PC-Compounds ::= { { id { id cid 53384676 }, 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 }, element { cl, cl, s, s, o, o, o, n, 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, 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, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 30, 31, 23, 24, 23, 16, 17, 22, 10, 12, 13, 14, 15, 16, 17, 43, 19, 22, 23, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 18, 19, 20, 21, 44, 45, 25, 46, 26, 47, 24, 28, 27, 48, 27, 49, 50, 29, 51, 30, 31, 32, 33, 34, 52, 34, 53, 54 }, order { single, single, single, single, double, double, double, double, 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, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 24, ltop 3, lbottom 22, right 28, rtop 29, rbottom 51, parity same, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 75748, 10, -4 }, { 55511, 10, -4 }, { 43459, 10, -4 }, { 19495, 10, -4 }, { -68446, 10, -4 }, { 1703, 10, -4 }, { 2821, 10, -3 }, { -24162, 10, -4 }, { -51137, 10, -4 }, { -13751, 10, -4 }, { 21905, 10, -4 }, { 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10, -4 }, { -10908, 10, -4 }, { -13195, 10, -4 }, { 557, 10, -4 }, { -6732, 10, -4 }, { 10786, 10, -4 }, { 3263, 10, -4 }, { 7354, 10, -4 }, { -6879, 10, -4 }, { 4216, 10, -4 }, { -18302, 10, -4 }, { 14376, 10, -4 }, { -8918, 10, -4 }, { -959, 10, -3 }, { -11432, 10, -4 }, { -4662, 10, -4 }, { 11403, 10, -4 }, { -11892, 10, -4 }, { -1731, 10, -4 }, { -552, 10, -4 }, { 4447, 10, -4 }, { -4411, 10, -4 }, { 18027, 10, -4 }, { 31, 10, -3 }, { 22749, 10, -4 }, { 1389, 10, -3 }, { -8805, 10, -4 }, { 4401, 10, -4 }, { -8257, 10, -4 }, { -16423, 10, -4 }, { 12088, 10, -4 }, { 20563, 10, -4 }, { 12574, 10, -4 }, { -889, 10, -4 }, { -20351, 10, -4 }, { -23328, 10, -4 }, { -25635, 10, -4 }, { 24642, 10, -4 }, { -1691, 10, -3 }, { 19313, 10, -4 }, { -22118, 10, -4 }, { -4045, 10, -4 }, { -708, 10, -4 }, { -6451, 10, -4 }, { 33298, 10, -4 }, { 17566, 10, -4 } }, z { { -7404, 10, -4 }, { -5462, 10, -4 }, { 1391, 10, -3 }, { 29292, 10, -4 }, { 21981, 10, -4 }, { -5306, 10, -4 }, { -20668, 10, -4 }, { 2671, 10, -4 }, { 6667, 10, -4 }, { 3026, 10, -4 }, { 1821, 10, -4 }, { 16236, 10, -4 }, { -6102, 10, -4 }, { 15986, 10, -4 }, { -6774, 10, -4 }, { 10717, 10, -4 }, { -1169, 10, -4 }, { 812, 10, -4 }, { -54, 10, -3 }, { -7053, 10, -4 }, { -718, 10, -4 }, { -8681, 10, -4 }, { 14764, 10, -4 }, { -3237, 10, -4 }, { -16448, 10, -4 }, { -10115, 10, -4 }, { -1798, 10, -3 }, { -10904, 10, -4 }, { -6102, 10, -4 }, { -4251, 10, -4 }, { -3405, 10, -4 }, { 296, 10, -4 }, { 1143, 10, -4 }, { 2993, 10, -4 }, { 20729, 10, -4 }, { 22643, 10, -4 }, { -16249, 10, -4 }, { -2549, 10, -4 }, { 26075, 10, -4 }, { 12673, 10, -4 }, { -11559, 10, -4 }, { -12911, 10, -4 }, { 624, 10, -3 }, { -10278, 10, -4 }, { 7058, 10, -4 }, { -5943, 10, -4 }, { 5356, 10, -4 }, { -22573, 10, -4 }, { -11309, 10, -4 }, { -25296, 10, -4 }, { -21744, 10, -4 }, { 1797, 10, -4 }, { 33, 10, -2 }, { 6536, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source 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-2 }, { 182, 10, -2 }, { 2961, 10, -2 }, { 64, 10, -2 }, { -56, 10, -2 }, { 1468, 10, -2 }, { 781, 10, -2 }, { -365, 10, -2 }, { -39, 10, -2 }, { 164, 10, -2 }, { -54, 10, -2 }, { 91, 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 { 1405225, 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 { 3841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 127, 132, 20, 18, 141, 38, 44, 156, 22, 26, 131, 36, 82, 98, 70, 144, 92, 169, 99, 6, 73, 137, 35, 37, 47, 51, 176, 146, 83, 41, 101, 129, 164, 68, 76, 114, 34, 43, 27, 109, 104, 49, 71, 173, 48, 50, 57, 158, 143, 139, 107, 95, 53, 11, 136, 100, 166, 116, 94, 152, 75, 91, 115, 59, 78, 159, 175, 69, 161, 90, 55, 121, 81, 21, 142, 12, 24, 151, 93, 128, 122, 89, 105, 133, 45, 170, 177, 134, 118, 54, 106, 172, 178, 79, 113, 31, 179, 125, 150, 61, 30, 85, 120, 86, 163, 7, 181, 145, 84, 39, 123, 157, 138, 80, 2, 58, 13, 96, 130, 168, 29, 15, 162, 33, 63, 135, 102, 149, 19, 119, 4, 148, 62, 8, 124, 74, 72, 108, 112, 52, 126, 167, 147, 60, 88, 111, 117, 182, 87, 56, 65, 32, 23, 66, 140, 9, 16, 25, 180, 97, 77, 174, 171, 46, 153, 5, 64, 40, 67, 3, 103, 160, 42, 110, 10, 28, 154, 155, 165, 17, 14 } } } } }, 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 { "44", "1 -0.18", "10 -0.42", "11 -0.42", "12 0.27", "13 0.27", "14 0.3", "15 0.3", "16 0.54", "17 0.57", "18 0.09", "19 0.36", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.62", "23 0.58", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.18", "29 0.03", "3 -0.24", "30 0.18", "31 0.18", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.38", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.66" } }, { 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 { 86, 10, -1 } }, { 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 { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 11 22 23 24 rings", "6 18 20 21 25 26 27 rings", "6 29 30 31 32 33 34 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }