PC-Compounds ::= { { id { id cid 71721500 }, 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 }, element { cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 15, 12, 16, 4, 10, 13, 7, 9, 15, 12, 15, 8, 9, 11, 17, 18, 10, 12, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -15786, 10, -4 }, { -27962, 10, -4 }, { 1929, 10, -4 }, { 1511, 10, -3 }, { 189, 10, -3 }, { -2121, 10, -3 }, { 16781, 10, -4 }, { 30185, 10, -4 }, { 4757, 10, -4 }, { -4803, 10, -4 }, { 39246, 10, -4 }, { -18004, 10, -4 }, { -358, 10, -3 }, { 33701, 10, -4 }, { -11208, 10, -4 }, { -41048, 10, -4 }, { 35076, 10, -4 }, { 29401, 10, -4 }, { 40686, 10, -4 }, { 49121, 10, -4 }, { -11159, 10, -4 }, { 4366, 10, -4 }, { -7983, 10, -4 }, { 31732, 10, -4 }, { 24436, 10, -4 }, { 4094, 10, -3 }, { -478, 10, -2 }, { -4454, 10, -3 }, { -41367, 10, -4 } }, y { { -35501, 10, -4 }, { 12034, 10, -4 }, { 18287, 10, -4 }, { 17001, 10, -4 }, { -16518, 10, -4 }, { -102, 10, -2 }, { 3796, 10, -4 }, { -1631, 10, -4 }, { -3301, 10, -4 }, { 6432, 10, -4 }, { -1904, 10, -4 }, { 2933, 10, -4 }, { 31491, 10, -4 }, { -10739, 10, -4 }, { -18997, 10, -4 }, { 6816, 10, -4 }, { 4407, 10, -4 }, { -11777, 10, -4 }, { 8257, 10, -4 }, { -5649, 10, -4 }, { 33256, 10, -4 }, { 38949, 10, -4 }, { 3193, 10, -3 }, { -20869, 10, -4 }, { -6684, 10, -4 }, { -1146, 10, -3 }, { 15228, 10, -4 }, { 1539, 10, -4 }, { 251, 10, -4 } }, z { { 2219, 10, -4 }, { -3447, 10, -4 }, { 1448, 10, -4 }, { 3904, 10, -4 }, { 3988, 10, -4 }, { -616, 10, -4 }, { 5171, 10, -4 }, { 7945, 10, -4 }, { 3536, 10, -4 }, { 111, 10, -3 }, { -4534, 10, -4 }, { -1002, 10, -4 }, { -535, 10, -4 }, { -15596, 10, -4 }, { 1821, 10, -4 }, { -5413, 10, -4 }, { 15694, 10, -4 }, { 12044, 10, -4 }, { -8399, 10, -4 }, { -1592, 10, -4 }, { 7136, 10, -4 }, { 334, 10, -4 }, { -10526, 10, -4 }, { -11943, 10, -4 }, { -19771, 10, -4 }, { -23778, 10, -4 }, { -7236, 10, -4 }, { 3525, 10, -4 }, { -14172, 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 "0446621C00000002" }, { 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 { 25701, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25484, 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 { "10693767 8 17986088740037751575", "10967382 1 18337664235432227643", "11206711 2 18265893545194322540", "11680986 33 18125151882083121713", "116883 192 18124873723032504455", "12423570 1 17696186289745578930", "13140716 1 18338226184658366840", "14115302 16 18261399940208492444", "14648413 74 18123183764790778456", "14790565 3 18266473026482673377", "14911166 2 18410853239640755876", "14993402 34 18408880716023261597", "15375358 24 18273208716744997354", "15375462 175 18265325110593687368", "16752209 62 18192988223506876376", "16945 1 18410008797699559808", "17990270 104 18051412069819955154", "193761 8 17976533137498249777", "19591789 44 17980207383082651763", "20510252 161 18199742549243467040", "20588541 1 18341892965679272082", "20645476 183 17749117677123387498", "20871999 31 18335990877640625158", "21501502 16 18048032162174987737", "22713019 99 18131351864837742486", "22802520 49 18271529792227139298", "2334 1 18193552504720739992", "23402539 116 18270384023574842748", "23419403 2 15468392821908984785", "23557571 272 18340213011318653476", "23558518 356 17827913254567657625", "23559900 14 18413108356292611734", "2748010 2 18267296715235898904", "3060560 45 18265877117297304263", "3071541 37 18117272545878071303", "3084891 72 18338791204654298459", "3250762 1 18050564350576132001", "43471831 8 18120650228186556675", "53812653 8 18190741934072986816", "7364860 26 17692818502846493328", "74978 22 18336824311443153481", "81228 2 18342464686262283088", "9709674 26 18198335358768830190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30535, 10, -2 }, { 559, 10, -2 }, { 317, 10, -2 }, { 89, 10, -2 }, { 138, 10, -2 }, { 88, 10, -2 }, { 21, 10, -2 }, { 36, 10, -2 }, { 17, 10, -1 }, { -197, 10, -2 }, { -18, 10, -2 }, { 65, 10, -2 }, { 18, 10, -2 }, { 73, 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 { 634973, 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 { 1774, 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 { 2, 4, 8, 5, 1, 3, 6, 7 } } } } }, 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 { "14", "1 -0.18", "10 -0.15", "12 0.39", "13 0.26", "15 0.8", "16 0.28", "2 -0.36", "3 0.31", "4 -0.71", "5 -0.57", "6 -0.62", "7 0.11", "8 0.18", "9 0.26" } }, { 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 { 3, 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 { "5", "1 14 hydrophobe", "1 4 acceptor", "3 5 6 15 cation", "5 3 4 7 9 10 rings", "6 5 6 9 10 12 15 rings" } } }, count { heavy-atom 16, 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 } } }