PC-Compounds ::= { { id { id cid 16759024 }, 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, 43, 44, 45, 46, 47, 48, 49 }, element { f, f, o, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 21, 27, 11, 6, 7, 8, 12, 6, 10, 11, 13, 28, 29, 9, 14, 30, 10, 15, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 18, 40, 19, 41, 20, 42, 22, 43, 21, 44, 21, 45, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 8, below 12, parity any, type tetrahedral }, tetrahedral { center 5, above 6, top 10, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 9, bottom 14, below 30, parity any, type tetrahedral }, planar { left 15, ltop 8, lbottom 40, right 18, rtop 43, rbottom 22, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -18752, 10, -4 }, { -66617, 10, -4 }, { 39069, 10, -4 }, { 21947, 10, -4 }, { 33367, 10, -4 }, { 34213, 10, -4 }, { 25796, 10, -4 }, { 12039, 10, -4 }, { 36306, 10, -4 }, { 18567, 10, -4 }, { 36491, 10, -4 }, { 18121, 10, -4 }, { 4192, 10, -3 }, { 13782, 10, -4 }, { -2177, 10, -4 }, { 6925, 10, -4 }, { 9648, 10, -4 }, { -10793, 10, -4 }, { -4065, 10, -4 }, { -1344, 10, -4 }, { -8201, 10, -4 }, { -25475, 10, -4 }, { -31629, 10, -4 }, { -33219, 10, -4 }, { -45527, 10, -4 }, { -47119, 10, -4 }, { -53272, 10, -4 }, { 33236, 10, -4 }, { 43634, 10, -4 }, { 31047, 10, -4 }, { 35649, 10, -4 }, { 46312, 10, -4 }, { 14037, 10, -4 }, { 2612, 10, -3 }, { 8969, 10, -4 }, { 16402, 10, -4 }, { 40625, 10, -4 }, { 39372, 10, -4 }, { 52549, 10, -4 }, { -568, 10, -3 }, { 10108, 10, -4 }, { 14511, 10, -4 }, { -702, 10, -3 }, { -9384, 10, -4 }, { -4618, 10, -4 }, { -26017, 10, -4 }, { -28592, 10, -4 }, { -50331, 10, -4 }, { -53153, 10, -4 } }, y { { 41448, 10, -4 }, { -10483, 10, -4 }, { -5205, 10, -4 }, { -4973, 10, -4 }, { -17422, 10, -4 }, { -14261, 10, -4 }, { 915, 10, -3 }, { -12631, 10, -4 }, { 8434, 10, -4 }, { -19498, 10, -4 }, { -4811, 10, -4 }, { -4295, 10, -4 }, { -29315, 10, -4 }, { 17867, 10, -4 }, { -12397, 10, -4 }, { 24673, 10, -4 }, { 19025, 10, -4 }, { -11841, 10, -4 }, { 32638, 10, -4 }, { 26991, 10, -4 }, { 33796, 10, -4 }, { -11485, 10, -4 }, { -15824, 10, -4 }, { -681, 10, -3 }, { -15488, 10, -4 }, { -6472, 10, -4 }, { -10813, 10, -4 }, { -23413, 10, -4 }, { -948, 10, -3 }, { 14654, 10, -4 }, { 16767, 10, -4 }, { 9258, 10, -4 }, { -25606, 10, -4 }, { 318, 10, -4 }, { 1445, 10, -4 }, { -1431, 10, -3 }, { -31797, 10, -4 }, { -38244, 10, -4 }, { -27166, 10, -4 }, { -12349, 10, -4 }, { 24038, 10, -4 }, { 13646, 10, -4 }, { -11451, 10, -4 }, { 37969, 10, -4 }, { 27835, 10, -4 }, { -19726, 10, -4 }, { -3368, 10, -4 }, { -18903, 10, -4 }, { -2826, 10, -4 } }, z { { -5596, 10, -4 }, { 411, 10, -4 }, { -23625, 10, -4 }, { 13309, 10, -4 }, { -3512, 10, -4 }, { 11478, 10, -4 }, { 7422, 10, -4 }, { 4565, 10, -4 }, { -4059, 10, -4 }, { -4941, 10, -4 }, { 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"1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 3 acceptor", "6 14 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }