PC-Compounds ::= { { id { id cid 68883492 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 16, 23, 32, 9, 15, 48, 10, 16, 49, 15, 17, 16, 20, 50, 15, 18, 17, 27, 28, 11, 12, 38, 13, 14, 39, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 19, 19, 21, 22, 23, 24, 25, 51, 26, 52, 29, 30, 53, 26, 54, 55, 56, 57, 58, 59, 60, 61, 31, 62, 31, 63, 64, 33, 34, 35, 65, 36, 66, 37, 67, 37, 68, 69 }, order { double, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 28019, 10, -4 }, { 5525, 10, -3 }, { -31008, 10, -4 }, { 14163, 10, -4 }, { -43624, 10, -4 }, { 36861, 10, -4 }, { -54013, 10, -4 }, { -56634, 10, -4 }, { -1861, 10, -3 }, { 1676, 10, -4 }, { -7787, 10, -4 }, { -14431, 10, -4 }, { -2777, 10, -4 }, { -9163, 10, -4 }, { -43421, 10, -4 }, { 26642, 10, -4 }, { -55903, 10, -4 }, { -66126, 10, -4 }, { -67627, 10, -4 }, { 50825, 10, -4 }, { -77636, 10, -4 }, { -80342, 10, -4 }, { 59751, 10, -4 }, { 55645, 10, -4 }, { -90316, 10, -4 }, { -91674, 10, -4 }, { -57974, 10, -4 }, { -55966, 10, -4 }, { 73496, 10, -4 }, { 69391, 10, -4 }, { 78317, 10, -4 }, { 58861, 10, -4 }, { 58024, 10, -4 }, { 63335, 10, -4 }, { 61664, 10, -4 }, { 66974, 10, -4 }, { 66139, 10, -4 }, { -20098, 10, -4 }, { 3498, 10, -4 }, { 699, 10, -4 }, { -1152, 10, -3 }, { -22679, 10, -4 }, { -6539, 10, -4 }, { 5456, 10, -4 }, { -10767, 10, -4 }, { -17551, 10, -4 }, { -5364, 10, -4 }, { -30772, 10, -4 }, { 13898, 10, -4 }, { 3403, 10, -3 }, { -76846, 10, -4 }, { -81726, 10, -4 }, { 49429, 10, -4 }, { -99111, 10, -4 }, { -101514, 10, -4 }, { -61309, 10, -4 }, { -65295, 10, -4 }, { -48354, 10, -4 }, { -55103, 10, -4 }, { -47225, 10, -4 }, { -64928, 10, -4 }, { 80597, 10, -4 }, { 73159, 10, -4 }, { 8902, 10, -3 }, { 54405, 10, -4 }, { 64008, 10, -4 }, { 60975, 10, -4 }, { 70457, 10, -4 }, { 68964, 10, -4 } }, y { { 33025, 10, -4 }, { -8703, 10, -4 }, { 97, 10, -2 }, { 15131, 10, -4 }, { -7723, 10, -4 }, { 1197, 10, -3 }, { 12581, 10, -4 }, { -25279, 10, -4 }, { 2452, 10, -4 }, { 22186, 10, -4 }, { 8003, 10, -4 }, { 3025, 10, -4 }, { 21816, 10, -4 }, { 16756, 10, -4 }, { 4606, 10, -4 }, { 21209, 10, -4 }, { -12301, 10, -4 }, { 77, 10, -2 }, { -5078, 10, -4 }, { 14126, 10, -4 }, { 15231, 10, -4 }, { -10078, 10, -4 }, { 3742, 10, -4 }, { 26786, 10, -4 }, { 10329, 10, -4 }, { -2339, 10, -4 }, { -36865, 10, -4 }, { -27017, 10, -4 }, { 6017, 10, -4 }, { 29063, 10, -4 }, { 18678, 10, -4 }, { -19206, 10, -4 }, { -17793, 10, -4 }, { -31204, 10, -4 }, { -28379, 10, -4 }, { -41789, 10, -4 }, { -40377, 10, -4 }, { -8046, 10, -4 }, { 32663, 10, -4 }, { 1044, 10, -4 }, { 8562, 10, -4 }, { 182, 10, -4 }, { -4421, 10, -4 }, { 24836, 10, -4 }, { 29184, 10, -4 }, { 23831, 10, -4 }, { 16135, 10, -4 }, { 1915, 10, -3 }, { 5146, 10, -4 }, { 2521, 10, -4 }, { 25177, 10, -4 }, { -19943, 10, -4 }, { 35343, 10, -4 }, { 16436, 10, -4 }, { -6165, 10, -4 }, { -45674, 10, -4 }, { -35108, 10, -4 }, { -39246, 10, -4 }, { -37571, 10, -4 }, { -21842, 10, -4 }, { -23, 10, -1 }, { -1927, 10, -4 }, { 38917, 10, -4 }, { 20457, 10, -4 }, { -8627, 10, -4 }, { -32357, 10, -4 }, { -27296, 10, -4 }, { -51132, 10, -4 }, { -48623, 10, -4 } }, z { { 197, 10, -4 }, { -10548, 10, -4 }, { 8901, 10, -4 }, { -4514, 10, -4 }, { 293, 10, -4 }, { -5244, 10, -4 }, { 8073, 10, -4 }, { -8441, 10, -4 }, { 6909, 10, -4 }, { -273, 10, -3 }, { 16192, 10, -4 }, { -7805, 10, -4 }, { 11905, 10, -4 }, { -12078, 10, -4 }, { 561, 10, -3 }, { -2882, 10, -4 }, { -2793, 10, -4 }, { 4874, 10, -4 }, { -755, 10, -4 }, { -4626, 10, -4 }, { 7064, 10, -4 }, { -4061, 10, -4 }, { -728, 10, -3 }, { -1301, 10, -4 }, { 3803, 10, -4 }, { -1765, 10, -4 }, { 108, 10, -4 }, { -22779, 10, -4 }, { -6611, 10, -4 }, { -631, 10, -4 }, { -3286, 10, -4 }, { -2289, 10, -4 }, { 11563, 10, -4 }, { -7818, 10, -4 }, { 19886, 10, -4 }, { 504, 10, -4 }, { 14356, 10, -4 }, { 9763, 10, -4 }, { -5433, 10, -4 }, { 16318, 10, -4 }, { 26492, 10, -4 }, { -14439, 10, -4 }, { -9457, 10, -4 }, { 18495, 10, -4 }, { 13385, 10, -4 }, { -12256, 10, -4 }, { -22348, 10, -4 }, { 12546, 10, -4 }, { -6323, 10, -4 }, { -7716, 10, -4 }, { 11412, 10, -4 }, { -8398, 10, -4 }, { 895, 10, -4 }, { 5629, 10, -4 }, { -4298, 10, -4 }, { -5478, 10, -4 }, { 8067, 10, -4 }, { 4763, 10, -4 }, { -25575, 10, -4 }, { -26884, 10, -4 }, { -27617, 10, -4 }, { -8756, 10, -4 }, { 1952, 10, -4 }, { -2788, 10, -4 }, { 16138, 10, -4 }, { -18601, 10, -4 }, { 30671, 10, -4 }, { -3802, 10, -4 }, { 20835, 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 "041B142400000001" }, { 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 { 1367957, 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 { 55907, 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 { "10580692 12 18411139143309542925", "11103572 155 18410572903157764407", "11181472 205 18334583425295446116", "11331351 85 18187368731595506973", "11719270 70 17560807627779758949", "12047536 79 16702012089515946832", "12664476 115 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17704353269355166423", "9831232 110 17968670409762947544", "99344 41 18341333374443231862", "9962374 69 18336263458536839002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71982, 10, -2 }, { 3226, 10, -2 }, { 472, 10, -2 }, { 133, 10, -2 }, { 2136, 10, -2 }, { 42, 10, -1 }, { 6, 10, -2 }, { 1197, 10, -2 }, { -43, 10, -2 }, { -976, 10, -2 }, { 25, 10, -2 }, { -26, 10, -2 }, { 76, 10, -2 }, { -434, 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 { 1561184, 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 { 3895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 101, 82, 9, 71, 47, 54, 89, 77, 16, 68, 18, 8, 56, 48, 15, 75, 92, 87, 14, 32, 38, 60, 35, 84, 69, 94, 2, 21, 90, 36, 98, 79, 78, 28, 91, 63, 40, 74, 97, 7, 85, 86, 57, 72, 58, 39, 93, 41, 13, 25, 19, 49, 29, 76, 50, 51, 83, 102, 6, 64, 80, 100, 45, 88, 81, 62, 52, 73, 31, 17, 53, 33, 24, 55, 22, 96, 4, 46, 12, 65, 34, 59, 23, 10, 20, 99, 26, 37, 3, 30, 27, 103, 5, 66, 11, 42, 44, 43, 61, 67, 70, 95 } } } } }, 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 { "48", "1 -0.57", "10 0.3", "15 0.72", "16 0.69", "17 0.41", "18 0.31", "2 -0.17", "20 0.12", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.73", "48 0.4", "49 0.37", "5 -0.62", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.55", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 -0.84", "9 0.37" } }, { 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 { 102, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 donor", "4 3 5 7 15 cation", "6 18 19 21 22 25 26 rings", "6 20 23 24 29 30 31 rings", "6 32 33 34 35 36 37 rings", "6 5 7 15 17 18 19 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }