PC-Compounds ::= { { id { id cid 71372672 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 7, 7, 8, 10, 26, 11, 24, 25, 10, 16, 15, 9, 14, 13, 16, 18, 19, 20, 21, 22, 23, 15, 27, 17, 28, 17, 29, 21, 30, 22, 31, 23, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 10, lbottom 30, right 21, rtop 12, rbottom 33, parity any, 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 }, conformers { { x { { 31992, 10, -4 }, { 72685, 10, -4 }, { 73657, 10, -4 }, { 11197, 10, -4 }, { -73399, 10, -4 }, { 11643, 10, -4 }, { 67118, 10, -4 }, { 25089, 10, -4 }, { 32649, 10, -4 }, { 5211, 10, -4 }, { -59307, 10, -4 }, { -31431, 10, -4 }, { 46572, 10, -4 }, { 3161, 10, -3 }, { 52973, 10, -4 }, { 25436, 10, -4 }, { 45516, 10, -4 }, { -9557, 10, -4 }, { -52486, 10, -4 }, { -52189, 10, -4 }, { -16706, 10, -4 }, { -38549, 10, -4 }, { -38252, 10, -4 }, { -80887, 10, -4 }, { -80583, 10, -4 }, { 6015, 10, -4 }, { 52239, 10, -4 }, { 25928, 10, -4 }, { 50199, 10, -4 }, { -13709, 10, -4 }, { -57566, 10, -4 }, { -57027, 10, -4 }, { -12045, 10, -4 }, { -33654, 10, -4 }, { -32866, 10, -4 }, { -78381, 10, -4 }, { -79066, 10, -4 }, { -91688, 10, -4 }, { -7859, 10, -3 }, { -77961, 10, -4 }, { -91426, 10, -4 } }, y { { 2926, 10, -3 }, { -18452, 10, -4 }, { 297, 10, -3 }, { -3838, 10, -4 }, { -314, 10, -3 }, { 19413, 10, -4 }, { -7379, 10, -4 }, { -498, 10, -3 }, { 6404, 10, -4 }, { 8389, 10, -4 }, { -2683, 10, -4 }, { -1781, 10, -4 }, { 5679, 10, -4 }, { -17159, 10, -4 }, { -653, 10, -3 }, { 19237, 10, -4 }, { -17921, 10, -4 }, { 9446, 10, -4 }, { 7118, 10, -4 }, { -12031, 10, -4 }, { -1304, 10, -4 }, { 7568, 10, -4 }, { -11579, 10, -4 }, { 6528, 10, -4 }, { -13235, 10, -4 }, { -12102, 10, -4 }, { 14642, 10, -4 }, { -26116, 10, -4 }, { -27582, 10, -4 }, { 19136, 10, -4 }, { 14581, 10, -4 }, { -19842, 10, -4 }, { -10561, 10, -4 }, { 15242, 10, -4 }, { -18936, 10, -4 }, { 5838, 10, -4 }, { 16732, 10, -4 }, { 4848, 10, -4 }, { -1234, 10, -3 }, { -23317, 10, -4 }, { -12258, 10, -4 } }, z { { -548, 10, -3 }, { 1559, 10, -4 }, { -3134, 10, -4 }, { 3286, 10, -4 }, { 125, 10, -4 }, { -176, 10, -3 }, { -384, 10, -4 }, { 2436, 10, -4 }, { -614, 10, -4 }, { 1122, 10, -4 }, { -185, 10, -4 }, { -793, 10, -4 }, { -1564, 10, -4 }, { 4544, 10, -4 }, { 558, 10, -4 }, { -2807, 10, -4 }, { 3605, 10, -4 }, { 2049, 10, -4 }, { 7028, 10, -4 }, { -7702, 10, -4 }, { -1117, 10, -4 }, { 6723, 10, -4 }, { -8007, 10, -4 }, { 7907, 10, -4 }, { -7395, 10, -4 }, { 6019, 10, -4 }, { -3945, 10, -4 }, { 6923, 10, -4 }, { 5314, 10, -4 }, { 4518, 10, -4 }, { 13056, 10, -4 }, { -13481, 10, -4 }, { -4376, 10, -4 }, { 1265, 10, -3 }, { -13932, 10, -4 }, { 18551, 10, -4 }, { 4356, 10, -4 }, { 7143, 10, -4 }, { -18132, 10, -4 }, { -3998, 10, -4 }, { -6152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04410F8000000001" }, { 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 { 980777, 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 { 50888, 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 13183015224987915906", "100830 39 18339079269092718049", "10299344 5 18341895195062873191", "10411042 1 18191865631663809482", "106641 1 17775279474728426506", "10670039 82 15357970127889188231", "11315181 36 17917713509451540483", "11524674 6 16056876949175188727", "12107183 9 17908992002525725745", "12166972 35 18272369784487953905", "12236239 1 18202284718699681217", "12516196 113 18343017783497137856", "12592606 108 18342735239416767247", "13165053 371 18341610460634455000", "13533116 47 18411418440552932521", "13685833 64 18334295361684824675", "13862211 1 18335417933994482218", "14170010 4 18333731343012858612", "14251764 18 18272089405138671199", "14251764 46 17458064863159991690", "15183329 4 18334008389693424067", "15419008 47 16950276313199148845", "15461852 350 16200141098445991269", "15475509 35 15338573635090635860", "15510794 2 17749112223532767419", "15690457 1 18131063849169379743", "16120349 18 18341046419653117592", "17492 89 17901943038239842130", "17844677 252 18334297557083578285", "17857418 61 18343581854610908087", "18335252 98 10159690318844311821", "18681886 176 18201431506308536562", "20028762 73 18272087189168408918", "20612939 158 18260833734422414868", "21150785 3 14345797145345341881", "21267235 1 18410295800119721709", "21315763 28 18411981386691116005", "221357 26 18113896056953381125", "22224240 67 11959726066713609180", "22956985 138 17200816401128699286", "23081809 10 18201720695964473165", "23522609 53 18194151605441252836", "23559900 14 18261954170993609632", "28498 318 18409165489808941541", "29717793 49 18202006546742744957", "3004659 81 18409444799811009121", "335352 9 18335424582471948710", "3411729 13 16342279467203808992", "34797466 226 16845576431505339552", "397830 11 15266195098909778878", "4073 2 18041846245596511027", "4325135 7 18409167705722136782", "46194498 28 17240766198735953676", "5104073 3 18058734727451609691", "559249 180 18273494577184205607", "59755656 520 17894910759347151875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47696, 10, -2 }, { 2333, 10, -2 }, { 193, 10, -2 }, { 78, 10, -2 }, { 1602, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -766, 10, -2 }, { 5, 10, -2 }, { -217, 10, -2 }, { 2, 10, -1 }, { 65, 10, -2 }, { -2, 10, -2 }, { -173, 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 { 1038477, 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 { 2584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 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 { "35", "1 -0.57", "10 0.49", "11 0.1", "12 0.03", "13 -0.15", "14 -0.15", "15 0.13", "16 0.69", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.18", "22 -0.15", "23 -0.15", "24 0.37", "25 0.37", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "5 -0.84", "6 -0.66", "7 0.91", "8 0.1", "9 0.09" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 6 donor", "6 11 12 19 20 22 23 rings", "6 4 6 8 9 10 16 rings", "6 8 9 13 14 15 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }