PC-Compounds ::= { { id { id cid 2721845 }, 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 }, element { br, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 10, 8, 9, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 20, 15, 16, 21, 22, 23, 24, 25, 26, 17, 18, 27, 19, 28, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -20168, 10, -4 }, { 45489, 10, -4 }, { 1639, 10, -3 }, { -5435, 10, -4 }, { 29155, 10, -4 }, { 17943, 10, -4 }, { 4946, 10, -4 }, { 17149, 10, -4 }, { 5087, 10, -4 }, { 30374, 10, -4 }, { -6944, 10, -4 }, { -20057, 10, -4 }, { 41673, 10, -4 }, { 18709, 10, -4 }, { -26955, 10, -4 }, { -2538, 10, -3 }, { -39376, 10, -4 }, { -37802, 10, -4 }, { -448, 10, -2 }, { -7635, 10, -4 }, { 4719, 10, -3 }, { 39771, 10, -4 }, { 47749, 10, -4 }, { 23707, 10, -4 }, { 24226, 10, -4 }, { 8778, 10, -4 }, { -20062, 10, -4 }, { -44987, 10, -4 }, { -42025, 10, -4 }, { -54471, 10, -4 } }, y { { -8323, 10, -4 }, { 14772, 10, -4 }, { -26796, 10, -4 }, { 1482, 10, -3 }, { -7298, 10, -4 }, { 14073, 10, -4 }, { -6262, 10, -4 }, { -14561, 10, -4 }, { 8438, 10, -4 }, { 6929, 10, -4 }, { -12425, 10, -4 }, { -5792, 10, -4 }, { -15052, 10, -4 }, { 28715, 10, -4 }, { -334, 10, -3 }, { -2016, 10, -4 }, { 2989, 10, -4 }, { 4314, 10, -4 }, { 6816, 10, -4 }, { -23234, 10, -4 }, { -13498, 10, -4 }, { -25772, 10, -4 }, { -11895, 10, -4 }, { 31262, 10, -4 }, { 3293, 10, -3 }, { 33291, 10, -4 }, { -3894, 10, -4 }, { 5025, 10, -4 }, { 7295, 10, -4 }, { 11746, 10, -4 } }, z { { -26275, 10, -4 }, { -1474, 10, -4 }, { 3134, 10, -4 }, { 142, 10, -4 }, { 101, 10, -3 }, { -573, 10, -4 }, { 1717, 10, -4 }, { 2041, 10, -4 }, { 368, 10, -4 }, { -306, 10, -4 }, { 2702, 10, -4 }, { 2562, 10, -4 }, { 1314, 10, -4 }, { -1966, 10, -4 }, { -924, 10, -3 }, { 14832, 10, -4 }, { -8775, 10, -4 }, { 15296, 10, -4 }, { 3493, 10, -4 }, { 3739, 10, -4 }, { -8011, 10, -4 }, { 2336, 10, -4 }, { 9853, 10, -4 }, { -11364, 10, -4 }, { 6496, 10, -4 }, { -2107, 10, -4 }, { 24127, 10, -4 }, { -1786, 10, -3 }, { 24847, 10, -4 }, { 3857, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0029883500000001" }, { 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 { 679388, 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 { 30447, 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 { "10062212 137 18060131068010537951", "10967382 1 18409168814087261248", "11471102 20 18408322181206341920", "11543360 7 16056320660589428936", "11640471 11 17917436453437215753", "12236239 1 17989205937132520379", "12553582 1 18337950065849213378", "13140716 1 18264208187331828906", "14790565 3 18191600854982713628", "15196674 1 18409169926135787242", "15219456 202 18040155123566398899", "15375358 24 18113336409813596417", "15653759 3 16950001439386295249", "16752209 62 16845276277277911967", "16945 1 18409167705600713490", "1813 80 17913218559509327550", "18186145 218 18411426145650005660", "18219364 16 18113896112740086707", "18785283 64 17823995621397140108", "19049666 15 17387120975843671219", "19784866 34 18409448128616281170", "200 152 18272927198412470859", "20645476 183 17989201577693534991", "20645477 70 18335697222152480526", "21486144 27 18113896095887304199", "21639500 275 18337380642899476956", "23175994 123 18188496752761628647", "23402539 116 18271799147381212118", "23557571 272 14476974397176917465", "23559900 14 16226607360363624098", "23598291 2 18131343094678106463", "25 1 18334573568201953002", "2748010 2 18047479099610776234", "296302 2 18335422382636134264", "34797466 226 15554162692098502432", "34934 24 18272933833984235152", "350125 39 17975705196404667155", "474 4 18339079396965011472", "5104073 3 18408324405851891099", "6049 1 17385721408983822037", "633830 44 18270124642390223644", "77492 1 17917990564479856075", "81228 2 17110414421990608570", "8272917 22 18340774728368859271", "84936 182 17914892269214175856", "90525 40 17703792561031496279", "9981440 41 17193452224454097056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3791, 10, -1 }, { 834, 10, -2 }, { 219, 10, -2 }, { 145, 10, -2 }, { 105, 10, -2 }, { 26, 10, -2 }, { -8, 10, -1 }, { 168, 10, -2 }, { 44, 10, -2 }, { 243, 10, -2 }, { -5, 10, -2 }, { -194, 10, -2 }, { -37, 10, -2 }, { -99, 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 { 785464, 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 { 2227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "24", "1 -0.11", "10 0.5", "11 -0.18", "12 0.03", "13 0.3", "14 0.3", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "9 0.62" } }, { 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 { 14, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 } } }