PC-Compounds ::= { { id { id cid 49800048 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 7, 49, 25, 29, 31, 32, 5, 7, 8, 14, 6, 9, 33, 12, 13, 34, 10, 19, 11, 35, 36, 10, 37, 38, 40, 41, 12, 17, 39, 15, 16, 42, 43, 44, 45, 46, 18, 20, 18, 47, 48, 23, 24, 21, 26, 22, 50, 51, 25, 52, 25, 53, 54, 27, 55, 28, 56, 30, 29, 57, 29, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 7, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 6, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 4, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 17, below 39, parity clockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -34516, 10, -4 }, { 40372, 10, -4 }, { 43407, 10, -4 }, { -26257, 10, -4 }, { -23483, 10, -4 }, { -9133, 10, -4 }, { -38687, 10, -4 }, { -13905, 10, -4 }, { -34462, 10, -4 }, { -4592, 10, -3 }, { -705, 10, -4 }, { 545, 10, -4 }, { -635, 10, -3 }, { -29493, 10, -4 }, { 8743, 10, -4 }, { -2931, 10, -4 }, { 11047, 10, -4 }, { 8938, 10, -4 }, { -47428, 10, -4 }, { 18023, 10, -4 }, { 19099, 10, -4 }, { 31926, 10, -4 }, { 14805, 10, -4 }, { 18032, 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10, -3 }, { -55064, 10, -4 }, { -43419, 10, -4 }, { -53706, 10, -4 }, { -26492, 10, -4 }, { -38133, 10, -4 }, { -43698, 10, -4 } }, z { { 15934, 10, -4 }, { -9913, 10, -4 }, { 5343, 10, -4 }, { -2069, 10, -4 }, { 6063, 10, -4 }, { 11757, 10, -4 }, { 5088, 10, -4 }, { -2031, 10, -4 }, { 16779, 10, -4 }, { 111, 10, -2 }, { -6051, 10, -4 }, { 187, 10, -4 }, { 19215, 10, -4 }, { -16694, 10, -4 }, { -4595, 10, -4 }, { 9646, 10, -4 }, { -3018, 10, -4 }, { 1225, 10, -4 }, { -3717, 10, -4 }, { -16436, 10, -4 }, { -651, 10, -4 }, { -13369, 10, -4 }, { -12241, 10, -4 }, { 8984, 10, -4 }, { -8337, 10, -4 }, { -10919, 10, -4 }, { -9463, 10, -4 }, { 11762, 10, -4 }, { 2539, 10, -4 }, { -19691, 10, -4 }, { -4181, 10, -4 }, { 17752, 10, -4 }, { -592, 10, -4 }, { 19196, 10, -4 }, { -8693, 10, -4 }, { 7945, 10, -4 }, { 18736, 10, -4 }, { 26263, 10, -4 }, { -16945, 10, -4 }, { 19004, 10, -4 }, { 3488, 10, -4 }, { 26039, 10, -4 }, { 25539, 10, -4 }, { -17305, 10, -4 }, { -23137, 10, -4 }, { -21038, 10, 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value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 30 hydrophobe", "5 4 5 7 9 10 rings", "6 15 18 20 21 22 25 rings", "6 17 23 24 27 28 29 rings", "6 4 5 6 8 11 12 rings", "6 6 12 13 15 16 18 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }