PC-Compounds ::= { { id { id cid 17968055 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 8, 9, 21, 6, 7, 10, 16, 22, 23, 25, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 11, 12, 14, 37, 15, 38, 14, 15, 16, 39, 40, 18, 18, 19, 20, 41, 21, 42, 43, 22, 44, 23, 45, 24, 26, 46, 27, 28, 27, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -8183, 10, -3 }, { 33756, 10, -4 }, { -55367, 10, -4 }, { -432, 10, -3 }, { 55295, 10, -4 }, { -63124, 10, -4 }, { -63342, 10, -4 }, { -73738, 10, -4 }, { -7395, 10, -3 }, { -42719, 10, -4 }, { -40014, 10, -4 }, { -32808, 10, -4 }, { -17485, 10, -4 }, { -27396, 10, -4 }, { -20192, 10, -4 }, { -4404, 10, -4 }, { 19209, 10, -4 }, { 6965, 10, -4 }, { 31761, 10, -4 }, { 19701, 10, -4 }, { 38388, 10, -4 }, { 7763, 10, -4 }, { 50797, 10, -4 }, { 56979, 10, -4 }, { 66537, 10, -4 }, { 68521, 10, -4 }, { 73457, 10, -4 }, { 71559, 10, -4 }, { -67937, 10, -4 }, { -56822, 10, -4 }, { -57068, 10, -4 }, { -68264, 10, -4 }, { -692, 10, -2 }, { -80284, 10, -4 }, { -69413, 10, -4 }, { -80647, 10, -4 }, { -47531, 10, -4 }, { -34684, 10, -4 }, { -2547, 10, -3 }, { -12614, 10, -4 }, { 6411, 10, -4 }, { 29604, 10, -4 }, { 3897, 10, -3 }, { 29077, 10, -4 }, { 7605, 10, -4 }, { 53137, 10, -4 }, { 73662, 10, -4 }, { 82453, 10, -4 }, { 71791, 10, -4 }, { 65085, 10, -4 }, { 81639, 10, -4 } }, y { { 17158, 10, -4 }, { -3407, 10, -4 }, { 7702, 10, -4 }, { -29503, 10, -4 }, { 7356, 10, -4 }, { 7575, 10, -4 }, { 7887, 10, -4 }, { 18509, 10, -4 }, { 18802, 10, -4 }, { 1729, 10, -4 }, { -8929, 10, -4 }, { 6441, 10, -4 }, { -10166, 10, -4 }, { -14876, 10, -4 }, { 494, 10, -4 }, { -16345, 10, -4 }, { -15591, 10, -4 }, { -9004, 10, -4 }, { -8174, 10, -4 }, { -29125, 10, -4 }, { -1933, 10, -4 }, { -35566, 10, -4 }, { 6183, 10, -4 }, { 1194, 10, -3 }, { 14662, 10, -4 }, { 1938, 10, -3 }, { 20816, 10, -4 }, { 15982, 10, -4 }, { -2233, 10, -4 }, { 913, 10, -3 }, { 9814, 10, -4 }, { -1836, 10, -4 }, { 28492, 10, -4 }, { 17699, 10, -4 }, { 28788, 10, -4 }, { 18221, 10, -4 }, { -12937, 10, -4 }, { 14815, 10, -4 }, { -23171, 10, -4 }, { 4299, 10, -4 }, { 1558, 10, -4 }, { -2, 10, -2 }, { -14954, 10, -4 }, { -34572, 10, -4 }, { -46118, 10, -4 }, { 10821, 10, -4 }, { 2405, 10, -3 }, { 26594, 10, -4 }, { 26511, 10, -4 }, { 10626, 10, -4 }, { 11798, 10, -4 } }, z { { -179, 10, -4 }, { 17263, 10, -4 }, { -551, 10, -4 }, { 2676, 10, -4 }, { -8468, 10, -4 }, { 11927, 10, -4 }, { -12862, 10, -4 }, { 11502, 10, -4 }, { -11963, 10, -4 }, { -523, 10, -4 }, { -9105, 10, -4 }, { 8087, 10, -4 }, { -467, 10, -4 }, { -9077, 10, -4 }, { 8115, 10, -4 }, { -426, 10, -4 }, { -3174, 10, -4 }, { -3399, 10, -4 }, { -6287, 10, -4 }, { -27, 10, -4 }, { 5973, 10, -4 }, { 2797, 10, -4 }, { 4227, 10, -4 }, { 1521, 10, -3 }, { -10203, 10, -4 }, { 13024, 10, -4 }, { 104, 10, -4 }, { -24196, 10, -4 }, { 12928, 10, -4 }, { 20751, 10, -4 }, { -21644, 10, -4 }, { -14118, 10, -4 }, { 11662, 10, -4 }, { 20238, 10, -4 }, { -11947, 10, -4 }, { -20602, 10, -4 }, { -15846, 10, -4 }, { 14759, 10, -4 }, { -15842, 10, -4 }, { 14925, 10, -4 }, { -5866, 10, -4 }, { -13507, 10, -4 }, { -11022, 10, -4 }, { 263, 10, -4 }, { 5317, 10, -4 }, { 25291, 10, -4 }, { 21372, 10, -4 }, { -1726, 10, -4 }, { -2718, 10, -3 }, { -31218, 10, -4 }, { -25034, 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 "01122BB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926274, 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 { 45674, 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 17821731632940502517", "10554248 39 18198889349415542238", "10622 236 12678089738854678100", "10906281 52 18333455352002431806", "10939801 23 17531253902430509436", "10981352 41 10881405357036971740", "11273773 42 17917716777653036705", "11297750 10 17317879158250187566", "11475781 23 17917428774694949968", "11823591 26 18410849975824573386", "1200032 147 18335424556322512682", "12342043 65 13408169862350299592", "12838862 33 18341034277147595184", "13383668 362 12397453813220766245", "13673619 4 11024106547120919219", "13685833 64 8790881891159044694", "14294032 229 18336270153578619775", "14347332 77 11383569879737942418", "14428016 204 18186803582322521005", "14565420 104 18186800249243809346", "14617042 71 18341054022135784169", "14931854 50 17632861914545442088", "15064981 194 17986684851158805601", "15183329 4 16343713127392304814", "15188451 53 12107787415180787495", "15198563 99 17482259818588975774", "15510800 12 8574432079397339496", "15685185 35 18341050825756767961", "1577012 14 18409442609583591630", "16994733 274 18334289856143705457", "17134984 74 13110962037887348476", "1768 4 18412552020320223705", "18393751 57 17748825215741653051", "190975 80 11169912806040167742", "19427546 20 18200586016992023567", "20105231 36 14189568664449179261", "2026 5 9223237338692845313", "20554085 129 18412265047415842270", "21033648 29 17604429567086865149", "21298829 104 18412545401280066237", "21585481 104 16128107666902514976", "21585481 151 12179841667418142200", "21585482 111 18266180535215567765", "21585482 310 9511174196583967025", "22864921 267 14924214955052734160", "23576562 1 17202465866829921509", "23729398 52 18052548677292491190", "24771293 8 18259984873444980005", "249057 25 17417253100313778578", "25269216 80 16773501254029408997", "270888 7 18411696603972584362", "312425 54 14851889183552138816", "3411729 13 18260263023816790698", "3504750 166 12035447238697504891", "3627633 1 17689156033709957002", "3918712 181 18342733057584385384", "3986486 107 17489318486113327828", "4073 2 18335141982314618139", "4169191 19 18408604726379664733", "42767 28 17060617819378114282", "439807 62 12031790266495803285", "4403749 210 18259987081459460267", "465052 167 8502366762997053483", "5104073 3 12830076364922419109", "5385378 56 18335137566771505650", "54039377 194 9295296058269992552", "543368 44 18273211985605532137", "54583773 228 18341324566646657711", "5470011 282 13614234914777875168", "5718773 13 9367349231979242988", "5758199 1 18412263935050837595", "59682541 52 16558758888792039502", "6327066 14 18411698824702674638", "6438161 24 11312054322987919972", "6697151 62 17105908653986021951", "6712543 237 15574434315054996897", "6898599 12 17845646079337702991", "7970288 3 9799696995568085716", "9961470 85 18055065729653663976", "9962374 69 10954039107820660833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 2455, 10, -2 }, { 302, 10, -2 }, { 149, 10, -2 }, { 662, 10, -2 }, { 225, 10, -2 }, { -28, 10, -2 }, { -2757, 10, -2 }, { -273, 10, -2 }, { -102, 10, -2 }, { 7, 10, -2 }, { -144, 10, -2 }, { -8, 10, -1 }, { -61, 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 { 1194092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 93, 77, 51, 81, 9, 105, 79, 30, 110, 35, 55, 84, 49, 58, 97, 69, 25, 56, 90, 43, 22, 6, 65, 100, 106, 31, 75, 94, 39, 41, 104, 7, 103, 108, 44, 54, 111, 36, 73, 47, 57, 74, 15, 48, 71, 96, 70, 26, 82, 91, 95, 28, 86, 10, 29, 52, 42, 72, 102, 85, 27, 46, 24, 21, 38, 53, 50, 78, 40, 12, 80, 18, 89, 83, 107, 33, 66, 101, 92, 8, 11, 14, 109, 63, 64, 62, 68, 34, 32, 5, 23, 19, 45, 61, 88, 87, 17, 59, 16, 99, 4, 67, 76, 3, 98, 37, 2, 13, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.56", "10 0.1", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 0.31", "17 -0.14", "18 -0.15", "19 0.2", "2 -0.57", "20 -0.15", "21 0.42", "22 0.16", "23 0.4", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { 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 { 62, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "6 1 3 6 7 8 9 rings", "6 10 11 12 13 14 15 rings", "6 4 16 17 18 20 22 rings", "6 5 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 } } }