PC-Compounds ::= { { id { id cid 60192288 }, 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 { 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 21, 56, 22, 24, 28, 31, 11, 15, 22, 17, 18, 24, 16, 20, 48, 24, 30, 57, 11, 12, 13, 14, 37, 38, 16, 19, 17, 39, 40, 18, 41, 42, 16, 21, 43, 44, 45, 46, 47, 20, 23, 25, 49, 50, 26, 27, 51, 28, 52, 29, 53, 54, 28, 55, 58, 59, 60, 32, 33, 61, 62, 63, 34, 64, 35, 65, 36, 66, 36, 67 }, order { single, single, single, double, double, 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, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 21, bottom 16, below 43, parity counterclockwise, 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 { { 93036, 10, -4 }, { -60213, 10, -4 }, { -32484, 10, -4 }, { 34975, 10, -4 }, { -38118, 10, -4 }, { -24875, 10, -4 }, { 1925, 10, -3 }, { -43127, 10, -4 }, { 38198, 10, -4 }, { -9835, 10, -4 }, { -14653, 10, -4 }, { -22008, 10, -4 }, { 216, 10, -4 }, { -288, 10, -3 }, { -37518, 10, -4 }, { -34197, 10, -4 }, { 13833, 10, -4 }, { 10761, 10, -4 }, { -23579, 10, -4 }, { -36924, 10, -4 }, { -47081, 10, -4 }, { -23883, 10, -4 }, { -1501, 10, -3 }, { 31259, 10, -4 }, { -42117, 10, -4 }, { -1145, 10, -3 }, { -20059, 10, -4 }, { -33435, 10, -4 }, { -12175, 10, -4 }, { 5221, 10, -3 }, { -51918, 10, -4 }, { 57504, 10, -4 }, { 60708, 10, -4 }, { 71295, 10, -4 }, { 745, 10, -2 }, { 79794, 10, -4 }, { -19456, 10, -4 }, { -6178, 10, -4 }, { 1881, 10, -4 }, { -4001, 10, -4 }, { -9345, 10, -4 }, { -1274, 10, -4 }, { -42259, 10, -4 }, { 13016, 10, -4 }, { 20529, 10, -4 }, { 15354, 10, -4 }, { 9824, 10, -4 }, { -52797, 10, -4 }, { -44581, 10, -4 }, { -46992, 10, -4 }, { -4487, 10, -4 }, { -52581, 10, -4 }, { -10599, 10, -4 }, { -269, 10, -3 }, { -13374, 10, -4 }, { -66135, 10, -4 }, { 3282, 10, -3 }, { -20821, 10, -4 }, { -3176, 10, -4 }, { -12881, 10, -4 }, { -53935, 10, -4 }, { -58392, 10, -4 }, { -54217, 10, -4 }, { 50993, 10, -4 }, { 5717, 10, -3 }, { 75422, 10, -4 }, { 81131, 10, -4 } }, y { { -7256, 10, -4 }, { 1898, 10, -3 }, { 41933, 10, -4 }, { -6102, 10, -4 }, { -54423, 10, -4 }, { 26211, 10, -4 }, { 6198, 10, -4 }, { -5926, 10, -4 }, { -248, 10, -3 }, { 668, 10, -3 }, { 21377, 10, -4 }, { -1744, 10, -4 }, { 6509, 10, -4 }, { 1373, 10, -4 }, { 18517, 10, -4 }, { 4002, 10, -4 }, { 12531, 10, -4 }, { 7813, 10, -4 }, { -1591, 10, -3 }, { -18174, 10, -4 }, { 22741, 10, -4 }, { 38037, 10, -4 }, { -27106, 10, -4 }, { -1135, 10, -4 }, { -30955, 10, -4 }, { 46319, 10, -4 }, { -39947, 10, -4 }, { -41827, 10, -4 }, { 58827, 10, -4 }, { -3696, 10, -4 }, { -55687, 10, -4 }, { -5833, 10, -4 }, { -2762, 10, -4 }, { -7031, 10, -4 }, { -3959, 10, -4 }, { -6094, 10, -4 }, { 21877, 10, -4 }, { 28202, 10, -4 }, { -3856, 10, -4 }, { 11755, 10, -4 }, { 2852, 10, -4 }, { -9429, 10, -4 }, { 20478, 10, -4 }, { 23254, 10, -4 }, { 11664, 10, -4 }, { 3224, 10, -4 }, { 18526, 10, -4 }, { -449, 10, -3 }, { 181, 10, -2 }, { 33618, 10, -4 }, { -25953, 10, -4 }, { -31742, 10, -4 }, { 49126, 10, -4 }, { 40465, 10, -4 }, { -4849, 10, -3 }, { 21788, 10, -4 }, { -2732, 10, -4 }, { 64996, 10, -4 }, { 64887, 10, -4 }, { 56462, 10, -4 }, { -66359, 10, -4 }, { -52263, 10, -4 }, { -50747, 10, -4 }, { -6583, 10, -4 }, { -817, 10, -4 }, { -8696, 10, -4 }, { -3169, 10, -4 } }, z { { 7909, 10, -4 }, { -6383, 10, -4 }, { 15784, 10, -4 }, { -21554, 10, -4 }, { 6109, 10, -4 }, { 436, 10, -4 }, { -9912, 10, -4 }, { 328, 10, -3 }, { 113, 10, -3 }, { -6272, 10, -4 }, { -9149, 10, -4 }, { -2694, 10, -4 }, { 5629, 10, -4 }, { -19161, 10, -4 }, { 1068, 10, -4 }, { 411, 10, -4 }, { 2163, 10, -4 }, { -21715, 10, -4 }, { -969, 10, -4 }, { 258, 10, -3 }, { -10079, 10, -4 }, { 7835, 10, -4 }, { -1861, 10, -4 }, { -10889, 10, -4 }, { 4973, 10, -4 }, { 5837, 10, -4 }, { 512, 10, -4 }, { 3837, 10, -4 }, { 14259, 10, -4 }, { 2863, 10, -4 }, { 9477, 10, -4 }, { 1559, 10, -3 }, { -8159, 10, -4 }, { 17296, 10, -4 }, { -6453, 10, -4 }, { 6274, 10, -4 }, { -19016, 10, -4 }, { -9669, 10, -4 }, { 8857, 10, -4 }, { 14294, 10, -4 }, { -27905, 10, -4 }, { -18449, 10, -4 }, { 10774, 10, -4 }, { 103, 10, -4 }, { 1073, 10, -3 }, { -30525, 10, -4 }, { -23796, 10, -4 }, { 5848, 10, -4 }, { -19684, 10, -4 }, { -11376, 10, -4 }, { -4274, 10, -4 }, { 7649, 10, -4 }, { -4709, 10, -4 }, { 8788, 10, -4 }, { -236, 10, -4 }, { -13564, 10, -4 }, { 9731, 10, -4 }, { 11574, 10, -4 }, { 12788, 10, -4 }, { 24933, 10, -4 }, { 10871, 10, -4 }, { 1332, 10, -4 }, { 18979, 10, -4 }, { 24261, 10, -4 }, { -18216, 10, -4 }, { 27203, 10, -4 }, { -15018, 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 "0396762000000001" }, { 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 { 1015661, 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 { 71223, 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 { "10050765 1 18263362662721978524", "10074138 170 18341905043475838817", "10305334 12 18040429958450869714", "10319926 262 18341040892082273264", "10411042 1 18120938571296781419", "10622 236 17896319297475921254", "11049842 53 17833021289390439270", "11135609 149 17548117288644367815", "11297750 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1498259, 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 { 3792, 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, 6, 9, 33, 12, 40, 41, 4, 15, 39, 31, 29, 2, 30, 14, 19, 42, 28, 21, 17, 11, 18, 27, 23, 37, 26, 10, 7, 16, 36, 34, 22, 5, 24, 35, 38, 25, 32, 8, 3, 13, 20, 43 } } } } }, 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 0.18", "11 0.3", "12 -0.18", "15 0.48", "16 -0.33", "17 0.3", "18 0.3", "2 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rings", "6 6 10 11 12 15 16 rings", "6 7 10 13 14 17 18 rings" } } }, count { heavy-atom 36, 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 } } }