PC-Compounds ::= { { id { id cid 60159881 }, 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, 68, 69, 70 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 34, 15, 20, 24, 36, 27, 37, 10, 15, 17, 16, 19, 20, 9, 26, 31, 61, 11, 12, 38, 13, 39, 40, 14, 41, 42, 14, 43, 44, 45, 46, 16, 18, 47, 48, 49, 50, 21, 22, 23, 51, 52, 26, 24, 53, 25, 54, 28, 29, 27, 27, 55, 30, 32, 56, 33, 57, 31, 58, 35, 34, 59, 34, 60, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, double, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 18, below 47, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 54756, 10, -4 }, { -14598, 10, -4 }, { -683, 10, -3 }, { 2924, 10, -3 }, { 38005, 10, -4 }, { -27217, 10, -4 }, { -2449, 10, -4 }, { -33842, 10, -4 }, { -42803, 10, -4 }, { -3014, 10, -3 }, { -23607, 10, -4 }, { -44961, 10, -4 }, { -32574, 10, -4 }, { -45021, 10, -4 }, { -16533, 10, -4 }, { -6776, 10, -4 }, { -36256, 10, -4 }, { 5189, 10, -4 }, { 10018, 10, -4 }, { -9814, 10, -4 }, { 11817, 10, -4 }, { 9593, 10, -4 }, { 21947, 10, -4 }, { 2285, 10, -3 }, { 20624, 10, -4 }, { -22307, 10, -4 }, { 27254, 10, -4 }, { 34374, 10, -4 }, { 20606, 10, -4 }, { -23891, 10, -4 }, { -37353, 10, -4 }, { 45458, 10, -4 }, { 31691, 10, -4 }, { 44116, 10, -4 }, { -45488, 10, -4 }, { 24102, 10, -4 }, { 50819, 10, -4 }, { -27113, 10, -4 }, { -23018, 10, -4 }, { -13389, 10, -4 }, { -50764, 10, -4 }, { -49794, 10, -4 }, { -27504, 10, -4 }, { -35244, 10, -4 }, { -54177, 10, -4 }, { -44216, 10, -4 }, { -11664, 10, -4 }, { -45993, 10, -4 }, { -32457, 10, -4 }, { -37138, 10, -4 }, { 11009, 10, -4 }, { 9438, 10, -4 }, { 79, 10, -2 }, { 4776, 10, -4 }, { 24001, 10, -4 }, { 35547, 10, -4 }, { 11253, 10, -4 }, { -16322, 10, -4 }, { 55129, 10, -4 }, { 30657, 10, -4 }, { -52515, 10, -4 }, { -3933, 10, -3 }, { -53279, 10, -4 }, { -50314, 10, -4 }, { 30395, 10, -4 }, { 24871, 10, -4 }, { 13916, 10, -4 }, { 58318, 10, -4 }, { 51193, 10, -4 }, { 53132, 10, -4 } }, y { { -2173, 10, -3 }, { 2189, 10, -4 }, { -36725, 10, -4 }, { 1713, 10, -3 }, { 33449, 10, -4 }, { 12675, 10, -4 }, { -13628, 10, -4 }, { -21704, 10, -4 }, { -20506, 10, -4 }, { 16115, 10, -4 }, { 29203, 10, -4 }, { 18605, 10, -4 }, { 34792, 10, -4 }, { 25955, 10, -4 }, { 4765, 10, -4 }, { -424, 10, -4 }, { 18516, 10, -4 }, { 8604, 10, -4 }, { -14308, 10, -4 }, { -25173, 10, -4 }, { 875, 10, -3 }, { 16789, 10, -4 }, { -16289, 10, -4 }, { 17077, 10, -4 }, { 25117, 10, -4 }, { -23441, 10, -4 }, { 2526, 10, -3 }, { -11187, 10, -4 }, { -23229, 10, -4 }, { -23354, 10, -4 }, { -21419, 10, -4 }, { -13025, 10, -4 }, { -25069, 10, -4 }, { -19967, 10, -4 }, { -20354, 10, -4 }, { 8468, 10, -4 }, { 28075, 10, -4 }, { 82, 10, -2 }, { 36414, 10, -4 }, { 27668, 10, -4 }, { 9334, 10, -4 }, { 25248, 10, -4 }, { 3472, 10, -3 }, { 45183, 10, -4 }, { 31744, 10, -4 }, { 18752, 10, -4 }, { -1371, 10, -4 }, { 13552, 10, -4 }, { 17026, 10, -4 }, { 29314, 10, -4 }, { -6101, 10, -4 }, { -23324, 10, -4 }, { 2242, 10, -4 }, { 17032, 10, -4 }, { 31471, 10, -4 }, { -5767, 10, -4 }, { -27443, 10, -4 }, { -24511, 10, -4 }, { -9039, 10, -4 }, { -30466, 10, -4 }, { -1905, 10, -3 }, { -2161, 10, -3 }, { -28043, 10, -4 }, { -10543, 10, -4 }, { 9786, 10, -4 }, { -2056, 10, -4 }, { 11262, 10, -4 }, { 35854, 10, -4 }, { 25045, 10, -4 }, { 1954, 10, -3 } }, z { { 1494, 10, -3 }, { -29351, 10, -4 }, { -10557, 10, -4 }, { 21387, 10, -4 }, { 662, 10, -4 }, { -13032, 10, -4 }, { -10806, 10, -4 }, { -6471, 10, -4 }, { 3473, 10, -4 }, { 587, 10, -4 }, { 4936, 10, -4 }, { 3009, 10, -4 }, { 15994, 10, -4 }, { 16316, 10, -4 }, { -17413, 10, -4 }, { -6808, 10, -4 }, { -22878, 10, -4 }, { -4788, 10, -4 }, { -18431, 10, -4 }, { -7545, 10, -4 }, { 7484, 10, -4 }, { -1519, 10, -3 }, { -9532, 10, -4 }, { 9355, 10, -4 }, { -13321, 10, -4 }, { 36, 10, -4 }, { -1048, 10, -4 }, { -1329, 10, -3 }, { 2493, 10, -4 }, { 14024, 10, -4 }, { 15943, 10, -4 }, { -5026, 10, -4 }, { 10759, 10, -4 }, { 6998, 10, -4 }, { 28161, 10, -4 }, { 31488, 10, -4 }, { -2556, 10, -4 }, { 7454, 10, -4 }, { -3305, 10, -4 }, { 853, 10, -3 }, { 341, 10, -3 }, { -4219, 10, -4 }, { 25701, 10, -4 }, { 13769, 10, -4 }, { 17861, 10, -4 }, { 24549, 10, -4 }, { 2828, 10, -4 }, { -22379, 10, -4 }, { -33032, 10, -4 }, { -21364, 10, -4 }, { -25567, 10, -4 }, { -24685, 10, -4 }, { 1523, 10, -3 }, { -24904, 10, -4 }, { -21463, 10, -4 }, { -22635, 10, -4 }, { 5938, 10, -4 }, { 21648, 10, -4 }, { -7943, 10, -4 }, { 20126, 10, -4 }, { 101, 10, -3 }, { 37124, 10, -4 }, { 28326, 10, -4 }, { 28744, 10, -4 }, { 40352, 10, -4 }, { 28609, 10, -4 }, { 34393, 10, -4 }, { -885, 10, -4 }, { -13068, 10, -4 }, { 3896, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F78900000013" }, { 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 { 1292435, 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 { 50754, 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 { "10006869 2 18272376416702740485", "1100329 8 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71077, 10, -2 }, { 98, 10, -1 }, { 485, 10, -2 }, { 248, 10, -2 }, { 116, 10, -2 }, { 43, 10, -2 }, { 57, 10, -2 }, { 84, 10, -2 }, { 411, 10, -2 }, { -64, 10, -2 }, { 99, 10, -2 }, { -96, 10, -2 }, { 16, 10, -2 }, { 43, 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 { 1529207, 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 { 3956, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 19, 65, 52, 104, 67, 111, 9, 47, 159, 87, 50, 134, 163, 27, 141, 108, 31, 165, 172, 36, 121, 37, 21, 97, 148, 90, 140, 40, 150, 16, 119, 45, 101, 22, 176, 143, 78, 41, 93, 25, 35, 125, 10, 99, 135, 48, 169, 173, 46, 151, 152, 38, 116, 96, 130, 14, 23, 12, 3, 144, 32, 149, 73, 71, 30, 153, 88, 110, 161, 20, 43, 133, 170, 69, 81, 147, 100, 18, 131, 145, 120, 136, 33, 8, 160, 51, 171, 168, 62, 61, 11, 139, 175, 127, 55, 124, 129, 42, 4, 117, 164, 77, 66, 24, 75, 60, 132, 59, 70, 113, 122, 56, 102, 167, 142, 128, 26, 98, 86, 103, 63, 68, 162, 76, 118, 28, 115, 123, 54, 13, 174, 17, 82, 74, 105, 2, 157, 114, 58, 15, 72, 89, 126, 155, 166, 44, 57, 138, 84, 5, 49, 146, 53, 29, 177, 137, 64, 39, 6, 34, 154, 95, 158, 112, 1, 7, 91, 94, 107, 156, 106, 92, 80, 85, 83, 109, 79 } } } } }, 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 { "42", "1 -0.19", "10 0.3", "15 0.57", "16 0.5", "17 0.3", "18 -0.14", "19 0.44", "2 -0.57", "20 0.72", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.08", "25 -0.15", "26 0.2", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.33", "32 -0.15", "33 -0.15", "34 0.19", "35 0.18", "36 0.28", "37 0.28", "4 -0.36", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.27", "7 -0.66", "8 -0.71", "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 { 12, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "1 9 donor", "5 10 11 12 13 14 rings", "5 8 9 26 30 31 rings", "6 18 21 22 24 25 27 rings", "6 23 28 29 32 33 34 rings" } } }, count { heavy-atom 37, 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 4 } } }