PC-Compounds ::= { { id { id cid 70536818 }, 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, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 17, 22, 25, 23, 26, 24, 27, 9, 10, 13, 11, 12, 15, 17, 42, 43, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 14, 36, 37, 17, 38, 39, 16, 18, 40, 19, 41, 20, 21, 23, 44, 22, 45, 24, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 15, lbottom 40, right 18, rtop 41, rbottom 19, parity opposite, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -6944, 10, -4 }, { -82574, 10, -4 }, { 61191, 10, -4 }, { 4298, 10, -3 }, { 64226, 10, -4 }, { -45131, 10, -4 }, { -19428, 10, -4 }, { -93218, 10, -4 }, { -33185, 10, -4 }, { -43906, 10, -4 }, { -20505, 10, -4 }, { -31605, 10, -4 }, { -57173, 10, -4 }, { -69409, 10, -4 }, { -7828, 10, -4 }, { 4311, 10, -4 }, { -82147, 10, -4 }, { 15152, 10, -4 }, { 28001, 10, -4 }, { 29492, 10, -4 }, { 38677, 10, -4 }, { 50844, 10, -4 }, { 41658, 10, -4 }, { 52334, 10, -4 }, { 58832, 10, -4 }, { 31582, 10, -4 }, { 73772, 10, -4 }, { -32217, 10, -4 }, { -33986, 10, -4 }, { -52653, 10, -4 }, { -4315, 10, -3 }, { -2069, 10, -3 }, { -11744, 10, -4 }, { -30589, 10, -4 }, { -32717, 10, -4 }, { -58516, 10, -4 }, { -56355, 10, -4 }, { -68145, 10, -4 }, { -70916, 10, -4 }, { 3494, 10, -4 }, { 14789, 10, -4 }, { -10244, 10, -3 }, { -92619, 10, -4 }, { 21131, 10, -4 }, { 36988, 10, -4 }, { 56702, 10, -4 }, { 51096, 10, -4 }, { 6811, 10, -3 }, { 23199, 10, -4 }, { 28815, 10, -4 }, { 34435, 10, -4 }, { 8269, 10, -3 }, { 76606, 10, -4 }, { 69782, 10, -4 } }, y { { -2402, 10, -3 }, { 19746, 10, -4 }, { -13748, 10, -4 }, { 27575, 10, -4 }, { 13237, 10, -4 }, { -358, 10, -4 }, { -10719, 10, -4 }, { 1317, 10, -4 }, { 815, 10, -3 }, { -9726, 10, -4 }, { -234, 10, -4 }, { -18603, 10, -4 }, { 7817, 10, -4 }, { 114, 10, -4 }, { -14419, 10, -4 }, { -6309, 10, -4 }, { 8266, 10, -4 }, { -12333, 10, -4 }, { -5634, 10, -4 }, { 7959, 10, -4 }, { -12888, 10, -4 }, { -655, 10, -3 }, { 14296, 10, -4 }, { 7041, 10, -4 }, { -27586, 10, -4 }, { 34247, 10, -4 }, { 13359, 10, -4 }, { 14298, 10, -4 }, { 14976, 10, -4 }, { -16278, 10, -4 }, { -4291, 10, -4 }, { -5319, 10, -4 }, { 6296, 10, -4 }, { -25208, 10, -4 }, { -25007, 10, -4 }, { 11398, 10, -4 }, { 16814, 10, -4 }, { -2764, 10, -4 }, { -9048, 10, -4 }, { 4176, 10, -4 }, { -2296, 10, -3 }, { 5544, 10, -4 }, { -8176, 10, -4 }, { 13433, 10, -4 }, { -23427, 10, -4 }, { -33078, 10, -4 }, { -2904, 10, -3 }, { -31733, 10, -4 }, { 34288, 10, -4 }, { 30257, 10, -4 }, { 44707, 10, -4 }, { 18637, 10, -4 }, { 315, 10, -3 }, { 18626, 10, -4 } }, z { { 18782, 10, -4 }, { -1199, 10, -4 }, { -11829, 10, -4 }, { 4117, 10, -4 }, { -6369, 10, -4 }, { -3227, 10, -4 }, { 4342, 10, -4 }, { -9904, 10, -4 }, { -4055, 10, -4 }, { 8022, 10, -4 }, { -5883, 10, -4 }, { 6278, 10, -4 }, { -1814, 10, -4 }, { -6664, 10, -4 }, { 11109, 10, -4 }, { 888, 10, -3 }, { -5524, 10, -4 }, { 3832, 10, -4 }, { 1152, 10, -4 }, { 391, 10, -3 }, { -4136, 10, -4 }, { -6665, 10, -4 }, { 1383, 10, -4 }, { -3904, 10, -4 }, { -1436, 10, -3 }, { 9505, 10, -4 }, { 4221, 10, -4 }, { 4994, 10, -4 }, { -12602, 10, -4 }, { 8684, 10, -4 }, { 17536, 10, -4 }, { -15602, 10, -4 }, { -5835, 10, -4 }, { 14953, 10, -4 }, { -2562, 10, -4 }, { 8479, 10, -4 }, { -8066, 10, -4 }, { -17177, 10, -4 }, { -848, 10, -4 }, { 11392, 10, -4 }, { 1525, 10, -4 }, { -972, 10, -3 }, { -13447, 10, -4 }, { 801, 10, -3 }, { -6096, 10, -4 }, { -5125, 10, -4 }, { -21978, 10, -4 }, { -1844, 10, -3 }, { 2455, 10, -4 }, { 19324, 10, -4 }, { 11055, 10, -4 }, { 733, 10, -4 }, { 6973, 10, -4 }, { 12947, 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 "04344E720000000A" }, { 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 { 962919, 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 { 45682, 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 14779552275443899095", "10835480 77 18341617048770031314", "11135609 127 18058722645788448008", "11386260 185 18343585144271709180", "11991303 11 17561071549921859887", "12838862 33 17821995528800817341", "13402501 40 18335138730654784724", "13685833 64 10592043566097971391", "14251764 18 10809351035901234307", "15064981 194 18265632042311020457", "15183329 4 16917072152877181089", "1754911 235 18410284802043223525", "18335252 114 18342736299772224013", "19053607 189 17906443677944221032", "20281389 69 17458622290038677951", "20554085 129 17167858664660594443", "21033648 29 18041557061121738384", "21150785 3 16630525154628638465", "21315759 40 16917066647003563671", "21585482 111 17969779671632066421", "221357 26 18413108334111289772", "22224240 67 17095241415574052347", "22289505 5 18340494443657161372", "23559900 14 18411982498723603722", "4073 2 18114467854750643354", "44317340 157 17987795336507007849", "5385378 56 17313377894567607067", "54076057 255 16081383955330476462", "5758199 1 17967814921619410579", "58902169 19 17846773014658555637", "59521099 67 17774997986503733696", "59682541 35 17313110744456477209", "59682541 52 17775284967036952098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51136, 10, -2 }, { 2472, 10, -2 }, { 272, 10, -2 }, { 113, 10, -2 }, { 3777, 10, -2 }, { 97, 10, -2 }, { -13, 10, -2 }, { 869, 10, -2 }, { 925, 10, -2 }, { -418, 10, -2 }, { -48, 10, -2 }, { -2, 10, -1 }, { -54, 10, -2 }, { 261, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1053186, 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 { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 12, 31, 46, 56, 54, 13, 47, 33, 16, 50, 53, 25, 17, 14, 35, 48, 9, 55, 63, 38, 30, 32, 57, 34, 36, 2, 5, 20, 59, 40, 39, 60, 52, 15, 18, 23, 62, 37, 11, 1, 4, 21, 29, 24, 49, 58, 43, 6, 27, 8, 51, 42, 41, 3, 7, 44, 26, 45, 28, 19, 61, 22 } } } } }, 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 { "33", "1 -0.57", "10 0.27", "11 0.3", "12 0.3", "13 0.27", "14 0.06", "15 0.62", "16 -0.14", "17 0.57", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "5 -0.36", "6 -0.81", "7 -0.66", "8 -0.8", "9 0.27" } }, { 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 { 102, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 19 20 21 22 23 24 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }