PC-Compounds ::= { { id { id cid 60187102 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 36, 20, 56, 21, 26, 35, 32, 39, 11, 12, 21, 13, 15, 18, 16, 19, 47, 21, 29, 54, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 16, 17, 16, 20, 46, 19, 22, 24, 48, 49, 23, 50, 51, 25, 52, 26, 53, 27, 28, 26, 55, 30, 57, 31, 58, 33, 34, 32, 59, 32, 60, 36, 61, 37, 62, 63, 64, 65, 38, 38, 66, 67, 68, 69, 70 }, order { 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, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 20, below 46, 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, 68, 69, 70 }, conformers { { x { { 8718, 10, -3 }, { -38577, 10, -4 }, { 31943, 10, -4 }, { 14266, 10, -4 }, { -83448, 10, -4 }, { 18953, 10, -4 }, { -24057, 10, -4 }, { -17768, 10, -4 }, { 41729, 10, -4 }, { 691, 10, -4 }, { 5675, 10, -4 }, { 14849, 10, -4 }, { -10078, 10, -4 }, { -3563, 10, -4 }, { -27463, 10, -4 }, { -16522, 10, -4 }, { 3463, 10, -4 }, { -27493, 10, -4 }, { -5739, 10, -4 }, { -30368, 10, -4 }, { 31121, 10, -4 }, { 16549, 10, -4 }, { -2413, 10, -4 }, { -42387, 10, -4 }, { 19986, 10, -4 }, { 1064, 10, -3 }, { -49885, 10, -4 }, { -48689, 10, -4 }, { 55446, 10, -4 }, { -63683, 10, -4 }, { -62487, 10, -4 }, { -69984, 10, -4 }, { 64734, 10, -4 }, { 59681, 10, -4 }, { 4249, 10, -4 }, { 78256, 10, -4 }, { 73203, 10, -4 }, { 82491, 10, -4 }, { -905, 10, -2 }, { 4996, 10, -4 }, { 2005, 10, -4 }, { 15774, 10, -4 }, { 2011, 10, -3 }, { -8386, 10, -4 }, { -8928, 10, -4 }, { -36584, 10, -4 }, { -26221, 10, -4 }, { -2346, 10, -3 }, { -23047, 10, -4 }, { -35972, 10, -4 }, { -21265, 10, -4 }, { 24033, 10, -4 }, { -10134, 10, -4 }, { 39492, 10, -4 }, { 30105, 10, -4 }, { -40401, 10, -4 }, { -45099, 10, -4 }, { -42979, 10, -4 }, { -68894, 10, -4 }, { -67341, 10, -4 }, { 61571, 10, -4 }, { 53121, 10, -4 }, { 8848, 10, -4 }, { -4095, 10, -4 }, { 925, 10, -4 }, { 76515, 10, -4 }, { 9302, 10, -3 }, { -101078, 10, -4 }, { -87303, 10, -4 }, { -89797, 10, -4 } }, y { { 16186, 10, -4 }, { -17416, 10, -4 }, { 1877, 10, -3 }, { -59476, 10, -4 }, { 18954, 10, -4 }, { 12227, 10, -4 }, { 10596, 10, -4 }, { -26099, 10, -4 }, { 14368, 10, -4 }, { 5757, 10, -4 }, { 12005, 10, -4 }, { 8043, 10, -4 }, { 13951, 10, -4 }, { -918, 10, -3 }, { -3676, 10, -4 }, { -12683, 10, -4 }, { -20674, 10, -4 }, { 14961, 10, -4 }, { -31234, 10, -4 }, { -5979, 10, -4 }, { 15422, 10, -4 }, { -23441, 10, -4 }, { -44356, 10, -4 }, { 16024, 10, -4 }, { -36524, 10, -4 }, { -46812, 10, -4 }, { 24507, 10, -4 }, { 8526, 10, -4 }, { 16864, 10, -4 }, { 25496, 10, -4 }, { 9513, 10, -4 }, { 17998, 10, -4 }, { 15263, 10, -4 }, { 20935, 10, -4 }, { -69578, 10, -4 }, { 17732, 10, -4 }, { 23405, 10, -4 }, { 21806, 10, -4 }, { 27819, 10, -4 }, { 5733, 10, -4 }, { 22049, 10, -4 }, { 1611, 10, -3 }, { -795, 10, -4 }, { 2472, 10, -3 }, { 12235, 10, -4 }, { -6357, 10, -4 }, { -31487, 10, -4 }, { 25003, 10, -4 }, { 8448, 10, -4 }, { 2441, 10, -4 }, { -7453, 10, -4 }, { -15612, 10, -4 }, { -51913, 10, -4 }, { 11478, 10, -4 }, { -38592, 10, -4 }, { -1871, 10, -3 }, { 30447, 10, -4 }, { 1864, 10, -4 }, { 32282, 10, -4 }, { 3644, 10, -4 }, { 12095, 10, -4 }, { 22401, 10, -4 }, { -78997, 10, -4 }, { -67657, 10, -4 }, { -70985, 10, -4 }, { 26577, 10, -4 }, { 23727, 10, -4 }, { 27333, 10, -4 }, { 38202, 10, -4 }, { 24625, 10, -4 } }, z { { 17392, 10, -4 }, { 28506, 10, -4 }, { -18768, 10, -4 }, { -10336, 10, -4 }, { -10607, 10, -4 }, { -1248, 10, -4 }, { 10157, 10, -4 }, { 5492, 10, -4 }, { 2021, 10, -4 }, { 62, 10, -2 }, { -7076, 10, -4 }, { 1201, 10, -3 }, { 13771, 10, -4 }, { 4857, 10, -4 }, { 12472, 10, -4 }, { 7756, 10, -4 }, { 505, 10, -4 }, { -3366, 10, -4 }, { 107, 10, -3 }, { 27348, 10, -4 }, { -6953, 10, -4 }, { -3956, 10, -4 }, { -2503, 10, -4 }, { -5299, 10, -4 }, { -7559, 10, -4 }, { -6821, 10, -4 }, { 2849, 10, -4 }, { -15231, 10, -4 }, { -393, 10, -4 }, { 1063, 10, -4 }, { -17017, 10, -4 }, { -8869, 10, -4 }, { 9891, 10, -4 }, { -13044, 10, -4 }, { -9365, 10, -4 }, { 7522, 10, -4 }, { -15412, 10, -4 }, { -5129, 10, -4 }, { -193, 10, -3 }, { -16013, 10, -4 }, { -9389, 10, -4 }, { 19357, 10, -4 }, { 15715, 10, -4 }, { 12465, 10, -4 }, { 2456, 10, -3 }, { 6988, 10, -4 }, { 6793, 10, -4 }, { -5256, 10, -4 }, { -10994, 10, -4 }, { 31565, 10, -4 }, { 33265, 10, -4 }, { -4648, 10, -4 }, { -1755, 10, -4 }, { 11502, 10, -4 }, { -10961, 10, -4 }, { 37968, 10, -4 }, { 10592, 10, -4 }, { -21641, 10, -4 }, { 773, 10, -3 }, { -24766, 10, -4 }, { 19795, 10, -4 }, { -21505, 10, -4 }, { -12535, 10, -4 }, { -16196, 10, -4 }, { 976, 10, -4 }, { -25259, 10, -4 }, { -6969, 10, -4 }, { -4715, 10, -4 }, { -3322, 10, -4 }, { 8523, 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 "039661DE00000001" }, { 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 { 1236421, 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 { 76303, 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 { 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4095, 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, 124, 40, 73, 120, 111, 108, 91, 13, 117, 29, 97, 66, 52, 42, 90, 115, 8, 30, 113, 34, 80, 65, 86, 22, 70, 68, 92, 93, 12, 64, 19, 112, 103, 100, 67, 110, 81, 71, 122, 44, 20, 125, 39, 87, 123, 77, 72, 54, 56, 37, 53, 119, 27, 69, 98, 35, 57, 121, 76, 21, 43, 41, 49, 102, 61, 114, 118, 38, 25, 82, 94, 62, 24, 59, 31, 51, 47, 83, 50, 95, 55, 63, 17, 60, 58, 96, 101, 84, 116, 7, 104, 74, 5, 23, 45, 11, 107, 89, 85, 99, 14, 16, 46, 78, 33, 106, 75, 109, 26, 48, 105, 28, 79, 32, 88, 4, 18, 3, 10, 2, 36, 15, 9, 6 } } } } }, 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 { "52", "1 -0.19", "10 0.16", "11 0.22", "12 0.22", "13 0.27", "14 -0.16", "15 0.45", "16 -0.33", "18 0.41", "19 -0.15", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 0.19", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.36", "47 0.27", "5 -0.36", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.51", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.81", "8 0.03", "9 -0.55" } }, { 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 { 92, 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 16 17 19 rings", "6 17 19 22 23 25 26 rings", "6 24 27 28 30 31 32 rings", "6 29 33 34 36 37 38 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }