PC-Compounds ::= { { id { id cid 58449199 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 13, 10, 19, 20, 15, 22, 38, 12, 20, 11, 23, 24, 27, 24, 44, 45, 9, 13, 28, 29, 14, 17, 16, 18, 14, 15, 13, 16, 32, 30, 31, 33, 23, 34, 21, 35, 21, 36, 37, 39, 24, 25, 40, 26, 41, 27, 42, 43 }, order { double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -15484, 10, -4 }, { -57923, 10, -4 }, { 36761, 10, -4 }, { -39966, 10, -4 }, { 24139, 10, -4 }, { 59749, 10, -4 }, { 39329, 10, -4 }, { -14978, 10, -4 }, { -1276, 10, -4 }, { -52331, 10, -4 }, { 22419, 10, -4 }, { -34224, 10, -4 }, { -21062, 10, -4 }, { 10054, 10, -4 }, { 34794, 10, -4 }, { -39644, 10, -4 }, { 87, 10, -4 }, { -61074, 10, -4 }, { -70124, 10, -4 }, { -51628, 10, -4 }, { -72325, 10, -4 }, { 47658, 10, -4 }, { 12897, 10, -4 }, { 49264, 10, -4 }, { 57445, 10, -4 }, { 68383, 10, -4 }, { 69061, 10, -4 }, { -14309, 10, -4 }, { -21673, 10, -4 }, { 34037, 10, -4 }, { 43341, 10, -4 }, { 9219, 10, -4 }, { -34855, 10, -4 }, { -8535, 10, -4 }, { -59569, 10, -4 }, { -76197, 10, -4 }, { -56754, 10, -4 }, { 29526, 10, -4 }, { -81101, 10, -4 }, { 14502, 10, -4 }, { 56963, 10, -4 }, { 76133, 10, -4 }, { 77387, 10, -4 }, { 34749, 10, -4 }, { 40761, 10, -4 } }, y { { -2932, 10, -4 }, { 7836, 10, -4 }, { -455, 10, -4 }, { -6423, 10, -4 }, { -30405, 10, -4 }, { 28094, 10, -4 }, { 23364, 10, -4 }, { -1722, 10, -3 }, { -21838, 10, -4 }, { 1273, 10, -3 }, { -19809, 10, -4 }, { -1613, 10, -4 }, { -6891, 10, -4 }, { -15172, 10, -4 }, { -12896, 10, -4 }, { 7538, 10, -4 }, { -32782, 10, -4 }, { 21883, 10, -4 }, { 13752, 10, -4 }, { -1665, 10, -4 }, { 22523, 10, -4 }, { 7852, 10, -4 }, { -36631, 10, -4 }, { 19718, 10, -4 }, { 4358, 10, -4 }, { 12718, 10, -4 }, { 24366, 10, -4 }, { -12963, 10, -4 }, { -25896, 10, -4 }, { -11135, 10, -4 }, { -19578, 10, -4 }, { -6594, 10, -4 }, { 11109, 10, -4 }, { -38196, 10, -4 }, { 27489, 10, -4 }, { 11275, 10, -4 }, { -5091, 10, -4 }, { 2659, 10, -4 }, { 28712, 10, -4 }, { -45101, 10, -4 }, { -4743, 10, -4 }, { 10203, 10, -4 }, { 31227, 10, -4 }, { 15989, 10, -4 }, { 32174, 10, -4 } }, z { { -13953, 10, -4 }, { 6823, 10, -4 }, { -719, 10, -4 }, { 11621, 10, -4 }, { -6486, 10, -4 }, { -4105, 10, -4 }, { -15169, 10, -4 }, { 5638, 10, -4 }, { 1394, 10, -4 }, { -4758, 10, -4 }, { 1733, 10, -4 }, { 31, 10, -4 }, { -3691, 10, -4 }, { 5927, 10, -4 }, { 6397, 10, -4 }, { -8209, 10, -4 }, { -7076, 10, -4 }, { -10184, 10, -4 }, { 8853, 10, -4 }, { 14811, 10, -4 }, { -1564, 10, -4 }, { 1239, 10, -4 }, { -10687, 10, -4 }, { -5735, 10, -4 }, { 10478, 10, -4 }, { 12434, 10, -4 }, { 4961, 10, -4 }, { 15728, 10, -4 }, { 6161, 10, -4 }, { 17202, 10, -4 }, { 4747, 10, -4 }, { 12527, 10, -4 }, { -17258, 10, -4 }, { -10815, 10, -4 }, { -19307, 10, -4 }, { 17455, 10, -4 }, { 23944, 10, -4 }, { -7096, 10, -4 }, { -2809, 10, -4 }, { -17277, 10, -4 }, { 16377, 10, -4 }, { 19583, 10, -4 }, { 6113, 10, -4 }, { -20376, 10, -4 }, { -19964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037BDD2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830954, 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 { 6101, 10, -2 } }, { 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 17967254200063146873", "10673678 19 18342741801493727546", "10939801 23 17969226797360724172", "11823591 26 18273207608295691066", "12107183 9 18335687344608850242", "12422481 6 17821727251836510324", "12975358 362 18189916244265908473", "13911852 28 8790885185567980159", "14117953 113 18411139117792771820", "14123256 34 8358261457888807072", "14251764 75 18410574032950102816", "14294032 229 18200032996090535942", "14565420 104 18187925045217404355", "14747282 540 18333734611536583492", "15183329 4 15195571186339862897", "15519825 34 15936700375488010025", "155225 6 18335426819718036508", "15803439 3 16415201221614815134", "17134984 74 12679458690786766548", "17810953 82 18408042914365119580", "19302320 297 18187367649189628068", "1979834 28 18260275118058957532", "2026 5 8935000365592764529", "20691028 202 18268706289707801440", "20715895 44 18411698799191288232", "21033648 29 18113626667998992531", "21033650 10 14620524393859758099", "21298829 104 18412824689907452560", "21365058 113 17482004340806526126", "22849339 104 15266761309381000351", "229767 8 11676528104392416592", "23516275 100 18261948553409567533", "23522609 53 17130718176351759953", "23559900 14 17388838379048264127", "25269216 80 16486396811611313845", "270888 7 18412823612123212810", "2748736 6 18412256250953795360", "2838139 119 18338509854716741094", "312425 54 16515401867515581858", "3411729 13 18334857186372885619", "34797466 226 18270684135353868367", "397830 11 18260842488272574867", "474113 269 11602823528066507849", "5219985 13 18411699915508700158", "5364581 5 17895767304458559073", "5718773 13 9079118860307316400", "5874358 3 13985240968108832969", "59682541 52 16702030742827782166", "6034566 193 18343862234471672887", "6327066 14 18341047501704684062", "636775 8 8285935613991453768", "6608658 132 17060341782410327321", "6712543 237 16153701016484330041", "7970288 3 8718557103348989504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51989, 10, -2 }, { 2094, 10, -2 }, { 394, 10, -2 }, { 123, 10, -2 }, { 468, 10, -2 }, { 202, 10, -2 }, { 1, 10, -2 }, { -2499, 10, -2 }, { 407, 10, -2 }, { -372, 10, -2 }, { -131, 10, -2 }, { 24, 10, -2 }, { -12, 10, -2 }, { 62, 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 { 1147311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 30, 62, 104, 102, 15, 69, 95, 56, 45, 11, 85, 103, 80, 58, 44, 21, 90, 99, 105, 6, 68, 57, 97, 75, 73, 22, 33, 40, 66, 39, 2, 61, 7, 42, 87, 16, 38, 4, 79, 41, 76, 83, 5, 34, 35, 60, 28, 49, 78, 17, 10, 96, 63, 92, 36, 98, 94, 54, 71, 67, 3, 77, 48, 88, 24, 19, 53, 20, 52, 82, 14, 31, 101, 8, 47, 74, 37, 50, 93, 64, 23, 86, 9, 32, 13, 25, 81, 27, 26, 51, 59, 55, 43, 65, 84, 18, 12, 100, 46, 91, 29, 70, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.2", "11 0.17", "12 0.19", "13 0.49", "14 -0.15", "15 0.51", "16 -0.11", "17 -0.15", "18 -0.15", "19 -0.3", "2 0.29", "20 0.4", "21 -0.15", "22 0.1", "23 0.16", "24 0.41", "25 -0.15", "26 -0.15", "27 0.16", "3 -0.87", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.06", "38 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.2", "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 { 6, 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 { "12", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 2 4 20 cation", "5 2 10 18 19 21 rings", "6 2 4 10 12 16 20 rings", "6 5 9 11 14 17 23 rings", "6 6 22 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 6 } } }