PC-Compounds ::= { { id { id cid 5281222 }, 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 }, element { o, o, o, o, o, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 20 }, aid2 { 8, 29, 15, 30, 18, 31, 19, 32, 9, 8, 9, 11, 10, 12, 13, 16, 14, 14, 21, 17, 22, 15, 23, 20, 24, 25, 19, 18, 26, 18, 27, 20, 28 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 7, lbottom 21, right 14, rtop 25, rbottom 9, parity opposite, 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 }, conformers { { x { { 27955, 10, -4 }, { -59095, 10, -4 }, { 62232, 10, -4 }, { -60477, 10, -4 }, { 13406, 10, -4 }, { 26376, 10, -4 }, { -2391, 10, -3 }, { 32972, 10, -4 }, { 1348, 10, -3 }, { -11082, 10, -4 }, { 3145, 10, -3 }, { -3552, 10, -3 }, { -24603, 10, -4 }, { 988, 10, -4 }, { -47825, 10, -4 }, { 451, 10, -2 }, { 43577, 10, -4 }, { 50402, 10, -4 }, { -48519, 10, -4 }, { -36908, 10, -4 }, { -11597, 10, -4 }, { 26196, 10, -4 }, { -35108, 10, -4 }, { -15866, 10, -4 }, { 2197, 10, -4 }, { 50373, 10, -4 }, { 47656, 10, -4 }, { -37318, 10, -4 }, { 19675, 10, -4 }, { -66664, 10, -4 }, { 65554, 10, -4 }, { -59024, 10, -4 } }, y { { -1798, 10, -4 }, { -10693, 10, -4 }, { 14932, 10, -4 }, { 16549, 10, -4 }, { -2423, 10, -3 }, { -4873, 10, -4 }, { -309, 10, -3 }, { -119, 10, -4 }, { -12032, 10, -4 }, { -9932, 10, -4 }, { -3185, 10, -4 }, { -10206, 10, -4 }, { 10586, 10, -4 }, { -3925, 10, -4 }, { -3645, 10, -4 }, { 6575, 10, -4 }, { 3514, 10, -4 }, { 8393, 10, -4 }, { 10032, 10, -4 }, { 17147, 10, -4 }, { -20746, 10, -4 }, { -6964, 10, -4 }, { -20872, 10, -4 }, { 16493, 10, -4 }, { 6763, 10, -4 }, { 10356, 10, -4 }, { 4897, 10, -4 }, { 27796, 10, -4 }, { -6856, 10, -4 }, { -4581, 10, -4 }, { 17613, 10, -4 }, { 25937, 10, -4 } }, z { { 22655, 10, -4 }, { -5658, 10, -4 }, { -5899, 10, -4 }, { -348, 10, -4 }, { 1665, 10, -4 }, { -1075, 10, -4 }, { 715, 10, -4 }, { 10095, 10, -4 }, { 44, 10, -3 }, { 1106, 10, -4 }, { -13821, 10, -4 }, { -2309, 10, -4 }, { 3366, 10, -4 }, { 84, 10, -4 }, { -2681, 10, -4 }, { 8464, 10, -4 }, { -15452, 10, -4 }, { -4309, 10, -4 }, { -3, 10, -3 }, { 2993, 10, -4 }, { 217, 10, -3 }, { -22544, 10, -4 }, { -4412, 10, -4 }, { 596, 10, -3 }, { -1249, 10, -4 }, { 17188, 10, -4 }, { -25428, 10, -4 }, { 5123, 10, -4 }, { 2236, 10, -3 }, { -5472, 10, -4 }, { 2841, 10, -4 }, { 1734, 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 "005095C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 614616, 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 { 35527, 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 { "10354089 29 16950004738258847196", "10366900 7 18412823616492183067", "10498660 4 18343302535270372136", "10670039 82 18337681819440255636", "10688039 33 14996277015998652958", "10912923 1 17822004311808458003", "11089746 13 18040717008674074508", "11128504 68 14189570857963955434", "12236239 1 18040431096568788050", "12390115 104 17917160386441691553", "12596602 18 17458346342605964361", "12633257 1 15357982312859170684", "12730499 353 17346319327792723654", "13533116 47 15792007814578705337", "13631057 29 17605279678253861491", "13675066 3 13118004396466427555", "14251718 22 18202004347671802189", "14341114 176 13984664759095125534", "14341114 328 17458341957423021912", "14528608 73 18342455950071533669", "15142526 21 17314797515014889288", "15188451 53 12035740855119714505", "15348495 7 13262690261010105805", "15885798 251 9007060162294254558", "15961568 22 18334861610442895820", "17844677 252 15698002942211549985", "17857418 61 10015579493726974701", "19141452 34 11386369257315670521", "19784866 140 15985110695131636074", "200 152 14189582931312450002", "20369508 70 10879983649663201598", "20645477 70 16200163075339815262", "212847 35 18412542094423676178", "21637258 2 12391525140025107380", "22061861 79 16343428331931264100", "221357 26 16630528414456322480", "22224240 67 14707488148802951056", "22289505 5 17418093200622897032", "22950370 63 11095885968784977450", "23557571 272 17988929989525492637", "23559900 14 17841425930541056919", "26918003 58 13190336881026948854", "2767999 5 18040152937280521437", "300161 21 18040714749637139317", "3060560 45 16200432473110880956", "3472631 163 18336270149636677820", "34797466 226 17846505875770904237", "4325135 7 18412544336422946143", "46194498 28 16845297167920062040", "474 4 17749395883497798878", "4990 188 17489592251159122406", "5104073 3 18336831871329770547", "5281201 14 16558754494476259288", "53794403 172 18195808702734852552", "542803 24 18040715865954141703", "5924683 9 14274036475635248281", "59755656 520 18260264174836396678", "67856867 119 18336823070245708026", "7808743 9 18337953493142795186", "8863177 126 11887082489319301245", "960060 61 13614516372495276866", "9841814 1 10375580474318369414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1489, 10, -2 }, { 162, 10, -2 }, { 117, 10, -2 }, { 502, 10, -2 }, { 9, 10, -2 }, { 23, 10, -2 }, { -601, 10, -2 }, { -257, 10, -2 }, { 91, 10, -2 }, { 2, 10, -2 }, { -179, 10, -2 }, { -3, 10, -2 }, { -48, 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 { 8301, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 26, 17, 31, 23, 44, 21, 42, 5, 35, 37, 11, 20, 7, 47, 9, 15, 36, 29, 18, 3, 19, 43, 40, 45, 41, 25, 22, 12, 48, 2, 28, 14, 24, 8, 27, 33, 6, 30, 38, 10, 13, 16, 32, 4, 46, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.53", "5 -0.57", "6 0.09", "7 0.03", "8 0.08", "9 0.47" } }, { 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 { 3, 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 { "7", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 6 8 11 16 17 18 rings", "6 7 12 13 15 19 20 rings" } } }, count { heavy-atom 20, 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 183 } } }