PC-Compounds ::= { { id { id cid 53383338 }, 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 }, element { o, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 10, 16, 25, 31, 27, 32, 8, 12, 16, 9, 10, 34, 17, 18, 10, 11, 33, 13, 14, 15, 19, 20, 17, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 18, 22, 25, 23, 44, 24, 45, 26, 46, 28, 47, 27, 48, 27, 49, 29, 28, 50, 51, 30, 52, 31, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 33, parity any, 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 }, conformers { { x { { -12344, 10, -4 }, { 7485, 10, -4 }, { 29973, 10, -4 }, { -23468, 10, -4 }, { 427, 10, -3 }, { -29396, 10, -4 }, { 3206, 10, -3 }, { -10099, 10, -4 }, { -38239, 10, -4 }, { -17088, 10, -4 }, { -13661, 10, -4 }, { 10279, 10, -4 }, { -42064, 10, -4 }, { -31047, 10, -4 }, { -50878, 10, -4 }, { 11848, 10, -4 }, { 24048, 10, -4 }, { 26754, 10, -4 }, { -7977, 10, -4 }, { -22642, 10, -4 }, { 2908, 10, -4 }, { 30246, 10, -4 }, { -11269, 10, -4 }, { -25935, 10, -4 }, { 35655, 10, -4 }, { 9183, 10, -4 }, { -20249, 10, -4 }, { 22857, 10, -4 }, { 49276, 10, -4 }, { 52149, 10, -4 }, { 40077, 10, -4 }, { -32714, 10, -4 }, { -13598, 10, -4 }, { -32481, 10, -4 }, { -33561, 10, -4 }, { -49427, 10, -4 }, { -46542, 10, -4 }, { -37865, 10, -4 }, { -27311, 10, -4 }, { -22521, 10, -4 }, { -56138, 10, -4 }, { -4842, 10, -3 }, { -57844, 10, -4 }, { -1028, 10, -4 }, { -27314, 10, -4 }, { -781, 10, -3 }, { 4095, 10, -3 }, { -6821, 10, -4 }, { -3296, 10, -3 }, { 3362, 10, -4 }, { 27762, 10, -4 }, { 56315, 10, -4 }, { 61808, 10, -4 }, { 37142, 10, -4 }, { -42523, 10, -4 }, { -28718, 10, -4 }, { -34124, 10, -4 } }, y { { -10867, 10, -4 }, { 129, 10, -2 }, { 22201, 10, -4 }, { 48924, 10, -4 }, { -7466, 10, -4 }, { -17005, 10, -4 }, { -1121, 10, -3 }, { -5561, 10, -4 }, { -22868, 10, -4 }, { -11449, 10, -4 }, { 898, 10, -3 }, { -19636, 10, -4 }, { -1224, 10, -3 }, { -345, 10, -2 }, { -28, 10, -1 }, { 2513, 10, -4 }, { -21241, 10, -4 }, { -15, 10, -4 }, { 16153, 10, -4 }, { 15232, 10, -4 }, { -30067, 10, -4 }, { -33197, 10, -4 }, { 29576, 10, -4 }, { 28656, 10, -4 }, { 10525, 10, -4 }, { -41923, 10, -4 }, { 35828, 10, -4 }, { -435, 10, -2 }, { 10882, 10, -4 }, { 23592, 10, -4 }, { 30097, 10, -4 }, { 54688, 10, -4 }, { -10499, 10, -4 }, { -16799, 10, -4 }, { -8747, 10, -4 }, { -16217, 10, -4 }, { -3467, 10, -4 }, { -39831, 10, -4 }, { -41744, 10, -4 }, { -31294, 10, -4 }, { -19864, 10, -4 }, { -35554, 10, -4 }, { -3253, 10, -3 }, { 11399, 10, -4 }, { 10215, 10, -4 }, { -2958, 10, -3 }, { -34512, 10, -4 }, { 35107, 10, -4 }, { 32899, 10, -4 }, { -49939, 10, -4 }, { -52715, 10, -4 }, { 3007, 10, -4 }, { 27521, 10, -4 }, { 39854, 10, -4 }, { 4985, 10, -3 }, { 54755, 10, -4 }, { 65138, 10, -4 } }, z { { 17636, 10, -4 }, { 6619, 10, -4 }, { 12087, 10, -4 }, { -13505, 10, -4 }, { -4272, 10, -4 }, { 3107, 10, -4 }, { -1075, 10, -4 }, { -5888, 10, -4 }, { 12919, 10, -4 }, { 6309, 10, -4 }, { -7921, 10, -4 }, { -8505, 10, -4 }, { 23285, 10, -4 }, { 19828, 10, -4 }, { 5924, 10, -4 }, { 1802, 10, -4 }, { -661, 10, -3 }, { 2682, 10, -4 }, { -18448, 10, -4 }, { 729, 10, -4 }, { -14345, 10, -4 }, { -10524, 10, -4 }, { -20323, 10, -4 }, { -1144, 10, -4 }, { 8076, 10, -4 }, { -18208, 10, -4 }, { -1167, 10, -3 }, { -16288, 10, -4 }, { 9957, 10, -4 }, { 15481, 10, -4 }, { 16579, 10, -4 }, { -429, 10, -3 }, { -15012, 10, -4 }, { -6572, 10, -4 }, { 29216, 10, -4 }, { 3037, 10, -3 }, { 18472, 10, -4 }, { 26559, 10, -4 }, { 12492, 10, -4 }, { 25887, 10, -4 }, { 791, 10, -4 }, { -1632, 10, -4 }, { 13064, 10, -4 }, { -25322, 10, -4 }, { 912, 10, -3 }, { -15913, 10, -4 }, { -9106, 10, -4 }, { -2855, 10, -3 }, { 5948, 10, -4 }, { -22662, 10, -4 }, { -19274, 10, -4 }, { 7663, 10, -4 }, { 18309, 10, -4 }, { 20163, 10, -4 }, { -4875, 10, -4 }, { 5908, 10, -4 }, { -7239, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90AA00000001" }, { 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 { 1065811, 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 { 55872, 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 { "10165383 225 17914904368653357208", "10305334 12 17610866068815794082", "11227688 84 17626957374112709102", "11297750 10 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-1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1357715, 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 { 3347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 17, 5, 15, 10, 20, 8, 18, 16, 14, 2, 12, 13, 7, 19, 6, 9, 3, 4 } } } } }, 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 { "41", "1 -0.57", "10 0.57", "11 -0.14", "12 0.12", "16 0.63", "17 0.18", "18 0.53", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.05", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 0.28", "34 0.37", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 -0.63", "8 0.5", "9 0.3" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "4 9 13 14 15 hydrophobe", "5 3 25 29 30 31 rings", "6 11 19 20 23 24 27 rings", "6 12 17 21 22 26 28 rings", "6 5 7 12 16 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }