PC-Compounds ::= { { id { id cid 56642893 }, 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 }, element { s, o, o, o, 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, c, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 18, 12, 16, 26, 6, 11, 15, 12, 13, 10, 16, 17, 9, 17, 24, 44, 11, 12, 14, 19, 20, 31, 32, 33, 34, 35, 36, 18, 37, 38, 21, 39, 22, 40, 23, 41, 23, 42, 43, 25, 45, 26, 27, 28, 29, 46, 30, 47, 30, 48, 49 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 9, right 17, rtop 7, rbottom 1, parity opposite, type planar }, planar { left 24, ltop 9, lbottom 45, right 25, rtop 26, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { 17211, 10, -4 }, { -12867, 10, -4 }, { -19945, 10, -4 }, { 4125, 10, -3 }, { -34922, 10, -4 }, { -30505, 10, -4 }, { -6815, 10, -4 }, { 10838, 10, -4 }, { 24311, 10, -4 }, { -16906, 10, -4 }, { -2607, 10, -3 }, { -19698, 10, -4 }, { -34341, 10, -4 }, { -27659, 10, -4 }, { -49283, 10, -4 }, { -9021, 10, -4 }, { 6483, 10, -4 }, { 3778, 10, -4 }, { -31844, 10, -4 }, { -40615, 10, -4 }, { -35622, 10, -4 }, { -44392, 10, -4 }, { -41896, 10, -4 }, { 3073, 10, -3 }, { 43863, 10, -4 }, { 48703, 10, -4 }, { 53558, 10, -4 }, { 6344, 10, -3 }, { 66659, 10, -4 }, { 71578, 10, -4 }, { -28715, 10, -4 }, { -19016, 10, -4 }, { -36551, 10, -4 }, { -55256, 10, -4 }, { -52791, 10, -4 }, { -51498, 10, -4 }, { 3564, 10, -4 }, { 4918, 10, -4 }, { -27256, 10, -4 }, { -42386, 10, -4 }, { -33738, 10, -4 }, { -49199, 10, -4 }, { -44833, 10, -4 }, { 29836, 10, -4 }, { 23755, 10, -4 }, { 50354, 10, -4 }, { 67294, 10, -4 }, { 73907, 10, -4 }, { 82308, 10, -4 } }, y { { 32648, 10, -4 }, { -781, 10, -4 }, { 42661, 10, -4 }, { -30623, 10, -4 }, { 4738, 10, -4 }, { -3525, 10, -4 }, { 23565, 10, -4 }, { 774, 10, -3 }, { 6658, 10, -4 }, { 15052, 10, -4 }, { 15496, 10, -4 }, { 2776, 10, -4 }, { -17097, 10, -4 }, { 2602, 10, -3 }, { 6717, 10, -4 }, { 37064, 10, -4 }, { 19596, 10, -4 }, { 44513, 10, -4 }, { -23869, 10, -4 }, { -23684, 10, -4 }, { -37228, 10, -4 }, { -37041, 10, -4 }, { -43814, 10, -4 }, { -5053, 10, -4 }, { -7443, 10, -4 }, { -21321, 10, -4 }, { 2813, 10, -4 }, { -23389, 10, -4 }, { 33, 10, -4 }, { -13223, 10, -4 }, { 21414, 10, -4 }, { 32712, 10, -4 }, { 32095, 10, -4 }, { -209, 10, -3 }, { 14858, 10, -4 }, { 9371, 10, -4 }, { 48411, 10, -4 }, { 52681, 10, -4 }, { -19021, 10, -4 }, { -18898, 10, -4 }, { -42487, 10, -4 }, { -422, 10, -2 }, { -54217, 10, -4 }, { 14798, 10, -4 }, { -13001, 10, -4 }, { 12928, 10, -4 }, { -33292, 10, -4 }, { 7718, 10, -4 }, { -14764, 10, -4 } }, z { { -6027, 10, -4 }, { -16396, 10, -4 }, { -5594, 10, -4 }, { 7628, 10, -4 }, { 9881, 10, -4 }, { -636, 10, -4 }, { -1917, 10, -4 }, { 595, 10, -4 }, { -189, 10, -4 }, { 966, 10, -4 }, { 10717, 10, -4 }, { -6931, 10, -4 }, { -2017, 10, -4 }, { 21167, 10, -4 }, { 11585, 10, -4 }, { -5066, 10, -4 }, { -1978, 10, -4 }, { -7896, 10, -4 }, { -13953, 10, -4 }, { 8557, 10, -4 }, { -15315, 10, -4 }, { 7196, 10, -4 }, { -4741, 10, -4 }, { 2183, 10, -4 }, { 174, 10, -3 }, { 4763, 10, -4 }, { -1537, 10, -4 }, { 4117, 10, -4 }, { -1885, 10, -4 }, { 984, 10, -4 }, { 31046, 10, -4 }, { 21655, 10, -4 }, { 19217, 10, -4 }, { 9111, 10, -4 }, { 5135, 10, -4 }, { 21976, 10, -4 }, { -18102, 10, -4 }, { -726, 10, -4 }, { -22505, 10, -4 }, { 18143, 10, -4 }, { -2463, 10, -3 }, { 15457, 10, -4 }, { -5799, 10, -4 }, { -2618, 10, -4 }, { 4677, 10, -4 }, { -3768, 10, -4 }, { 6246, 10, -4 }, { -4341, 10, -4 }, { 523, 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 "03604D4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1123447, 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 { 40598, 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 { "10319688 45 18410854322299964760", "10462674 125 16263987681060297646", "10483366 6 18193816195166624837", "10622 236 18056469793407036727", "11014199 57 18410574028264641474", "11069576 57 17691112056600111815", "11315621 246 18339371751943144534", "11409948 35 17832986423696885867", "11552529 35 18272367534351962312", "117089 54 18121225538946164587", "12107183 9 18340218461864300139", "12633257 1 15625661746750314427", "13009979 54 18200885096343114081", "14429380 30 18335984272207958890", "14659021 117 18261106374972768320", "14844126 61 18190180083568162960", "14950920 106 17274545428839286986", "15219462 58 14977468761862566671", "15250474 111 18044362843599005010", "15361156 5 18188792556461694030", "15803439 3 17319825310899964293", "16110190 28 18342182141695933314", "17492 89 18122063371606989619", "17686467 74 18340481279735419392", "17780758 139 18273495667230264051", "19246450 95 18196391238445441745", "19301676 85 18264759983419635199", "20775530 9 18265603450228733387", "21033648 29 14259420667762647227", "21796203 349 17904517268793712187", "229767 44 18269567039781680369", "23559900 14 18267011942246550825", "3504750 166 17972864883989396458", "4409770 3 18189892016238860581", "44880168 125 17346322583657912638", "4616759 239 17916008081044057530", "484985 159 18262789658238872837", "5309563 4 18337950207329868182", "5486654 36 18335989769744817027", "56633871 153 18411706478281557803", "6058803 2 18053120685642591393", "613672 6 18121469570354939314", "6431902 208 18335700580949288050", "7970288 3 18408884070598746898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57872, 10, -2 }, { 1461, 10, -2 }, { 63, 10, -1 }, { 125, 10, -2 }, { 2518, 10, -2 }, { 144, 10, -2 }, { 1, 10, -1 }, { -1697, 10, -2 }, { 252, 10, -2 }, { -563, 10, -2 }, { -117, 10, -2 }, { -152, 10, -2 }, { 8, 10, -2 }, { -248, 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 { 1248459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 77, 87, 70, 25, 75, 55, 60, 82, 24, 78, 58, 79, 39, 94, 41, 83, 63, 90, 46, 66, 92, 14, 80, 74, 32, 72, 44, 13, 69, 64, 86, 33, 4, 28, 37, 21, 22, 7, 65, 12, 18, 84, 35, 91, 96, 93, 68, 88, 54, 56, 52, 76, 89, 36, 42, 38, 10, 2, 26, 31, 61, 30, 43, 15, 47, 20, 95, 50, 49, 29, 34, 16, 9, 62, 53, 73, 85, 45, 57, 67, 11, 27, 3, 5, 40, 6, 51, 8, 19, 23, 71, 81, 48, 59 } } } } }, 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 -0.37", "10 0.12", "11 -0.04", "12 0.62", "13 0.12", "14 0.14", "15 0.37", "16 0.57", "17 0.65", "18 0.29", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.05", "25 0.01", "26 0.54", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.49", "6 -0.16", "7 -0.23", "8 -0.49", "9 -0.46" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 donor", "5 1 7 16 17 18 rings", "5 5 6 10 11 12 rings", "6 13 19 20 21 22 23 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }