PC-Compounds ::= { { id { id cid 15871826 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 21, 12, 4, 10, 25, 7, 8, 18, 7, 8, 11, 9, 12, 13, 22, 14, 16, 15, 23, 13, 24, 17, 18, 27, 19, 26, 20, 28, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 7, rtop 9, rbottom 6, 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, 33, 34 }, conformers { { x { { 36291, 10, -4 }, { -41698, 10, -4 }, { 13278, 10, -4 }, { 2423, 10, -4 }, { -45647, 10, -4 }, { -21904, 10, -4 }, { -8519, 10, -4 }, { -33077, 10, -4 }, { -7637, 10, -4 }, { 25884, 10, -4 }, { -23793, 10, -4 }, { -3188, 10, -3 }, { -18409, 10, -4 }, { 37238, 10, -4 }, { -36595, 10, -4 }, { 27145, 10, -4 }, { 49705, 10, -4 }, { -47076, 10, -4 }, { 39612, 10, -4 }, { 50892, 10, -4 }, { 33767, 10, -4 }, { 167, 10, -3 }, { -15454, 10, -4 }, { -1755, 10, -3 }, { 13412, 10, -4 }, { 18595, 10, -4 }, { -38306, 10, -4 }, { 58539, 10, -4 }, { -57229, 10, -4 }, { 40541, 10, -4 }, { 60599, 10, -4 }, { 24789, 10, -4 }, { 32216, 10, -4 }, { 42377, 10, -4 } }, y { { 1773, 10, -3 }, { 23439, 10, -4 }, { 1573, 10, -4 }, { -6335, 10, -4 }, { -2939, 10, -4 }, { -5905, 10, -4 }, { 204, 10, -4 }, { 192, 10, -3 }, { 14919, 10, -4 }, { -3334, 10, -4 }, { -19655, 10, -4 }, { 16483, 10, -4 }, { 22407, 10, -4 }, { 4817, 10, -4 }, { -24987, 10, -4 }, { -16552, 10, -4 }, { -193, 10, -4 }, { -16299, 10, -4 }, { -21561, 10, -4 }, { -13382, 10, -4 }, { 2765, 10, -3 }, { 20439, 10, -4 }, { -26323, 10, -4 }, { 33138, 10, -4 }, { 9653, 10, -4 }, { -23234, 10, -4 }, { -3564, 10, -3 }, { 6117, 10, -4 }, { -1999, 10, -3 }, { -3183, 10, -3 }, { -17283, 10, -4 }, { 25245, 10, -4 }, { 37228, 10, -4 }, { 28572, 10, -4 } }, z { { 6773, 10, -4 }, { -4906, 10, -4 }, { 5651, 10, -4 }, { 5062, 10, -4 }, { -2242, 10, -4 }, { 1523, 10, -4 }, { 2695, 10, -4 }, { -1031, 10, -4 }, { 102, 10, -3 }, { 1905, 10, -4 }, { 2926, 10, -4 }, { -2636, 10, -4 }, { -1436, 10, -4 }, { 2516, 10, -4 }, { 1741, 10, -4 }, { -2499, 10, -4 }, { -1231, 10, -4 }, { -819, 10, -4 }, { -6247, 10, -4 }, { -5613, 10, -4 }, { -3154, 10, -4 }, { 1305, 10, -4 }, { 493, 10, -3 }, { -2764, 10, -4 }, { 11795, 10, -4 }, { -3134, 10, -4 }, { 2793, 10, -4 }, { -756, 10, -4 }, { -1825, 10, -4 }, { -966, 10, -3 }, { -8529, 10, -4 }, { -8932, 10, -4 }, { 1889, 10, -4 }, { -9848, 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 "00F22F5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885528, 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 { 40631, 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 { "10616163 171 18412263926007839535", "11405975 8 18340769251942419040", "12107183 9 17758671149020895962", "12916754 54 18342462542709163602", "13167823 11 18411417310760327158", "14341114 176 18341057332842724036", "14790565 3 18051696543138487073", "15196674 1 18410292518970786680", "15352361 1 18411700997565703702", "15961568 22 17750515259914523748", "17492 89 18410293627183456618", "17844677 252 18411426111021306904", "18186145 218 18040991817592412188", "200 152 17847059965349075586", "20645477 56 18262238820489059573", "20645477 70 17917998261198634710", "21065198 57 18411418380217278662", "21065201 7 18334851697668341218", "21267235 1 18409738373658091731", "21709351 56 18411415120764388798", "221357 26 18413669110394203115", "221490 88 18411705404655836634", "22393880 68 18337956680172650382", "23227448 37 18408601431480021717", "23402539 116 18334572425972988358", "23557571 272 18412549807588762806", "23559900 14 18341325605068750992", "2871803 45 18408882949337989162", "312423 11 18129959930725530544", "3545911 37 18411702058665348856", "4214541 1 18410856520985083915", "474 4 17313672671580122988", "5104073 3 18413387618517231522", "5281201 14 18411985758524705268", "5283173 99 18334849490266322973", "58051976 100 18411137991761974438", "77779 3 18411700980491271066", "9709674 26 18409169939078886794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1158, 10, -2 }, { 297, 10, -2 }, { 71, 10, -2 }, { 381, 10, -2 }, { 75, 10, -2 }, { -1, 10, -2 }, { -255, 10, -2 }, { -142, 10, -2 }, { -65, 10, -2 }, { -31, 10, -2 }, { 19, 10, -2 }, { -1, 10, -2 }, { 92, 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 { 889077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2175, 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, 10, 11, 12, 8, 7, 2, 13, 6, 4, 3, 5, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.1", "11 -0.15", "12 0.47", "13 -0.14", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.46", "30 0.15", "31 0.15", "4 -0.49", "5 -0.62", "6 0.09", "7 0.35", "8 0.4", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 10 14 16 17 19 20 rings", "6 5 6 8 11 15 18 rings", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 21, 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 3 } } }