PC-Compounds ::= { { id { id cid 4168 }, 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, 42 }, element { cl, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 19, 15, 20, 13, 7, 8, 9, 10, 13, 29, 18, 38, 39, 10, 21, 22, 11, 25, 26, 12, 27, 28, 23, 24, 30, 31, 32, 33, 34, 35, 14, 15, 16, 17, 19, 36, 18, 37, 19, 40, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 40987, 10, -4 }, { 18803, 10, -4 }, { -1533, 10, -4 }, { -42934, 10, -4 }, { -6576, 10, -4 }, { 56261, 10, -4 }, { -28748, 10, -4 }, { -47809, 10, -4 }, { -50745, 10, -4 }, { -20597, 10, -4 }, { -62381, 10, -4 }, { -45815, 10, -4 }, { 1935, 10, -4 }, { 16207, 10, -4 }, { 23902, 10, -4 }, { 21326, 10, -4 }, { 37277, 10, -4 }, { 42679, 10, -4 }, { 34703, 10, -4 }, { 13057, 10, -4 }, { -27031, 10, -4 }, { -24813, 10, -4 }, { -22953, 10, -4 }, { -22121, 10, -4 }, { -42575, 10, -4 }, { -46537, 10, -4 }, { -6121, 10, -3 }, { -50566, 10, -4 }, { -3179, 10, -4 }, { -65108, 10, -4 }, { -64234, 10, -4 }, { -69189, 10, -4 }, { -53218, 10, -4 }, { -44472, 10, -4 }, { -36474, 10, -4 }, { 15392, 10, -4 }, { 43442, 10, -4 }, { 61893, 10, -4 }, { 6034, 10, -3 }, { 4897, 10, -4 }, { 9023, 10, -4 }, { 20689, 10, -4 } }, y { { -29554, 10, -4 }, { 236, 10, -2 }, { 9768, 10, -4 }, { -1528, 10, -4 }, { -8834, 10, -4 }, { -3267, 10, -4 }, { -1109, 10, -4 }, { -15316, 10, -4 }, { 6687, 10, -4 }, { -9343, 10, -4 }, { -16001, 10, -4 }, { 21058, 10, -4 }, { 832, 10, -4 }, { -168, 10, -4 }, { 11255, 10, -4 }, { -12694, 10, -4 }, { 10114, 10, -4 }, { -2431, 10, -4 }, { -13836, 10, -4 }, { 30768, 10, -4 }, { -4704, 10, -4 }, { 91, 10, -2 }, { -20003, 10, -4 }, { -5822, 10, -4 }, { -21416, 10, -4 }, { -20116, 10, -4 }, { 7171, 10, -4 }, { 268, 10, -3 }, { -15531, 10, -4 }, { -26406, 10, -4 }, { -1024, 10, -3 }, { -1254, 10, -3 }, { 27428, 10, -4 }, { 24971, 10, -4 }, { 2226, 10, -3 }, { -21736, 10, -4 }, { 19047, 10, -4 }, { 5108, 10, -4 }, { -12286, 10, -4 }, { 2507, 10, -3 }, { 40179, 10, -4 }, { 33037, 10, -4 } }, z { { 6034, 10, -4 }, { -5782, 10, -4 }, { -15631, 10, -4 }, { 477, 10, -4 }, { -2723, 10, -4 }, { 7356, 10, -4 }, { 4009, 10, -4 }, { 525, 10, -4 }, { 9717, 10, -4 }, { -5854, 10, -4 }, { -3718, 10, -4 }, { 9798, 10, -4 }, { -7951, 10, -4 }, { -3951, 10, -4 }, { -3073, 10, -4 }, { -1199, 10, -4 }, { 713, 10, -4 }, { 3542, 10, -4 }, { 2588, 10, -4 }, { 5125, 10, -4 }, { 14245, 10, -4 }, { 3487, 10, -4 }, { -5458, 10, -4 }, { -16123, 10, -4 }, { -6883, 10, -4 }, { 10308, 10, -4 }, { 6536, 10, -4 }, { 19931, 10, -4 }, { 4101, 10, -4 }, { -5825, 10, -4 }, { -1285, 10, -3 }, { 4119, 10, -4 }, { 14775, 10, -4 }, { -345, 10, -4 }, { 15373, 10, -4 }, { -2204, 10, -4 }, { 1434, 10, -4 }, { 7983, 10, -4 }, { 9432, 10, -4 }, { 9682, 10, -4 }, { 129, 10, -3 }, { 12635, 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 "0000104800000002" }, { 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 { 630344, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18114471153248135321", "10688039 33 18040714731962086916", "12107183 9 18051697638032426643", "12166972 35 18060139872667075865", "12236239 1 18131070433185263906", "12251169 10 18412261765691693078", "12403260 363 18343021125398327869", "12507557 5 18343585136087592577", "12596602 18 17988923375081081258", "12670546 56 18413106182437812243", "13073987 5 18413388726745666627", "13167823 11 18412544336307420927", "13533116 47 18336265747369168923", "13911852 28 18263074414555623954", "13914758 101 18187639173317080701", "14251739 40 18410579487279032899", "14341114 176 18340212903464533755", "14466204 15 18341332184842915969", "14790565 3 17975704101853554516", "14849402 71 18268711804345784232", "15238133 3 18410586067174517076", "15475509 84 17915175720477054320", "15527383 91 18260828219705200556", "15885798 251 18335139735529055616", "1813 80 17168150009477490942", "20645477 70 18113893875173428086", "20715895 44 17913498939601771697", "21065198 48 18412547604624097619", "21267235 1 18409731747198741822", "22224240 67 18336255847712002194", "23402539 116 18273492386666267847", "23557571 272 16056614161532324451", "23559900 14 17969784266576048563", "2838139 119 13038898933089784282", "314173 85 17095244696385656735", "345986 75 18191011310279513978", "351380 180 18411702110547769865", "4214541 1 18411420614122479467", "5104073 3 18341899571745350875", "67856867 119 18270678792034646457", "9971528 1 17821730563440794957", "9981440 41 17400919090605380713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38678, 10, -2 }, { 1331, 10, -2 }, { 277, 10, -2 }, { 95, 10, -2 }, { 1289, 10, -2 }, { 83, 10, -2 }, { 7, 10, -2 }, { -485, 10, -2 }, { -342, 10, -2 }, { -114, 10, -2 }, { -47, 10, -2 }, { 21, 10, -2 }, { 17, 10, -2 }, { -148, 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 { 774604, 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 { 2303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 52, 49, 1, 13, 27, 37, 81, 23, 80, 45, 50, 78, 59, 73, 35, 20, 46, 55, 26, 12, 34, 32, 7, 66, 64, 43, 22, 16, 76, 63, 41, 15, 6, 75, 71, 39, 68, 61, 18, 19, 21, 58, 77, 30, 51, 17, 83, 10, 9, 36, 33, 48, 42, 24, 82, 56, 65, 69, 29, 5, 54, 3, 44, 57, 53, 8, 4, 11, 72, 60, 40, 25, 14, 62, 79, 70, 74, 28, 38, 47, 31, 67 } } } } }, 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 { "23", "1 -0.18", "10 0.3", "13 0.54", "14 0.09", "15 0.08", "16 -0.15", "17 -0.15", "18 0.1", "19 0.18", "2 -0.36", "20 0.28", "29 0.37", "3 -0.57", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.81", "5 -0.73", "6 -0.9", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 14 15 16 17 18 19 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 3 } } }