PC-Compounds ::= { { id { id cid 54714058 }, 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, 52, 53, 54 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 49, 11, 17, 6, 9, 11, 17, 21, 46, 7, 29, 30, 8, 31, 32, 13, 33, 34, 10, 15, 14, 16, 12, 14, 17, 18, 35, 36, 19, 37, 20, 38, 39, 40, 41, 20, 42, 45, 22, 43, 44, 23, 47, 48, 24, 25, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 13547, 10, -4 }, { -2585, 10, -4 }, { -13422, 10, -4 }, { 19469, 10, -4 }, { -14607, 10, -4 }, { 21927, 10, -4 }, { 22011, 10, -4 }, { 8614, 10, -4 }, { 3012, 10, -3 }, { 27825, 10, -4 }, { 6801, 10, -4 }, { 4568, 10, -4 }, { 8569, 10, -4 }, { 14533, 10, -4 }, { 42872, 10, -4 }, { 38341, 10, -4 }, { -8739, 10, -4 }, { -4624, 10, -4 }, { 53178, 10, -4 }, { 50915, 10, -4 }, { -27648, 10, -4 }, { -37571, 10, -4 }, { -40053, 10, -4 }, { -32096, 10, -4 }, { -50304, 10, -4 }, { -34392, 10, -4 }, { -52602, 10, -4 }, { -44646, 10, -4 }, { 31239, 10, -4 }, { 1409, 10, -3 }, { 29989, 10, -4 }, { 24001, 10, -4 }, { 512, 10, -4 }, { 6535, 10, -4 }, { 16716, 10, -4 }, { 10341, 10, -4 }, { 45354, 10, -4 }, { 36946, 10, -4 }, { -1293, 10, -3 }, { -6643, 10, -4 }, { -4355, 10, -4 }, { 62963, 10, -4 }, { -26218, 10, -4 }, { -31526, 10, -4 }, { 58903, 10, -4 }, { -9659, 10, -4 }, { -33924, 10, -4 }, { -47074, 10, -4 }, { 46, 10, -2 }, { -24075, 10, -4 }, { -56554, 10, -4 }, { -28192, 10, -4 }, { -60579, 10, -4 }, { -46429, 10, -4 } }, y { { -31572, 10, -4 }, { 58, 10, -2 }, { -21826, 10, -4 }, { 6117, 10, -4 }, { -21788, 10, -4 }, { 19235, 10, -4 }, { 30254, 10, -4 }, { 31063, 10, -4 }, { -432, 10, -4 }, { -13014, 10, -4 }, { 408, 10, -4 }, { -13061, 10, -4 }, { 42363, 10, -4 }, { -19268, 10, -4 }, { 5416, 10, -4 }, { -19444, 10, -4 }, { -19348, 10, -4 }, { 42987, 10, -4 }, { -1089, 10, -4 }, { -13523, 10, -4 }, { -2787, 10, -3 }, { -18849, 10, -4 }, { -5811, 10, -4 }, { 5305, 10, -4 }, { -4877, 10, -4 }, { 17358, 10, -4 }, { 7174, 10, -4 }, { 18292, 10, -4 }, { 19048, 10, -4 }, { 21442, 10, -4 }, { 28871, 10, -4 }, { 39817, 10, -4 }, { 32662, 10, -4 }, { 2166, 10, -3 }, { 40882, 10, -4 }, { 51963, 10, -4 }, { 15019, 10, -4 }, { -29198, 10, -4 }, { 45004, 10, -4 }, { 33571, 10, -4 }, { 51, 10, -1 }, { 356, 10, -3 }, { -37097, 10, -4 }, { -30652, 10, -4 }, { -18637, 10, -4 }, { -19389, 10, -4 }, { -16724, 10, -4 }, { -24177, 10, -4 }, { -3509, 10, -3 }, { 4726, 10, -4 }, { -13475, 10, -4 }, { 26005, 10, -4 }, { 7901, 10, -4 }, { 27673, 10, -4 } }, z { { 736, 10, -3 }, { -17523, 10, -4 }, { -17685, 10, -4 }, { -10369, 10, -4 }, { 5604, 10, -4 }, { -1634, 10, -3 }, { -5812, 10, -4 }, { 1504, 10, -4 }, { -3453, 10, -4 }, { 2327, 10, -4 }, { -11614, 10, -4 }, { -5385, 10, -4 }, { 11795, 10, -4 }, { 1193, 10, -4 }, { -228, 10, -3 }, { 9144, 10, -4 }, { -6642, 10, -4 }, { 19327, 10, -4 }, { 4507, 10, -4 }, { 10224, 10, -4 }, { 6994, 10, -4 }, { 14291, 10, -4 }, { 711, 10, -3 }, { 9883, 10, -4 }, { -2301, 10, -4 }, { 3246, 10, -4 }, { -8939, 10, -4 }, { -6166, 10, -4 }, { -2211, 10, -3 }, { -23689, 10, -4 }, { 1543, 10, -4 }, { -10804, 10, -4 }, { -5713, 10, -4 }, { 6732, 10, -4 }, { 18979, 10, -4 }, { 681, 10, -3 }, { -6674, 10, -4 }, { 1375, 10, -3 }, { 12492, 10, -4 }, { 24532, 10, -4 }, { 26777, 10, -4 }, { 5274, 10, -4 }, { 1272, 10, -3 }, { -2868, 10, -4 }, { 1551, 10, -3 }, { 14149, 10, -4 }, { 24427, 10, -4 }, { 15599, 10, -4 }, { 5965, 10, -4 }, { 17193, 10, -4 }, { -4563, 10, -4 }, { 5387, 10, -4 }, { -16272, 10, -4 }, { -11339, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DECA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 654496, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40621, 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 { "10006869 2 18122046616607200098", "10675989 125 17037529974204118973", "1100329 8 18411416245803519124", "11456790 92 18334581201356254217", "11513181 2 17700133192670339582", "12633257 1 18337967718196071873", "12788726 201 18341908368060301692", "13140716 1 18410285930970736180", "13583140 156 18336269067136191755", "14466204 15 18408601470160893098", "14790565 3 17898023566764306084", "14955137 171 18411706487014228894", "15238133 3 18187091607071668942", "15475509 84 18408610253153027952", "1601671 61 18334580135787619758", "17974551 9 18042132105660951675", "17980427 23 18201441337936978689", "18336668 15 18333168375436508580", "20715895 44 18044936767183194325", "20739085 24 17604152639889801022", "21033648 29 17774428417430377835", "22889206 1 18265032795826261144", "23559900 14 18187642565961949573", "345986 75 18043230367727330762", "3680242 22 18338251366457941609", "392239 28 18270115704336550888", "653340 110 17981885237985446040", "9896288 288 17840020742228107992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54866, 10, -2 }, { 1031, 10, -2 }, { 47, 10, -1 }, { 149, 10, -2 }, { 29, 10, -1 }, { 444, 10, -2 }, { 8, 10, -2 }, { -208, 10, -2 }, { -125, 10, -2 }, { -35, 10, -2 }, { -209, 10, -2 }, { 2, 10, -1 }, { 53, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1164959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 4, 27, 42, 90, 95, 66, 75, 32, 68, 96, 79, 76, 21, 72, 23, 39, 93, 34, 73, 64, 35, 2, 29, 60, 50, 5, 63, 6, 28, 19, 71, 70, 88, 43, 65, 26, 84, 67, 92, 9, 55, 48, 31, 98, 45, 83, 81, 62, 25, 7, 54, 10, 80, 47, 51, 89, 22, 57, 24, 44, 61, 33, 20, 16, 13, 53, 87, 15, 94, 86, 12, 59, 40, 74, 18, 17, 78, 8, 56, 52, 3, 37, 91, 41, 11, 38, 49, 14, 82, 58, 46, 97, 77, 69, 30, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.53", "10 0.03", "11 0.62", "12 0.03", "14 0.05", "15 -0.15", "16 -0.15", "17 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "37 0.15", "38 0.15", "4 -0.48", "42 0.15", "45 0.15", "46 0.37", "49 0.45", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.3", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 23 24 25 26 27 28 rings", "6 4 9 10 11 12 14 rings", "6 9 10 15 16 19 20 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 7 } } }