PC-Compounds ::= { { id { id cid 60193994 }, 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, 71, 72, 73, 74, 75, 76, 77 }, element { 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 66, 28, 31, 35, 9, 13, 15, 14, 22, 27, 17, 18, 28, 32, 33, 34, 9, 10, 11, 12, 36, 37, 14, 19, 17, 38, 39, 18, 40, 41, 14, 23, 42, 16, 43, 44, 20, 21, 45, 46, 47, 48, 49, 22, 26, 24, 50, 51, 25, 52, 53, 29, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 32, 31, 64, 31, 65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 23, below 42, 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, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 24025, 10, -4 }, { -29105, 10, -4 }, { -47032, 10, -4 }, { 29115, 10, -4 }, { 1313, 10, -4 }, { -12336, 10, -4 }, { -45294, 10, -4 }, { 6295, 10, -4 }, { 21147, 10, -4 }, { 516, 10, -4 }, { 6604, 10, -4 }, { -1246, 10, -4 }, { 23995, 10, -4 }, { 894, 10, -3 }, { 43216, 10, -4 }, { 50059, 10, -4 }, { -6715, 10, -4 }, { -4798, 10, -4 }, { -12912, 10, -4 }, { 50494, 10, -4 }, { 64835, 10, -4 }, { -12033, 10, -4 }, { 29158, 10, -4 }, { 61268, 10, -4 }, { 70568, 10, -4 }, { -25817, 10, -4 }, { 6162, 10, -4 }, { -24198, 10, -4 }, { -23267, 10, -4 }, { -37144, 10, -4 }, { -35864, 10, -4 }, { -3119, 10, -3 }, { -51244, 10, -4 }, { -52463, 10, -4 }, { -45051, 10, -4 }, { 25648, 10, -4 }, { 21171, 10, -4 }, { 9628, 10, -4 }, { 14208, 10, -4 }, { 4739, 10, -4 }, { -10452, 10, -4 }, { 27514, 10, -4 }, { 44203, 10, -4 }, { 48746, 10, -4 }, { 45176, 10, -4 }, { -13984, 10, -4 }, { -5429, 10, -4 }, { 4256, 10, -4 }, { -10523, 10, -4 }, { 53441, 10, -4 }, { 40872, 10, -4 }, { 66367, 10, -4 }, { 69778, 10, -4 }, { 40077, 10, -4 }, { 26425, 10, -4 }, { 56764, 10, -4 }, { 66638, 10, -4 }, { 80869, 10, -4 }, { 70694, 10, -4 }, { -2716, 10, -3 }, { 6857, 10, -4 }, { 15758, 10, -4 }, { -811, 10, -4 }, { -21742, 10, -4 }, { -47009, 10, -4 }, { 27507, 10, -4 }, { -29321, 10, -4 }, { -27223, 10, -4 }, { -61848, 10, -4 }, { -50467, 10, -4 }, { -46497, 10, -4 }, { -51655, 10, -4 }, { -63078, 10, -4 }, { -48531, 10, -4 }, { -54967, 10, -4 }, { -39993, 10, -4 }, { -39945, 10, -4 } }, y { { -17759, 10, -4 }, { 41154, 10, -4 }, { -36974, 10, -4 }, { -5033, 10, -4 }, { -30299, 10, -4 }, { 27783, 10, -4 }, { 3686, 10, -3 }, { 5233, 10, -4 }, { 2952, 10, -4 }, { -85, 10, -2 }, { 13891, 10, -4 }, { 1255, 10, -3 }, { -1898, 10, -3 }, { -19144, 10, -4 }, { -4817, 10, -4 }, { 7922, 10, -4 }, { 20714, 10, -4 }, { 27006, 10, -4 }, { -13409, 10, -4 }, { 9329, 10, -4 }, { 852, 10, -3 }, { -27066, 10, -4 }, { -25267, 10, -4 }, { 19851, 10, -4 }, { 19247, 10, -4 }, { -7767, 10, -4 }, { -43872, 10, -4 }, { 35134, 10, -4 }, { -35236, 10, -4 }, { -15799, 10, -4 }, { -29346, 10, -4 }, { 35442, 10, -4 }, { 23966, 10, -4 }, { 42504, 10, -4 }, { -5079, 10, -3 }, { 12822, 10, -4 }, { -2073, 10, -4 }, { 7952, 10, -4 }, { 2175, 10, -3 }, { 1261, 10, -3 }, { 7298, 10, -4 }, { -24883, 10, -4 }, { -5929, 10, -4 }, { -13282, 10, -4 }, { 16779, 10, -4 }, { 13257, 10, -4 }, { 27924, 10, -4 }, { 33073, 10, -4 }, { 31416, 10, -4 }, { -114, 10, -4 }, { 12365, 10, -4 }, { 10942, 10, -4 }, { -1068, 10, -4 }, { -25012, 10, -4 }, { -35703, 10, -4 }, { 2982, 10, -3 }, { 17996, 10, -4 }, { 16919, 10, -4 }, { 28967, 10, -4 }, { 2767, 10, -4 }, { -46146, 10, -4 }, { -45013, 10, -4 }, { -50776, 10, -4 }, { -45693, 10, -4 }, { -11315, 10, -4 }, { -21692, 10, -4 }, { 26732, 10, -4 }, { 44254, 10, -4 }, { 25242, 10, -4 }, { 16562, 10, -4 }, { 19831, 10, -4 }, { 36127, 10, -4 }, { 43847, 10, -4 }, { 52424, 10, -4 }, { -55329, 10, -4 }, { -55973, 10, -4 }, { -52195, 10, -4 } }, z { { -21613, 10, -4 }, { 12822, 10, -4 }, { -1226, 10, -4 }, { 3436, 10, -4 }, { 407, 10, -4 }, { 3791, 10, -4 }, { -728, 10, -3 }, { 8222, 10, -4 }, { 13032, 10, -4 }, { 5149, 10, -4 }, { -4717, 10, -4 }, { 19712, 10, -4 }, { 2203, 10, -4 }, { 2418, 10, -4 }, { 7476, 10, -4 }, { 2835, 10, -4 }, { -7744, 10, -4 }, { 16283, 10, -4 }, { 3986, 10, -4 }, { -12347, 10, -4 }, { 6583, 10, -4 }, { 1056, 10, -4 }, { -10824, 10, -4 }, { -14757, 10, -4 }, { -2627, 10, -4 }, { 5114, 10, -4 }, { -1088, 10, -4 }, { 3246, 10, -4 }, { -724, 10, -4 }, { 333, 10, -3 }, { 46, 10, -3 }, { -10133, 10, -4 }, { -3548, 10, -4 }, { -18783, 10, -4 }, { -4148, 10, -4 }, { 14617, 10, -4 }, { 22823, 10, -4 }, { -13435, 10, -4 }, { -3643, 10, -4 }, { 28911, 10, -4 }, { 22439, 10, -4 }, { 10776, 10, -4 }, { 1836, 10, -3 }, { 3262, 10, -4 }, { 7091, 10, -4 }, { -1109, 10, -3 }, { -15898, 10, -4 }, { 15092, 10, -4 }, { 24509, 10, -4 }, { -1709, 10, -3 }, { -1659, 10, -3 }, { 17145, 10, -4 }, { 4588, 10, -4 }, { -11441, 10, -4 }, { -12249, 10, -4 }, { -15475, 10, -4 }, { -24113, 10, -4 }, { -5508, 10, -4 }, { 2438, 10, -4 }, { 7341, 10, -4 }, { -11749, 10, -4 }, { 3995, 10, -4 }, { 3732, 10, -4 }, { -3054, 10, -4 }, { 4218, 10, -4 }, { -29795, 10, -4 }, { -1644, 10, -3 }, { -15336, 10, -4 }, { -1089, 10, -4 }, { -11595, 10, -4 }, { 5412, 10, -4 }, { -2766, 10, -3 }, { -1642, 10, -3 }, { -21266, 10, -4 }, { -5138, 10, -4 }, { 407, 10, -3 }, { -13736, 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 "03967CCA00000001" }, { 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 { 1047306, 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 { 61069, 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 18410008802807300114", "10930396 42 17908681163332489824", "11135609 187 18194113024187934817", "11578080 2 18335705984001594966", "12597179 24 18270962336990480308", "12788726 201 18262794189872761378", "13540713 5 18113605778200698618", "1361 2 18119529834270259436", "14068700 675 18192997247613272468", "14289585 56 17914318315686313975", "14294032 229 18409740568576459576", "14790565 3 18407760343718340356", 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68275, 10, -2 }, { 1268, 10, -2 }, { 706, 10, -2 }, { 14, 10, -1 }, { 1507, 10, -2 }, { 82, 10, -2 }, { 12, 10, -2 }, { -71, 10, -1 }, { 403, 10, -2 }, { -1348, 10, -2 }, { 165, 10, -2 }, { 38, 10, -2 }, { -102, 10, -2 }, { 87, 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 { 1455324, 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 { 3814, 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, 24, 38, 30, 4, 6, 12, 42, 37, 31, 29, 5, 41, 3, 39, 32, 33, 17, 36, 26, 35, 2, 45, 47, 34, 15, 13, 21, 28, 25, 8, 40, 22, 7, 16, 9, 10, 11, 46, 19, 18, 14, 27, 23, 43, 20, 44 } } } } }, 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 { "31", "1 -0.68", "10 -0.18", "13 0.45", "14 -0.33", "15 0.27", "17 0.3", "18 0.3", "2 -0.57", "22 -0.15", "23 0.28", "26 -0.15", "27 0.26", "28 0.57", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.33", "33 0.27", "34 0.27", "35 0.28", "4 -0.81", "5 0.05", "6 -0.66", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "7 -0.81", "8 0.18", "9 0.27" } }, { 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 { 96, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 cation", "5 16 20 21 24 25 rings", "5 5 10 14 19 22 rings", "6 19 22 26 29 30 31 rings", "6 4 8 9 10 13 14 rings", "6 6 8 11 12 17 18 rings" } } }, count { heavy-atom 35, 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 1 } } }