PC-Compounds ::= { { id { id cid 60193840 }, 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 }, element { f, f, 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, 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, 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, 14, 14, 15, 16, 16, 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, 36, 37, 37 }, aid2 { 32, 38, 20, 55, 21, 26, 35, 11, 12, 18, 13, 16, 21, 15, 19, 48, 21, 29, 54, 11, 12, 13, 14, 39, 40, 41, 42, 43, 44, 15, 17, 16, 20, 45, 19, 22, 23, 46, 47, 24, 49, 50, 25, 51, 27, 28, 26, 52, 26, 53, 30, 56, 31, 57, 33, 34, 32, 58, 32, 59, 36, 60, 37, 61, 62, 63, 64, 38, 65, 38, 66 }, order { 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, 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 } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 45, 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 }, conformers { { x { { -21116, 10, -4 }, { -8304, 10, -3 }, { 11811, 10, -4 }, { -19209, 10, -4 }, { 73608, 10, -4 }, { 1921, 10, -4 }, { -6175, 10, -4 }, { 29728, 10, -4 }, { -28323, 10, -4 }, { 7508, 10, -4 }, { 3862, 10, -4 }, { 10419, 10, -4 }, { -4127, 10, -4 }, { 19674, 10, -4 }, { 17705, 10, -4 }, { 4904, 10, -4 }, { 33181, 10, -4 }, { 9079, 10, -4 }, { 39325, 10, -4 }, { 4781, 10, -4 }, { -18175, 10, -4 }, { 41009, 10, -4 }, { 1012, 10, -4 }, { 52863, 10, -4 }, { 54555, 10, -4 }, { 60385, 10, -4 }, { 2081, 10, -4 }, { -7533, 10, -4 }, { -42301, 10, -4 }, { -539, 10, -3 }, { -15005, 10, -4 }, { -13934, 10, -4 }, { -51145, 10, -4 }, { -4722, 10, -3 }, { 78994, 10, -4 }, { -64907, 10, -4 }, { -60982, 10, -4 }, { -69825, 10, -4 }, { -5211, 10, -4 }, { 11906, 10, -4 }, { 20911, 10, -4 }, { 6577, 10, -4 }, { -1537, 10, -4 }, { -13136, 10, -4 }, { 3687, 10, -4 }, { 18987, 10, -4 }, { 11101, 10, -4 }, { 31328, 10, -4 }, { 9427, 10, -4 }, { -547, 10, -3 }, { 36765, 10, -4 }, { 56783, 10, -4 }, { 60517, 10, -4 }, { -25688, 10, -4 }, { 11564, 10, -4 }, { 8753, 10, -4 }, { -8479, 10, -4 }, { -4546, 10, -4 }, { -21663, 10, -4 }, { -47444, 10, -4 }, { -40862, 10, -4 }, { 89599, 10, -4 }, { 74326, 10, -4 }, { 78505, 10, -4 }, { -71796, 10, -4 }, { -64824, 10, -4 } }, y { { -70644, 10, -4 }, { 2122, 10, -3 }, { 51927, 10, -4 }, { 29744, 10, -4 }, { 5634, 10, -4 }, { -19231, 10, -4 }, { 19923, 10, -4 }, { 26696, 10, -4 }, { 12594, 10, -4 }, { 81, 10, -3 }, { -11561, 10, -4 }, { -9591, 10, -4 }, { 10187, 10, -4 }, { 888, 10, -3 }, { 21869, 10, -4 }, { 29514, 10, -4 }, { 5321, 10, -4 }, { -31818, 10, -4 }, { 16823, 10, -4 }, { 40973, 10, -4 }, { 21428, 10, -4 }, { -6335, 10, -4 }, { -42195, 10, -4 }, { 17245, 10, -4 }, { -6042, 10, -4 }, { 5595, 10, -4 }, { -43332, 10, -4 }, { -50668, 10, -4 }, { 14798, 10, -4 }, { -52943, 10, -4 }, { -60281, 10, -4 }, { -61418, 10, -4 }, { 4817, 10, -4 }, { 26949, 10, -4 }, { 17863, 10, -4 }, { 6988, 10, -4 }, { 2912, 10, -3 }, { 1914, 10, -3 }, { -10502, 10, -4 }, { -14866, 10, -4 }, { -12409, 10, -4 }, { -7012, 10, -4 }, { 15981, 10, -4 }, { 4605, 10, -4 }, { 33652, 10, -4 }, { -30973, 10, -4 }, { -35691, 10, -4 }, { 36013, 10, -4 }, { 38193, 10, -4 }, { 44284, 10, -4 }, { -15599, 10, -4 }, { 26567, 10, -4 }, { -15064, 10, -4 }, { 3513, 10, -4 }, { 59118, 10, -4 }, { -36883, 10, -4 }, { -49876, 10, -4 }, { -53846, 10, -4 }, { -66877, 10, -4 }, { -4697, 10, -4 }, { 35162, 10, -4 }, { 16105, 10, -4 }, { 2076, 10, -3 }, { 25839, 10, -4 }, { -78, 10, -3 }, { 38597, 10, -4 } }, z { { 14875, 10, -4 }, { 3641, 10, -4 }, { -4769, 10, -4 }, { 13657, 10, -4 }, { 8303, 10, -4 }, { -13737, 10, -4 }, { -2774, 10, -4 }, { 3887, 10, -4 }, { 949, 10, -4 }, { -9905, 10, -4 }, { -1281, 10, -4 }, { -2102, 10, -3 }, { -13779, 10, -4 }, { -4524, 10, -4 }, { -454, 10, -4 }, { -237, 10, -4 }, { -2101, 10, -4 }, { -12615, 10, -4 }, { 3047, 10, -4 }, { -1033, 10, -3 }, { 4602, 10, -4 }, { -3461, 10, -4 }, { -5271, 10, -4 }, { 6604, 10, -4 }, { 74, 10, -4 }, { 4992, 10, -4 }, { 8591, 10, -4 }, { -12325, 10, -4 }, { 1633, 10, -4 }, { 15398, 10, -4 }, { -5518, 10, -4 }, { 8342, 10, -4 }, { -2458, 10, -4 }, { 6402, 10, -4 }, { 13286, 10, -4 }, { -1784, 10, -4 }, { 7076, 10, -4 }, { 2983, 10, -4 }, { 4769, 10, -4 }, { 5416, 10, -4 }, { -22385, 10, -4 }, { -30962, 10, -4 }, { -22734, 10, -4 }, { -16344, 10, -4 }, { 9854, 10, -4 }, { -7937, 10, -4 }, { -22703, 10, -4 }, { 7466, 10, -4 }, { -19853, 10, -4 }, { -12314, 10, -4 }, { -7166, 10, -4 }, { 10477, 10, -4 }, { -1059, 10, -4 }, { -2716, 10, -4 }, { -11309, 10, -4 }, { 14238, 10, -4 }, { -23122, 10, -4 }, { 26187, 10, -4 }, { -11005, 10, -4 }, { -6192, 10, -4 }, { 9471, 10, -4 }, { 15372, 10, -4 }, { 22762, 10, -4 }, { 5794, 10, -4 }, { -4968, 10, -4 }, { 10733, 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 "03967C3000000001" }, { 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 { 1179053, 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 { 71232, 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 { "10074138 170 18268409382881506202", "102385 1 17904765835910491396", "11135926 11 18339072684696304997", "11534866 41 18115605764166170305", "11719270 70 18340205198356969325", "11991303 11 18261680367139693942", "12202916 173 18187083923597021497", "12440605 4 17832157386953236504", "13540713 5 17898291865040081612", "1361 2 18339644438556820137", "13692114 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58, 55, 30, 24, 15, 34, 31, 14, 6, 25, 40, 11, 21 } } } } }, 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 { "51", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.19", "20 0.28", "21 0.69", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.19", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.19", "4 -0.57", "48 0.27", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.66", "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 { 82, 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 { "14", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 19 rings", "6 17 19 22 24 25 26 rings", "6 23 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 38, 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 } } }