PC-Compounds ::= { { id { id cid 69808824 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 12, 35, 10, 19, 6, 7, 10, 8, 16, 17, 8, 21, 22, 9, 13, 23, 24, 12, 14, 11, 12, 19, 15, 25, 18, 26, 18, 27, 28, 29, 30, 31, 32, 33, 34, 20, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -33491, 10, -4 }, { -4678, 10, -4 }, { -37033, 10, -4 }, { 4485, 10, -4 }, { 40102, 10, -4 }, { 17857, 10, -4 }, { 2585, 10, -4 }, { 26755, 10, -4 }, { -10218, 10, -4 }, { -5996, 10, -4 }, { -19609, 10, -4 }, { -21468, 10, -4 }, { 13233, 10, -4 }, { -12061, 10, -4 }, { 11235, 10, -4 }, { 47086, 10, -4 }, { 4785, 10, -3 }, { -1416, 10, -4 }, { -30883, 10, -4 }, { -34336, 10, -4 }, { 21873, 10, -4 }, { 17065, 10, -4 }, { 22096, 10, -4 }, { 27156, 10, -4 }, { 23323, 10, -4 }, { -21791, 10, -4 }, { 19564, 10, -4 }, { 48273, 10, -4 }, { 57024, 10, -4 }, { 41662, 10, -4 }, { 57896, 10, -4 }, { 48932, 10, -4 }, { 43369, 10, -4 }, { -3036, 10, -4 }, { -32021, 10, -4 }, { -45135, 10, -4 }, { -29395, 10, -4 }, { -31254, 10, -4 } }, y { { -11707, 10, -4 }, { 25053, 10, -4 }, { 17869, 10, -4 }, { 3756, 10, -4 }, { 13659, 10, -4 }, { 8727, 10, -4 }, { -1029, 10, -3 }, { 895, 10, -3 }, { -15132, 10, -4 }, { 12884, 10, -4 }, { 7497, 10, -4 }, { -5714, 10, -4 }, { -19413, 10, -4 }, { -28982, 10, -4 }, { -33102, 10, -4 }, { 18592, 10, -4 }, { 2989, 10, -4 }, { -37891, 10, -4 }, { 16959, 10, -4 }, { 25297, 10, -4 }, { 2822, 10, -4 }, { 18935, 10, -4 }, { 15937, 10, -4 }, { -647, 10, -4 }, { -16329, 10, -4 }, { -33277, 10, -4 }, { -39992, 10, -4 }, { 10802, 10, -4 }, { 22365, 10, -4 }, { 27004, 10, -4 }, { 6583, 10, -4 }, { -5787, 10, -4 }, { -216, 10, -4 }, { -48542, 10, -4 }, { -17835, 10, -4 }, { 24857, 10, -4 }, { 21518, 10, -4 }, { 35637, 10, -4 } }, z { { 506, 10, -3 }, { -4661, 10, -4 }, { 11956, 10, -4 }, { -4349, 10, -4 }, { 1324, 10, -4 }, { -7553, 10, -4 }, { -2544, 10, -4 }, { 4788, 10, -4 }, { 561, 10, -4 }, { -3155, 10, -4 }, { 142, 10, -4 }, { 1912, 10, -4 }, { -3796, 10, -4 }, { 234, 10, -3 }, { -2002, 10, -4 }, { 1321, 10, -3 }, { -5044, 10, -4 }, { 1069, 10, -4 }, { 1376, 10, -4 }, { -10634, 10, -4 }, { -15853, 10, -4 }, { -11508, 10, -4 }, { 11885, 10, -4 }, { 10063, 10, -4 }, { -6317, 10, -4 }, { 4579, 10, -4 }, { -3048, 10, -4 }, { 20829, 10, -4 }, { 10551, 10, -4 }, { 17669, 10, -4 }, { -7562, 10, -4 }, { 1437, 10, -4 }, { -14495, 10, -4 }, { 2431, 10, -4 }, { 1246, 10, -3 }, { -12298, 10, -4 }, { -1963, 10, -3 }, { -8898, 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 "042932B800000003" }, { 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 { 631599, 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 { 30469, 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 { "10319926 262 18126264567504658592", "10411042 1 17473827706975717318", "10967382 1 18048603620680311503", "1100329 8 17906174302095266627", "11680986 33 18192157001232365687", "12173636 292 18339917242448143300", "12390115 104 18271261494252869152", "12553582 1 17400934488484915126", "13004483 165 17691113160317197834", "13140716 1 18265340503988721155", "13544592 145 18272101483093051652", "138480 1 17545882624979533270", "14178342 30 18337968826250258865", "14420673 8 18337382744326031986", "15042514 8 18048884292266555434", "15230672 131 18336266753119574966", "16110190 28 18046879660465100458", "16945 1 18193853745437711591", "19591789 44 18410297982343332070", "20510252 161 18271528705357989560", "20554085 129 17985232284244684360", "21524375 3 18343582945084273591", "21650355 55 17834668679810347466", "21731228 192 18409733962652481632", "22182313 1 18336279950583150959", "2334 1 18409457968418277743", "23402539 116 18198053892756808647", "23419403 2 16685646704554479561", "23557571 272 18127987497503141172", "23559900 14 17979061687603223379", "257057 1 17259055723706886367", "2748010 2 18264224542641411127", "283562 15 18268984453164103571", "3071541 12 17979355261592087821", "3091708 16 9194377352674431770", "352729 6 18121229941397490167", "43471831 8 18408039602470924786", "532947 4 18196371416701877918", "58807428 26 18408886209233556162", "59755656 215 18410017624036980639", "633830 44 18060700559463245924", "7364860 26 18051413967963501838", "81228 2 17978496856722833378", "84936 182 18056473950502667448", "90316 7 17833554878647198578", "9709674 26 18200034087855533542", "9862522 239 18187350017847263564", "9981440 41 18409719647605618809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38402, 10, -2 }, { 71, 10, -1 }, { 418, 10, -2 }, { 91, 10, -2 }, { 632, 10, -2 }, { 359, 10, -2 }, { -9, 10, -2 }, { -669, 10, -2 }, { -135, 10, -2 }, { -112, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { -42, 10, -2 }, { 95, 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 { 811266, 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 { 2156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 27, 19, 5, 26, 14, 21, 24, 29, 25, 17, 11, 16, 18, 1, 28, 23, 30, 6, 12, 9, 13, 4, 8, 15, 22, 2, 7, 20, 10 } } } } }, 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 { "25", "1 -0.53", "10 0.62", "11 0.03", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.27", "18 -0.15", "19 0.49", "2 -0.57", "20 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "34 0.15", "35 0.45", "4 -0.48", "5 -0.81", "6 0.3", "7 0.12", "8 0.27", "9 0.03" } }, { 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 { 4, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "6 4 7 9 10 11 12 rings", "6 7 9 13 14 15 18 rings" } } }, count { heavy-atom 20, 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 } } }