }, { 22462, 10, -4 }, { 1268, 10, -4 }, { 6536, 10, -4 }, { -20826, 10, -4 }, { -15611, 10, -4 }, { -31298, 10, -4 }, { 29827, 10, -4 }, { -57597, 10, -4 }, { -67019, 10, -4 }, { -78218, 10, -4 }, { 45286, 10, -4 }, { -45774, 10, -4 }, { -34696, 10, -4 }, { 53743, 10, -4 }, { 65476, 10, -4 }, { 64133, 10, -4 }, { 81354, 10, -4 }, { 87686, 10, -4 } }, y { { 26556, 10, -4 }, { -17556, 10, -4 }, { -2172, 10, -3 }, { -552, 10, -4 }, { -20528, 10, -4 }, { 2255, 10, -3 }, { 2409, 10, -3 }, { -26104, 10, -4 }, { -31165, 10, -4 }, { -16703, 10, -4 }, { -19172, 10, -4 }, { -28334, 10, -4 }, { -14471, 10, -4 }, { -23633, 10, -4 }, { -11807, 10, -4 }, { 6498, 10, -4 }, { 17795, 10, -4 }, { 1981, 10, -4 }, { 24576, 10, -4 }, { -16722, 10, -4 }, { 8762, 10, -4 }, { 2006, 10, -3 }, { -5519, 10, -4 }, { -545, 10, -4 }, { 10552, 10, -4 }, { 17849, 10, -4 }, { 1404, 10, -3 }, { 28263, 10, -4 }, { 30958, 10, -4 }, { -35819, 10, -4 }, { -38856, 10, -4 }, { -17454, 10, -4 }, { -33694, 10, -4 }, { -949, 10, -3 }, { -25434, 10, -4 }, { 3604, 10, -4 }, { -15667, 10, -4 }, { -6685, 10, -4 }, { 33392, 10, -4 }, { 5251, 10, -4 }, { -1612, 10, -4 }, { 30754, 10, -4 }, { 17837, 10, -4 }, { -4588, 10, -4 }, { 15559, 10, -4 }, { 8784, 10, -4 }, { 34087, 10, -4 }, { 38978, 10, -4 } }, z { { -4722, 10, -4 }, { -13902, 10, -4 }, { -11434, 10, -4 }, { 2186, 10, -4 }, { 10648, 10, -4 }, { 17851, 10, -4 }, { 11356, 10, -4 }, { 6189, 10, -4 }, { 10078, 10, -4 }, { -1046, 10, -4 }, { 15461, 10, -4 }, { -6701, 10, -4 }, { 11843, 10, -4 }, { -10318, 10, -4 }, { -4811, 10, -4 }, { 551, 10, -4 }, { 8223, 10, -4 }, { -89, 10, -2 }, { 644, 10, -3 }, { -243, 10, -4 }, { -10683, 10, -4 }, { -3013, 10, -4 }, { 3127, 10, -4 }, { -6261, 10, -4 }, { -4087, 10, -4 }, { -14784, 10, -4 }, { 8673, 10, -4 }, { -12427, 10, -4 }, { 706, 10, -4 }, { 19991, 10, -4 }, { 3075, 10, -4 }, { 25557, 10, -4 }, { -14033, 10, -4 }, { 19531, 10, -4 }, { -2043, 10, -3 }, { 8956, 10, -4 }, { 19507, 10, -4 }, { -15194, 10, -4 }, { 12346, 10, -4 }, { -18027, 10, -4 }, { 13231, 10, -4 }, { 23291, 10, -4 }, { 19682, 10, -4 }, { -16355, 10, -4 }, { -25008, 10, -4 }, { 17576, 10, -4 }, { -2061, 10, -3 }, { 3078, 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 "041DC75D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 932243, 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 { 50749, 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 { "10280341 67 18270950341532288840", "10533779 1 18336537296571470316", "10740516 88 11095875021346597997", "11273773 42 18411415129011594495", "11421887 103 18264476455681276308", "11476731 118 17970058951505949285", "11973864 47 18341888641259167971", "1200032 147 18186800292883922722", "12522641 68 18271527593447666398", "12895837 130 18340206400715509078", "13248334 5 18193272988730431042", "13383665 225 16772961282167260761", "13782708 43 9511468805860520254", "14359421 15 13110971894262540412", "14394314 77 18334577953443567493", "14565420 104 17967531242665776730", "14617042 71 18410295766668026701", "14931854 50 17846503642862605760", "15131766 46 18335973208345304735", "15183329 4 17775282734044218761", "15198563 99 17626654260816487135", "15347591 1 18411419527312443126", "15510800 12 11671773892789171532", "15685185 35 18336266846195078925", "15803439 3 16917353662388393222", "15840311 113 18261676965446441591", "16126227 98 18409731781146951971", "16993089 31 13326280555379774189", "16994733 274 18408880758730406739", "17899979 129 18342181034011628758", "19304671 126 18272098171588993982", "19438510 23 18260266369638207218", "2026 5 10087637096761558453", "20691028 202 18334858376901473532", "20982279 24 12678882598908945853", "21033648 29 17603592923567426402", "21095086 4 8213881292523523544", "21298829 104 18408322211577393244", "21307412 95 13686293617143991855", "21344244 181 12463272709963773357", "21424621 283 18408605881287822666", "21585481 151 7925648725589979972", "23522609 53 17344640232330379083", "23569943 247 9727629519374925741", "23729417 116 17767114681580675119", "25269216 80 17417518220977718471", "255183 451 11887948865553411754", "270888 7 18408604781897449026", "2748736 6 18335135436577976808", "2835820 40 18265896848383564149", "3504750 166 8142084256886905619", "3862424 121 13541888204921556165", "3918712 181 18411693314423872584", "393628 194 18189336947608326588", "406291 66 9655579604110703436", "4258327 124 18342175545269881291", "4403749 210 18186242836489578627", "54583773 228 18411693302244910615", "5718773 13 9943809980356925350", "5776283 40 18272366512028732265", "6712543 237 14923944552496256257", "6898599 12 18272649094817186007", "9980921 177 18040981923000619594", "9980921 221 16056608599708095137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55787, 10, -2 }, { 2713, 10, -2 }, { 44, 10, -1 }, { 14, 10, -1 }, { 1094, 10, -2 }, { 4, 10, -2 }, { 1, 10, -1 }, { 3828, 10, -2 }, { -415, 10, -2 }, { 22, 10, -1 }, { 36, 10, -2 }, { 18, 10, -2 }, { 1, 10, -2 }, { -153, 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 { 120461, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 61, 50, 73, 3, 53, 64, 37, 74, 23, 70, 71, 63, 60, 19, 22, 69, 28, 2, 12, 26, 18, 16, 66, 54, 30, 20, 17, 10, 44, 33, 67, 39, 51, 40, 47, 68, 11, 24, 36, 21, 15, 59, 4, 32, 41, 29, 7, 38, 62, 65, 25, 72, 45, 52, 48, 27, 34, 55, 6, 46, 14, 58, 42, 13, 57, 49, 43, 5, 9, 35, 56, 75, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.54", "16 0.12", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 0.19", "23 -0.14", "24 -0.18", "25 0.03", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.9", "7 -0.62", "8 -0.14", "9 0.44" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 16 17 18 19 21 22 rings", "6 7 25 26 27 28 29 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }