PC-Compounds ::= { { id { id cid 70678512 }, 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 }, element { cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 19, 10, 11, 16, 10, 16, 23, 11, 16, 24, 9, 10, 11, 12, 14, 15, 13, 20, 13, 21, 22, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 21, right 13, rtop 22, rbottom 9, 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 }, conformers { { x { { -68302, 10, -4 }, { 35656, 10, -4 }, { 11509, 10, -4 }, { 57555, 10, -4 }, { 46438, 10, -4 }, { 34534, 10, -4 }, { 22394, 10, -4 }, { -27078, 10, -4 }, { 10834, 10, -4 }, { 35158, 10, -4 }, { 21974, 10, -4 }, { -13615, 10, -4 }, { -2112, 10, -4 }, { -28839, 10, -4 }, { -38066, 10, -4 }, { 46929, 10, -4 }, { -41585, 10, -4 }, { -50813, 10, -4 }, { -52573, 10, -4 }, { 10827, 10, -4 }, { -13361, 10, -4 }, { -3744, 10, -4 }, { 55398, 10, -4 }, { 34717, 10, -4 }, { -20685, 10, -4 }, { -36878, 10, -4 }, { -42824, 10, -4 }, { -59284, 10, -4 } }, y { { 12051, 10, -4 }, { -24759, 10, -4 }, { 16321, 10, -4 }, { 15669, 10, -4 }, { -445, 10, -3 }, { 15802, 10, -4 }, { -4916, 10, -4 }, { -622, 10, -3 }, { -11682, 10, -4 }, { -12517, 10, -4 }, { 9912, 10, -4 }, { -12188, 10, -4 }, { -5284, 10, -4 }, { 7234, 10, -4 }, { -14019, 10, -4 }, { 9447, 10, -4 }, { 12885, 10, -4 }, { -8369, 10, -4 }, { 5083, 10, -4 }, { -22533, 10, -4 }, { -2303, 10, -3 }, { 512, 10, -3 }, { -924, 10, -3 }, { 25945, 10, -4 }, { 13667, 10, -4 }, { -24517, 10, -4 }, { 23363, 10, -4 }, { -14566, 10, -4 } }, z { { -654, 10, -4 }, { 1412, 10, -4 }, { -972, 10, -4 }, { -1182, 10, -4 }, { 96, 10, -4 }, { -1076, 10, -4 }, { 253, 10, -4 }, { 504, 10, -4 }, { 726, 10, -4 }, { 654, 10, -4 }, { -646, 10, -4 }, { 882, 10, -4 }, { 4, 10, -2 }, { 3746, 10, -4 }, { -3101, 10, -4 }, { -753, 10, -4 }, { 3387, 10, -4 }, { -346, 10, -3 }, { -216, 10, -4 }, { 1445, 10, -4 }, { 1808, 10, -4 }, { -1268, 10, -4 }, { 344, 10, -4 }, { -1693, 10, -4 }, { 6913, 10, -4 }, { -5672, 10, -4 }, { 6003, 10, -4 }, { -6288, 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 "043677F000000001" }, { 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 { 599552, 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 { 35562, 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 { "10411042 1 17905607701800042866", "10595046 47 18341610434473149847", "11471102 20 18409449206943313726", "11578080 2 13552629317382167452", "12107183 9 17764311643576278899", "12236239 1 18273213105742878367", "12403259 415 17822568309797092807", "13073987 5 18409168805423746651", "13167372 99 18270121193679210409", "13167823 11 18413386531927999687", "13533116 47 18201998781241504523", "13785724 45 17764026861539092618", "14341114 176 18409455769410729419", "14528608 73 18342176695745934886", "15196674 1 18410856551387497593", "17834072 33 18341893012823861015", "18335252 98 18336551616387710371", "200 152 18131067147793673747", "20157964 124 18411138004952857231", "20281389 69 18187927232215184757", "20645477 70 18342178830498181542", "21267235 1 18411990134653573434", "212847 35 18343017783164672592", "21421861 104 17823121368652055642", "21652331 79 18335701624588859013", "23402539 116 18201995547663588431", "23402655 69 18342174487790009223", "23557571 272 14189586212646222883", "23559900 14 18200867474356062329", "245318 6 16955363933747615748", "29717793 49 17775007856031942078", "300161 21 18412822495152160443", "3004659 81 18409731716827931106", "335352 9 18410295801164493278", "34797466 226 17346324846408857116", "34934 24 18411697725275572650", "351380 180 18410573981347068261", "3545911 37 18410857680984962993", "4072396 5 18337099138833850650", "4073 2 18041285455764018603", "4214541 1 18411418419204443063", "474 4 18040999587019361139", "5104073 3 18409449189389145931", "542803 24 17489872635203447435", "543358 83 18411140221261509530", "59755656 520 17458341957629231323", "77779 3 18411138034970239923", "8272917 22 18412265008693097614", "9971528 1 18040437672506629430", "9981440 41 17472414834307159473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36531, 10, -2 }, { 1504, 10, -2 }, { 194, 10, -2 }, { 63, 10, -2 }, { 661, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -488, 10, -2 }, { -69, 10, -2 }, { -12, 10, -1 }, { -1, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -47, 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 { 775415, 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 { 2026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "28", "1 -0.18", "10 0.62", "11 0.62", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.69", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.15" } }, { 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 { 24, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 16 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 5 } } }