PC-Compounds ::= { { id { id cid 35802 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 23 }, aid2 { 21, 15, 22, 23, 22, 8, 14, 25, 9, 14, 14, 22, 28, 9, 11, 12, 11, 13, 15, 24, 13, 26, 27, 16, 17, 18, 19, 29, 20, 30, 21, 31, 21, 32, 33, 34, 35 }, order { single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -59364, 10, -4 }, { -32107, 10, -4 }, { 62023, 10, -4 }, { 58386, 10, -4 }, { 17023, 10, -4 }, { 29223, 10, -4 }, { 40627, 10, -4 }, { 7985, 10, -4 }, { 15845, 10, -4 }, { -12029, 10, -4 }, { -5966, 10, -4 }, { 9587, 10, -4 }, { -4409, 10, -4 }, { 29565, 10, -4 }, { -2655, 10, -3 }, { -3533, 10, -3 }, { -392, 10, -2 }, { -39192, 10, -4 }, { -47395, 10, -4 }, { -47388, 10, -4 }, { -51489, 10, -4 }, { 54012, 10, -4 }, { 76144, 10, -4 }, { -11498, 10, -4 }, { 14809, 10, -4 }, { 15422, 10, -4 }, { -9145, 10, -4 }, { 38864, 10, -4 }, { -36037, 10, -4 }, { -36023, 10, -4 }, { -50591, 10, -4 }, { -50577, 10, -4 }, { 79039, 10, -4 }, { 81238, 10, -4 }, { 79045, 10, -4 } }, y { { 29667, 10, -4 }, { -26588, 10, -4 }, { 18392, 10, -4 }, { -4163, 10, -4 }, { 8585, 10, -4 }, { -9994, 10, -4 }, { 11236, 10, -4 }, { -1729, 10, -4 }, { -13218, 10, -4 }, { -14591, 10, -4 }, { -1985, 10, -4 }, { -25798, 10, -4 }, { -26298, 10, -4 }, { 3144, 10, -4 }, { -15507, 10, -4 }, { -3423, 10, -4 }, { 1898, 10, -4 }, { 1906, 10, -4 }, { 13185, 10, -4 }, { 13194, 10, -4 }, { 18832, 10, -4 }, { 7276, 10, -4 }, { 1598, 10, -3 }, { 7329, 10, -4 }, { 18452, 10, -4 }, { -3495, 10, -3 }, { -36091, 10, -4 }, { 21252, 10, -4 }, { -2469, 10, -4 }, { -2453, 10, -4 }, { 17578, 10, -4 }, { 17593, 10, -4 }, { 10472, 10, -4 }, { 25653, 10, -4 }, { 10493, 10, -4 } }, z { { -1, 10, -4 }, { 14, 10, -4 }, { 16, 10, -4 }, { -11, 10, -4 }, { -15, 10, -4 }, { -1, 10, -3 }, { -2, 10, -4 }, { -8, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { -15, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { -1208, 10, -3 }, { 1208, 10, -3 }, { 0, 10, 0 }, { 1, 10, -4 }, { 18, 10, -4 }, { -7, 10, -4 }, { -16, 10, -4 }, { 6, 10, -4 }, { 12, 10, -4 }, { 5, 10, -4 }, { -21502, 10, -4 }, { 21506, 10, -4 }, { -21483, 10, -4 }, { 21483, 10, -4 }, { 9017, 10, -4 }, { 3, 10, -3 }, { -8992, 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 "00008BDA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587235, 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 { 35665, 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 { "10 15 18187089459688033361", "10411042 1 17618223248994684551", "11089746 13 17704347775896386840", "12107183 9 18262507075630735058", "12293681 160 17918276437075752370", "12390115 104 18411428331540718815", "12403259 118 17749682864986489077", "12403259 415 18130220583505533818", "12422481 6 17313101947540399460", "12788726 201 17345475877851901593", "13073987 5 18334856164672212506", "13540713 4 18267605562303885879", "13540713 5 18265594555552533803", "13782708 43 11386630941774534720", "13785724 45 17975968775276873594", "14251764 75 17554624894036766809", "14790565 3 18263367052616021492", "14950920 106 14707218737809191453", "15064981 113 16557620799167371213", "15183329 4 18413671301576610310", "15188451 53 14418428723667032785", "15716309 27 10881399833355731036", "15778101 99 18410858775842927311", "1601671 61 18335419080297095564", "17093844 174 18340203094070381768", "17780758 139 12540686016598207327", "18608769 82 18340490071306880587", "18927931 339 8935010286449220633", "19784866 34 18410292471979347531", "20281389 69 18334858329119003400", "20621476 66 18408889537960103012", "21033648 144 18334286536165614831", "21033648 29 18270671091042234256", "21236236 1 18339078301774939055", "21279426 13 18271535225809493246", "21304253 335 18333735736653237004", "21307412 95 12319152012242435429", "21421861 104 17750220423389071906", "2303208 19 12685077173919548616", "23081809 10 17968092084311831846", "23402539 116 18272367616082629382", "23402655 69 18273492360079065831", "23559900 14 18059575849794555248", "270888 7 18339079281613116313", "2838139 119 18271802436640637956", "293599 30 18411139147435113986", "314194 84 8718822098398541540", "34934 24 18410290289803547875", "350125 39 18339364188347688003", "4015057 19 12679173972994014286", "474 4 18197496221829656379", "4938544 92 13407340847024659135", "5104073 3 18113617867568753659", "59755656 215 18340774724274216038", "6327066 14 18409725124253741557", "6328613 192 18337674221875334044", "636775 72 18196931291902340256", "7226269 152 18201723959385530448", "7808743 9 18409164420161722145", "7970288 3 9150878478331568289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4335, 10, -1 }, { 1609, 10, -2 }, { 276, 10, -2 }, { 86, 10, -2 }, { 2083, 10, -2 }, { 7, 10, -1 }, { 0, 10, 0 }, { -1517, 10, -2 }, { 0, 10, 0 }, { -186, 10, -2 }, { 0, 10, 0 }, { -121, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 957083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 12, 15, 13, 10, 16, 11, 5, 2, 4, 14, 3, 8, 9, 7 } } } } }, 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 -0.19", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.25", "15 0.4", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 0.78", "23 0.28", "24 0.15", "25 0.27", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 0.03", "6 -0.57", "7 -0.49", "8 -0.15", "9 0.23" } }, { 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 { 5, 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 2 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 5 6 8 9 14 rings", "6 16 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 14 } } }