PC-Compounds ::= { { id { id cid 60348877 }, 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 }, element { f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 30 }, aid2 { 26, 15, 20, 10, 10, 11, 12, 15, 13, 14, 16, 17, 20, 24, 24, 25, 29, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 18, 19, 39, 40, 22, 41, 23, 42, 21, 25, 27, 26, 44, 26, 45, 43, 28, 29, 46, 30, 47, 30, 48 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 91483, 10, -4 }, { -5387, 10, -4 }, { -16946, 10, -4 }, { -75019, 10, -4 }, { -54956, 10, -4 }, { 13755, 10, -4 }, { 40679, 10, -4 }, { -20462, 10, -4 }, { -42585, 10, -4 }, { -62757, 10, -4 }, { 21517, 10, -4 }, { 20682, 10, -4 }, { 31748, 10, -4 }, { 35891, 10, -4 }, { 459, 10, -4 }, { 53492, 10, -4 }, { -6875, 10, -4 }, { 63841, 10, -4 }, { 5598, 10, -3 }, { -24496, 10, -4 }, { -38907, 10, -4 }, { 76676, 10, -4 }, { 68815, 10, -4 }, { -2996, 10, -3 }, { -47337, 10, -4 }, { 79163, 10, -4 }, { -43958, 10, -4 }, { -60953, 10, -4 }, { -57548, 10, -4 }, { -66037, 10, -4 }, { 14825, 10, -4 }, { 26553, 10, -4 }, { 17405, 10, -4 }, { 17676, 10, -4 }, { 2657, 10, -3 }, { 37415, 10, -4 }, { 38888, 10, -4 }, { 40245, 10, -4 }, { -3389, 10, -4 }, { -5684, 10, -4 }, { 62273, 10, -4 }, { 4811, 10, -3 }, { -25811, 10, -4 }, { 84745, 10, -4 }, { 70752, 10, -4 }, { -37209, 10, -4 }, { -67701, 10, -4 }, { -7668, 10, -3 } }, y { { 18641, 10, -4 }, { -17357, 10, -4 }, { 6124, 10, -4 }, { 29069, 10, -4 }, { 37041, 10, -4 }, { -12853, 10, -4 }, { -2462, 10, -4 }, { -16905, 10, -4 }, { -25169, 10, -4 }, { 27401, 10, -4 }, { -8975, 10, -4 }, { -12192, 10, -4 }, { 1889, 10, -4 }, { -12807, 10, -4 }, { -16796, 10, -4 }, { 2864, 10, -4 }, { -20581, 10, -4 }, { -4963, 10, -4 }, { 16017, 10, -4 }, { -3369, 10, -4 }, { -948, 10, -4 }, { 363, 10, -4 }, { 21345, 10, -4 }, { -26905, 10, -4 }, { -11947, 10, -4 }, { 13517, 10, -4 }, { 12094, 10, -4 }, { -9665, 10, -4 }, { 14191, 10, -4 }, { 3335, 10, -4 }, { -557, 10, -3 }, { -18029, 10, -4 }, { -2043, 10, -3 }, { -2773, 10, -4 }, { 1106, 10, -3 }, { 4047, 10, -4 }, { -22661, 10, -4 }, { -11528, 10, -4 }, { -14891, 10, -4 }, { -313, 10, -2 }, { -15288, 10, -4 }, { 22416, 10, -4 }, { -37107, 10, -4 }, { -5735, 10, -4 }, { 31595, 10, -4 }, { 20455, 10, -4 }, { -18032, 10, -4 }, { 4604, 10, -4 } }, z { { 3219, 10, -4 }, { -1619, 10, -3 }, { 6927, 10, -4 }, { -2121, 10, -4 }, { 1858, 10, -4 }, { -381, 10, -3 }, { -1541, 10, -4 }, { 5032, 10, -4 }, { 671, 10, -4 }, { -43, 10, -4 }, { -1556, 10, -3 }, { 9078, 10, -4 }, { -12316, 10, -4 }, { 7662, 10, -4 }, { -5345, 10, -4 }, { -34, 10, -3 }, { 7289, 10, -4 }, { 478, 10, -3 }, { -426, 10, -3 }, { 5059, 10, -4 }, { 2638, 10, -4 }, { 5982, 10, -4 }, { -3058, 10, -4 }, { 2809, 10, -4 }, { 55, 10, -3 }, { 2063, 10, -4 }, { 2452, 10, -4 }, { -1729, 10, -4 }, { 166, 10, -4 }, { -1921, 10, -4 }, { -23534, 10, -4 }, { -19164, 10, -4 }, { 15494, 10, -4 }, { 13824, 10, -4 }, { -925, 10, -3 }, { -21456, 10, -4 }, { 3888, 10, -4 }, { 17648, 10, -4 }, { 15935, 10, -4 }, { 9107, 10, -4 }, { 7779, 10, -4 }, { -8156, 10, -4 }, { 296, 10, -3 }, { 9938, 10, -4 }, { -6078, 10, -4 }, { 4097, 10, -4 }, { -3375, 10, -4 }, { -3732, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398D9CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976093, 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 { 50858, 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 18261115196366329322", "10280341 67 18340472418342961016", "10411042 1 17905890637250432523", "10669705 176 18273220781302948190", "10693767 8 12103581749493938916", "10835480 77 18343303639055666637", "10883706 163 18187644665853337365", "11135609 201 18268441144718373129", "11409948 8 18335154073285568097", "11475781 23 18271815592357223924", "11991303 11 16702016543455223942", "12236239 1 18261672666527322522", "125118 31 18335140917062001404", "12895837 130 18343300366992116493", "13167372 99 18335138713622212322", "13248334 5 18049722919017828674", "13540713 4 15480681286554216986", "13540713 5 15432029000773701682", "13673619 4 11025798708306211166", "13685833 64 7997973470835886982", "13911987 19 16988846072968273567", "13914758 101 18408887330589564618", "14251764 30 9007048059381804477", "14347424 109 18334851707202638338", "14394314 77 18334577902389373117", "14598715 104 18130496526965527880", "14849402 71 17678464280310555588", "15238133 3 18114191847588475862", "15289351 153 18409158892966099738", "15461852 350 17917710257323105750", "15604295 49 18199180875628925936", "1577012 14 18408600366686828258", "16989713 51 17344899931544155895", "20511986 3 18113610171419563295", "21130935 74 18113615708018277546", "21298829 104 18334014982009553804", "21774942 28 18341334409831127788", "21781051 124 12107785169524848240", "22122407 14 18188782767777481008", "23424782 7 8934994863944594062", "23522609 53 17314529191522867390", "23569943 247 9797488086094709276", "23576562 1 16987424503001483728", "249057 25 17604439625030510183", "2838139 119 18342736359764583636", "306946 40 17274810395201369656", "3103668 31 15768063925775147406", "3525247 154 17917143893008555801", "3918712 181 18193271898051064365", "397830 11 10809633666129761342", "4073 2 18040720316142433834", "437795 83 17417819417516220401", "44249763 50 17631716279221630182", "44802255 64 17775569779198543198", "5104073 3 17748827405837572579", "563151 74 16950287260917350763", "5758199 1 17749106716994563530", "5937810 71 17703516498078076009", "6327066 14 18411416173073561143", "6328613 192 18408039615244680272", "636775 72 18411136960938765984", "636775 8 10665220429256991024", "99344 41 18409728457100870738", "9980921 7 17968089816738243285", "9981440 41 18261684722516717547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56173, 10, -2 }, { 25, 10, 0 }, { 307, 10, -2 }, { 96, 10, -2 }, { 2381, 10, -2 }, { 176, 10, -2 }, { -25, 10, -2 }, { 2028, 10, -2 }, { 202, 10, -2 }, { -515, 10, -2 }, { 1, 10, -1 }, { 59, 10, -2 }, { -3, 10, -1 }, { -24, 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 { 1226797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 65, 23, 54, 37, 28, 61, 72, 16, 5, 43, 42, 74, 14, 18, 52, 15, 62, 12, 30, 6, 70, 49, 51, 7, 2, 17, 50, 73, 68, 53, 59, 33, 55, 47, 44, 46, 41, 58, 27, 25, 39, 3, 10, 69, 21, 71, 11, 40, 48, 8, 63, 32, 67, 66, 34, 20, 9, 45, 35, 57, 38, 60, 26, 31, 64, 24, 19, 56, 4, 13, 36, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.91", "11 0.3", "12 0.3", "13 0.37", "14 0.37", "15 0.57", "16 0.1", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.09", "22 -0.15", "23 -0.15", "24 0.45", "25 0.18", "26 0.19", "27 -0.15", "28 -0.15", "29 0.13", "3 -0.57", "30 -0.15", "4 -0.52", "41 0.15", "42 0.15", "43 0.06", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.66", "7 -0.84", "8 -0.42", "9 -0.63" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 cation", "6 16 18 19 22 23 26 rings", "6 21 25 27 28 29 30 rings", "6 6 7 11 12 13 14 rings", "6 8 9 20 21 24 25 rings" } } }, count { heavy-atom 30, 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 1 } } }