PC-Compounds ::= { { id { id cid 56947081 }, 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 }, element { cl, p, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 9, value -1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 3, 6, 7, 8, 17, 19, 23, 39, 40, 14, 14, 18, 20, 13, 18, 21, 34, 26, 16, 17, 18, 19, 23, 29, 30, 20, 22, 24, 25, 31, 32, 33, 35, 26, 36, 27, 28, 28, 37, 38 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 12, ltop -1, lbottom 13, right 18, rtop 15, rbottom 11, 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 }, conformers { { x { { -6865, 10, -4 }, { -4343, 10, -4 }, { 4256, 10, -4 }, { 55258, 10, -4 }, { 50168, 10, -4 }, { -492, 10, -3 }, { -1942, 10, -3 }, { 924, 10, -4 }, { -63913, 10, -4 }, { -49886, 10, -4 }, { 25813, 10, -4 }, { 4062, 10, -4 }, { -4433, 10, -4 }, { -52224, 10, -4 }, { 20692, 10, -4 }, { 33693, 10, -4 }, { 9371, 10, -4 }, { 16459, 10, -4 }, { 43441, 10, -4 }, { 38408, 10, -4 }, { -17488, 10, -4 }, { 48538, 10, -4 }, { 38365, 10, -4 }, { -28214, 10, -4 }, { -19849, 10, -4 }, { -41299, 10, -4 }, { -32935, 10, -4 }, { -4366, 10, -3 }, { 13758, 10, -4 }, { 2155, 10, -4 }, { 55557, 10, -4 }, { 54, 10, -1 }, { 43607, 10, -4 }, { -4408, 10, -4 }, { 3083, 10, -3 }, { -26177, 10, -4 }, { -34941, 10, -4 }, { -53718, 10, -4 }, { -8884, 10, -4 }, { -2645, 10, -3 } }, y { { 2309, 10, -3 }, { -30406, 10, -4 }, { -17328, 10, -4 }, { 2944, 10, -4 }, { -2024, 10, -3 }, { -38962, 10, -4 }, { -24754, 10, -4 }, { -37865, 10, -4 }, { 3448, 10, -4 }, { -6402, 10, -4 }, { 21843, 10, -4 }, { 15241, 10, -4 }, { 5428, 10, -4 }, { 782, 10, -4 }, { -718, 10, -4 }, { -4102, 10, -4 }, { -9013, 10, -4 }, { 12338, 10, -4 }, { 5489, 10, -4 }, { 19115, 10, -4 }, { 8442, 10, -4 }, { 29632, 10, -4 }, { -17096, 10, -4 }, { 3247, 10, -4 }, { 16451, 10, -4 }, { 606, 10, -3 }, { 19267, 10, -4 }, { 1407, 10, -3 }, { -15793, 10, -4 }, { -4361, 10, -4 }, { 30824, 10, -4 }, { 26655, 10, -4 }, { 39213, 10, -4 }, { -2313, 10, -4 }, { -24252, 10, -4 }, { -2927, 10, -4 }, { 25492, 10, -4 }, { 16473, 10, -4 }, { -47933, 10, -4 }, { -30767, 10, -4 } }, z { { -21773, 10, -4 }, { -1423, 10, -4 }, { 279, 10, -3 }, { 533, 10, -3 }, { -7028, 10, -4 }, { 12286, 10, -4 }, { -2918, 10, -4 }, { -13333, 10, -4 }, { 5662, 10, -4 }, { 19379, 10, -4 }, { 7129, 10, -4 }, { 6383, 10, -4 }, { 2845, 10, -4 }, { 9361, 10, -4 }, { -1959, 10, -4 }, { -1936, 10, -4 }, { -7427, 10, -4 }, { 4069, 10, -4 }, { 3609, 10, -4 }, { 7062, 10, -4 }, { -1341, 10, -4 }, { 10504, 10, -4 }, { -7009, 10, -4 }, { 5907, 10, -4 }, { -12514, 10, -4 }, { 1981, 10, -4 }, { -16441, 10, -4 }, { -9193, 10, -4 }, { -14832, 10, -4 }, { -14232, 10, -4 }, { 2205, 10, -4 }, { 19495, 10, -4 }, { 12369, 10, -4 }, { 9495, 10, -4 }, { -10527, 10, -4 }, { 14632, 10, -4 }, { -25124, 10, -4 }, { -12542, 10, -4 }, { 12117, 10, -4 }, { -6177, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364F18900000022" }, { 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 { 921188, 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 { 71177, 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 18188200014146940440", "11421498 54 16916791721720227883", "11488393 25 18124319298447000507", "11578080 2 16843866780606804370", "12035758 1 18340759378371833202", "12236239 1 16702299048902532305", "12403259 415 18335420140679478429", "12422481 6 18192457331696093131", "13140716 1 18412545426796467530", "13402501 40 18335427829003091619", "13583140 156 16806701006401275396", "15324884 4 18187633704869639173", "17980427 23 17534615221414794996", "19591789 44 18409727326880770191", "20028762 73 17989202620864783607", "20642791 13 18050843617855659230", "21033648 29 18337656568805685496", "21197605 99 18199473332346330239", "22182313 1 18260541204126064029", "22224240 67 18412262870257735553", "23557571 272 17822013069030951397", "23558518 356 17973716167544196634", "23559900 14 17751078011876676285", "238 59 17832667255078013285", "3298306 158 18191578662231885375", "335352 9 18343303678591087188", "3383291 50 18198905795721647950", "4340502 62 18272092725095831993", "469060 322 17459173235675071743", "5104073 3 18197485428476472688", "59755656 215 18115306670922419533", "633830 44 18129940079096895421", "6669772 16 18411693284363992658", "7399639 24 18261384525624205613", "81228 2 17903338643920759399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51507, 10, -2 }, { 1135, 10, -2 }, { 381, 10, -2 }, { 142, 10, -2 }, { 26, 10, -1 }, { 35, 10, -1 }, { -29, 10, -2 }, { -393, 10, -2 }, { 337, 10, -2 }, { -164, 10, -2 }, { -49, 10, -2 }, { 103, 10, -2 }, { -38, 10, -2 }, { 252, 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 { 1080098, 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 { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 34, 33, 30, 36, 12, 35, 14, 29, 5, 32, 27, 10, 1, 28, 9, 25, 26, 7, 11, 13, 23, 20, 31, 21, 17, 24, 18, 19, 2, 16, 15, 8, 6, 4, 22, 3 } } } } }, 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 -0.18", "10 -0.52", "11 -0.66", "12 -0.49", "13 -0.46", "14 0.91", "15 -0.12", "16 0.03", "17 0.42", "18 0.65", "19 0.56", "2 1.51", "20 0.39", "21 0.1", "22 0.06", "23 0.5", "24 -0.15", "25 0.18", "26 0.13", "27 -0.15", "28 -0.15", "3 -0.55", "34 0.4", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.57", "40 0.5", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.52" } }, { 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 { 7, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 11 12 18 cation", "4 2 6 7 8 anion", "6 11 15 16 18 19 20 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 4 } } }