PC-Compounds ::= { { id { id cid 647599 }, 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 { s, f, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 3, 4, 8, 11, 19, 14, 20, 21, 24, 20, 9, 12, 14, 12, 30, 31, 15, 16, 13, 14, 25, 17, 26, 18, 27, 19, 28, 19, 29, 21, 22, 23, 32, 24, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 26633, 10, -4 }, { 41978, 10, -4 }, { 28969, 10, -4 }, { 31577, 10, -4 }, { -2012, 10, -3 }, { -54485, 10, -4 }, { -34871, 10, -4 }, { 9396, 10, -4 }, { 2469, 10, -4 }, { 8083, 10, -4 }, { 3118, 10, -3 }, { 249, 10, -3 }, { -10618, 10, -4 }, { -10025, 10, -4 }, { 33888, 10, -4 }, { 32117, 10, -4 }, { 37534, 10, -4 }, { 35763, 10, -4 }, { 38471, 10, -4 }, { -32467, 10, -4 }, { -42187, 10, -4 }, { -40792, 10, -4 }, { -53501, 10, -4 }, { -61478, 10, -4 }, { -19162, 10, -4 }, { 33154, 10, -4 }, { 29999, 10, -4 }, { 39629, 10, -4 }, { 36481, 10, -4 }, { 18089, 10, -4 }, { 2441, 10, -4 }, { -31971, 10, -4 }, { -56476, 10, -4 }, { -71796, 10, -4 } }, y { { 15783, 10, -4 }, { -40922, 10, -4 }, { 21861, 10, -4 }, { 21623, 10, -4 }, { 575, 10, -4 }, { -4554, 10, -4 }, { 14746, 10, -4 }, { 15936, 10, -4 }, { 4715, 10, -4 }, { 39682, 10, -4 }, { -107, 10, -3 }, { 27405, 10, -4 }, { 23417, 10, -4 }, { 9351, 10, -4 }, { -7747, 10, -4 }, { -7855, 10, -4 }, { -21209, 10, -4 }, { -21317, 10, -4 }, { -27995, 10, -4 }, { 4043, 10, -4 }, { -6778, 10, -4 }, { -18867, 10, -4 }, { -24965, 10, -4 }, { -15856, 10, -4 }, { 29977, 10, -4 }, { -2687, 10, -4 }, { -2862, 10, -4 }, { -26417, 10, -4 }, { -26608, 10, -4 }, { 41201, 10, -4 }, { 48116, 10, -4 }, { -23068, 10, -4 }, { -34772, 10, -4 }, { -15893, 10, -4 } }, z { { 251, 10, -4 }, { 1132, 10, -4 }, { 1323, 10, -3 }, { -12076, 10, -4 }, { -3261, 10, -4 }, { 4954, 10, -4 }, { 7398, 10, -4 }, { -1025, 10, -4 }, { -158, 10, -3 }, { -1018, 10, -4 }, { 519, 10, -4 }, { -1489, 10, -4 }, { -2472, 10, -4 }, { -2485, 10, -4 }, { -11424, 10, -4 }, { 12669, 10, -4 }, { -11217, 10, -4 }, { 12876, 10, -4 }, { 934, 10, -4 }, { 1901, 10, -4 }, { 134, 10, -4 }, { -5664, 10, -4 }, { -4405, 10, -4 }, { 2119, 10, -4 }, { -3303, 10, -4 }, { -21009, 10, -4 }, { 22081, 10, -4 }, { -20515, 10, -4 }, { 22333, 10, -4 }, { -272, 10, -4 }, { -1397, 10, -4 }, { -10278, 10, -4 }, { -7828, 10, -4 }, { 5318, 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 "0009E1AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427962, 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 { 45692, 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 { "10622 236 17843947364518315855", "10928967 22 18262243213914140891", "114674 6 18262514904949608818", "12107183 9 18270129985646109657", "12293681 25 18119777310269764876", "12422481 6 17632582613413111399", "12553582 1 18341886394601011686", "12596602 18 17274266178692129819", "13140716 1 18269551641749411064", "13150687 139 17753349835730736332", "13533116 47 18340207487901293531", "13551218 46 18412546544316243423", "13785724 45 18269848544527736735", "13911852 28 18411133602685446327", "13955234 65 18125162881832145985", "14251740 57 18272371987943079518", "14429380 30 18334858260563713378", "14863182 85 18264485260347330164", "14866123 147 17835802997990279465", "15003188 105 18040987445511501498", "15042514 8 18194965132623823589", "15250474 111 17983567787492729143", "15342816 4 18410019835765536788", "15352361 1 18410292480215880199", "15664445 248 18190755313055039172", "17492 89 18265330621348204510", "17818456 19 18059869337605246217", "17857418 61 18412823603696996863", "17859628 70 18338797926399370960", "17959699 21 8286210444004533551", "1813 80 17894633660356358637", "20645477 70 18334012834456944261", "20775438 99 18192138502624567307", "21033648 29 14764075523658519065", "21279426 13 18261100839181942653", "21285901 2 17531515590033463837", "21478907 32 18410012092266828621", "22033318 11 17982208636976567561", "22224240 67 17983567783234789008", "22620623 9 16951115158940187973", "22950370 63 18338242569921612267", "235170 7 15502380010761972507", "23559900 14 18337945701750795573", "239999 70 17916034644831733132", "25222932 49 18054510472080946463", "2838139 119 8069153646105499178", "3004659 81 18259704505820732039", "3117164 225 18200602393522864777", "314194 84 18338239383462177587", "3421961 26 18412542132556090304", "345986 75 17917717907028871745", "44062 13 18116428151102193181", "46194498 28 17313947553544424197", "5104073 3 18201727258384228473", "556388 4 18408603660451905974", "56633871 153 18125167026485908675", "57359948 33 17677038127423419341", "6823239 73 17631191743719351918", "7808743 9 9582073962107502318", "7970288 3 18265614273599612238", "88748 71 18336549326405029415", "960060 61 17894636967248898847", "9709674 26 18263928898741657819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44619, 10, -2 }, { 1229, 10, -2 }, { 432, 10, -2 }, { 103, 10, -2 }, { 1647, 10, -2 }, { 11, 10, -2 }, { -7, 10, -2 }, { -1197, 10, -2 }, { -51, 10, -2 }, { -391, 10, -2 }, { 13, 10, -2 }, { -101, 10, -2 }, { -18, 10, -2 }, { -54, 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 { 970835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 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, 140, 164, 33, 151, 52, 158, 57, 103, 118, 109, 10, 83, 113, 169, 171, 130, 152, 68, 141, 165, 117, 168, 65, 122, 59, 134, 132, 138, 148, 16, 62, 67, 80, 161, 11, 40, 111, 82, 23, 172, 71, 90, 45, 128, 139, 105, 145, 154, 48, 119, 58, 94, 116, 147, 28, 47, 32, 96, 79, 63, 101, 34, 153, 133, 124, 54, 66, 110, 30, 5, 155, 160, 19, 78, 159, 61, 84, 174, 127, 15, 162, 77, 146, 115, 6, 4, 37, 88, 126, 156, 157, 13, 99, 129, 69, 24, 73, 125, 60, 89, 137, 8, 12, 20, 170, 121, 136, 14, 163, 131, 50, 31, 123, 97, 102, 42, 35, 44, 25, 55, 144, 17, 81, 173, 53, 22, 167, 86, 91, 108, 7, 2, 107, 85, 29, 74, 64, 39, 72, 106, 27, 21, 120, 38, 9, 41, 166, 3, 43, 100, 18, 46, 95, 150, 92, 70, 143, 98, 93, 104, 135, 49, 142, 36, 26, 56, 87, 112, 51, 75, 149, 114, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.29", "10 -0.88", "11 -0.01", "12 -0.07", "13 -0.15", "14 0.35", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.81", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "5 -0.21", "6 -0.28", "7 -0.57", "8 0.58", "9 -0.71" } }, { 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 { "9", "1 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 6 21 22 23 24 rings", "5 8 9 12 13 14 rings", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 24, 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 3 } } }