PC-Compounds ::= { { id { id cid 70192797 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 26, 26, 26, 14, 24, 15, 25, 19, 26, 16, 17, 30, 11, 16, 16, 18, 11, 12, 18, 13, 14, 27, 15, 28, 15, 19, 20, 29, 21, 22, 31, 23, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 41073, 10, -4 }, { 45769, 10, -4 }, { 6078, 10, -3 }, { -60055, 10, -4 }, { -48249, 10, -4 }, { 42309, 10, -4 }, { 15382, 10, -4 }, { -5599, 10, -4 }, { -3222, 10, -4 }, { -24935, 10, -4 }, { -18834, 10, -4 }, { -38782, 10, -4 }, { -2695, 10, -3 }, { -46654, 10, -4 }, { -40727, 10, -4 }, { 1487, 10, -4 }, { 23733, 10, -4 }, { -16504, 10, -4 }, { 37066, 10, -4 }, { 18564, 10, -4 }, { 45232, 10, -4 }, { 26731, 10, -4 }, { 40065, 10, -4 }, { -65297, 10, -4 }, { -49927, 10, -4 }, { 47545, 10, -4 }, { -42773, 10, -4 }, { -22481, 10, -4 }, { -20302, 10, -4 }, { 20341, 10, -4 }, { 8411, 10, -4 }, { 55661, 10, -4 }, { 22744, 10, -4 }, { 46435, 10, -4 }, { -61224, 10, -4 }, { -63955, 10, -4 }, { -76086, 10, -4 }, { -562, 10, -2 }, { -54897, 10, -4 }, { -40249, 10, -4 } }, y { { -5038, 10, -4 }, { -2514, 10, -3 }, { -9365, 10, -4 }, { -4197, 10, -4 }, { 20491, 10, -4 }, { -8957, 10, -4 }, { -6139, 10, -4 }, { 2703, 10, -4 }, { -20344, 10, -4 }, { -11458, 10, -4 }, { 961, 10, -4 }, { -13164, 10, -4 }, { 11496, 10, -4 }, { -2465, 10, -4 }, { 9877, 10, -4 }, { -8041, 10, -4 }, { 5053, 10, -4 }, { -21741, 10, -4 }, { 345, 10, -3 }, { 17839, 10, -4 }, { 14633, 10, -4 }, { 29024, 10, -4 }, { 27421, 10, -4 }, { -1719, 10, -3 }, { 22249, 10, -4 }, { -11957, 10, -4 }, { -23048, 10, -4 }, { 21238, 10, -4 }, { -31697, 10, -4 }, { -14848, 10, -4 }, { 19569, 10, -4 }, { 13543, 10, -4 }, { 38977, 10, -4 }, { 36126, 10, -4 }, { -24691, 10, -4 }, { -19979, 10, -4 }, { -16749, 10, -4 }, { 31056, 10, -4 }, { 1355, 10, -3 }, { 23903, 10, -4 } }, z { { -20305, 10, -4 }, { -13133, 10, -4 }, { -11287, 10, -4 }, { -2585, 10, -4 }, { -742, 10, -3 }, { 2191, 10, -4 }, { 9778, 10, -4 }, { 4097, 10, -4 }, { 10722, 10, -4 }, { 4903, 10, -4 }, { 2492, 10, -4 }, { 3191, 10, -4 }, { -1642, 10, -4 }, { -951, 10, -4 }, { -3367, 10, -4 }, { 8123, 10, -4 }, { 8049, 10, -4 }, { 9016, 10, -4 }, { 4281, 10, -4 }, { 10138, 10, -4 }, { 2603, 10, -4 }, { 846, 10, -3 }, { 4693, 10, -4 }, { 116, 10, -4 }, { -21474, 10, -4 }, { -10688, 10, -4 }, { 5246, 10, -4 }, { -3572, 10, -4 }, { 11121, 10, -4 }, { 11424, 10, -4 }, { 13541, 10, -4 }, { -245, 10, -4 }, { 10197, 10, -4 }, { 3431, 10, -4 }, { -675, 10, -3 }, { 10623, 10, -4 }, { -17, 10, -2 }, { -231, 10, -2 }, { -25883, 10, -4 }, { -26313, 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 "042F0E9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1091316, 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 { 45708, 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 { "10498660 4 18187918461375319889", "10591671 39 17676207992250484547", "10670039 82 17676206844660598485", "12390115 104 18262801762248308673", "12403259 415 18261107470263566953", "12616971 3 16343702140750001709", "12916748 109 18260263092408952257", "13533116 47 17917715741985377224", "13544592 145 18409451392759842616", "14251757 17 18411419509994358880", "15081414 286 18340209695156573784", "15183329 4 18271248226818725873", "15196674 1 18334849533163319857", "17349148 13 15482676788003248684", "17844677 252 18412267237659454137", "1813 80 14045743750667001859", "20645477 70 17989213659367751990", "21033648 29 18262222409303497049", "21279426 13 18411132503015679781", "22061861 79 18059856160038524111", "221357 26 18413671322318496832", "22289505 5 18413389852444011248", "22393880 68 18335130973732474841", "23559900 14 18343017800851041536", "2747138 104 17895484734623404043", "3004659 81 18408887335126800296", "3298306 158 18411135792691863134", "34797466 226 18341613762977709273", "46194498 28 18341899636006134604", "495365 180 17702655717838224928", "5104073 3 17968366859018476233", "5281201 14 18342178886026489336", "53794403 172 17897449625256890221", "59682541 52 18201434757498507519", "59755656 215 18334853905767068015", "633830 44 18337940255810976285", "7399639 24 17335613597678671402", "90127 26 18187367648914802241", "9709674 26 18267306615373042634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4807, 10, -1 }, { 1494, 10, -2 }, { 286, 10, -2 }, { 132, 10, -2 }, { 475, 10, -2 }, { 94, 10, -2 }, { 68, 10, -2 }, { -44, 10, -2 }, { 56, 10, -1 }, { -8, 10, -1 }, { 2, 10, -1 }, { -73, 10, -2 }, { 6, 10, -2 }, { 348, 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 { 1050123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 81, 93, 85, 82, 53, 79, 54, 21, 72, 38, 12, 18, 41, 65, 62, 87, 69, 23, 14, 48, 47, 46, 43, 50, 20, 83, 91, 58, 3, 56, 86, 9, 37, 36, 6, 28, 89, 27, 76, 5, 30, 80, 39, 7, 68, 16, 55, 73, 78, 35, 92, 10, 45, 88, 2, 90, 42, 84, 71, 31, 59, 22, 11, 44, 40, 64, 52, 61, 15, 60, 75, 34, 29, 13, 66, 74, 49, 8, 19, 63, 24, 51, 57, 70, 25, 67, 33, 32, 4, 77, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.34", "11 0.31", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.72", "17 0.1", "18 0.16", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 1.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.36", "6 -0.36", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { 6, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "4 7 8 9 16 cation", "6 10 11 12 13 14 15 rings", "6 17 19 20 21 22 23 rings", "6 8 9 10 11 16 18 rings" } } }, count { heavy-atom 26, 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 4 } } }