PC-Compounds ::= { { id { id cid 69718183 }, 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 }, element { s, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 13, 15, 19, 11, 19, 42, 14, 15, 52, 7, 8, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 14, 20, 21, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 22, 53, 24, 54, 24, 55, 25, 26, 56, 27, 57, 28, 58, 29, 59, 29, 60, 61 }, order { single, single, double, 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, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -25873, 10, -4 }, { -23604, 10, -4 }, { 29575, 10, -4 }, { 26388, 10, -4 }, { -21904, 10, -4 }, { -8931, 10, -4 }, { 2485, 10, -4 }, { -22804, 10, -4 }, { -699, 10, -3 }, { -8968, 10, -4 }, { 16691, 10, -4 }, { -3463, 10, -4 }, { -3703, 10, -3 }, { -33937, 10, -4 }, { -17418, 10, -4 }, { -3677, 10, -4 }, { 6915, 10, -4 }, { 751, 10, -4 }, { 32113, 10, -4 }, { -49139, 10, -4 }, { -42952, 10, -4 }, { -58156, 10, -4 }, { 41761, 10, -4 }, { -55062, 10, -4 }, { 43726, 10, -4 }, { 48866, 10, -4 }, { 52797, 10, -4 }, { 57938, 10, -4 }, { 59903, 10, -4 }, { 841, 10, -4 }, { 1935, 10, -4 }, { -23972, 10, -4 }, { -30802, 10, -4 }, { -15726, 10, -4 }, { 1674, 10, -4 }, { -5466, 10, -4 }, { 134, 10, -4 }, { -17431, 10, -4 }, { -9759, 10, -4 }, { 18067, 10, -4 }, { 18943, 10, -4 }, { 28394, 10, -4 }, { -11527, 10, -4 }, { -558, 10, -3 }, { 5892, 10, -4 }, { 518, 10, -3 }, { 6662, 10, -4 }, { 17043, 10, -4 }, { 1127, 10, -4 }, { -6335, 10, -4 }, { 10657, 10, -4 }, { -15791, 10, -4 }, { -51818, 10, -4 }, { -41469, 10, -4 }, { -67591, 10, -4 }, { -62096, 10, -4 }, { 38257, 10, -4 }, { 47875, 10, -4 }, { 54321, 10, -4 }, { 63527, 10, -4 }, { 66976, 10, -4 } }, y { { -14613, 10, -4 }, { 36389, 10, -4 }, { -12743, 10, -4 }, { -20678, 10, -4 }, { 1478, 10, -3 }, { -35265, 10, -4 }, { -25167, 10, -4 }, { -28256, 10, -4 }, { -41529, 10, -4 }, { -46674, 10, -4 }, { -30781, 10, -4 }, { 3088, 10, -3 }, { -4357, 10, -4 }, { 8841, 10, -4 }, { 27828, 10, -4 }, { 2889, 10, -3 }, { 21215, 10, -4 }, { 45256, 10, -4 }, { -12371, 10, -4 }, { -9917, 10, -4 }, { 16478, 10, -4 }, { -228, 10, -3 }, { -2276, 10, -4 }, { 10917, 10, -4 }, { 963, 10, -3 }, { -4715, 10, -4 }, { 19099, 10, -4 }, { 4753, 10, -4 }, { 1666, 10, -3 }, { -20885, 10, -4 }, { -16701, 10, -4 }, { -24357, 10, -4 }, { -35608, 10, -4 }, { -47497, 10, -4 }, { -48226, 10, -4 }, { -33894, 10, -4 }, { -52733, 10, -4 }, { -53454, 10, -4 }, { -42716, 10, -4 }, { -38887, 10, -4 }, { -34635, 10, -4 }, { -19368, 10, -4 }, { 35006, 10, -4 }, { 18489, 10, -4 }, { 31793, 10, -4 }, { 10823, 10, -4 }, { 21529, 10, -4 }, { 23879, 10, -4 }, { 46827, 10, -4 }, { 52525, 10, -4 }, { 47585, 10, -4 }, { 8666, 10, -4 }, { -20159, 10, -4 }, { 26729, 10, -4 }, { -6604, 10, -4 }, { 1685, 10, -3 }, { 11732, 10, -4 }, { -13978, 10, -4 }, { 28374, 10, -4 }, { 2829, 10, -4 }, { 24026, 10, -4 } }, z { { 1178, 10, -3 }, { -5861, 10, -4 }, { 16815, 10, -4 }, { -4746, 10, -4 }, { 2952, 10, -4 }, { 103, 10, -3 }, { -2099, 10, -4 }, { 81, 10, -4 }, { 14981, 10, -4 }, { -9382, 10, -4 }, { -1433, 10, -4 }, { 6426, 10, -4 }, { 2293, 10, -4 }, { -996, 10, -4 }, { 436, 10, -4 }, { 21662, 10, -4 }, { 407, 10, -4 }, { 3008, 10, -4 }, { 4804, 10, -4 }, { -183, 10, -3 }, { -8409, 10, -4 }, { -9246, 10, -4 }, { -267, 10, -4 }, { -12535, 10, -4 }, { 6729, 10, -4 }, { -12018, 10, -4 }, { 1972, 10, -4 }, { -16776, 10, -4 }, { -9781, 10, -4 }, { -12084, 10, -4 }, { 4859, 10, -4 }, { -10108, 10, -4 }, { 1578, 10, -4 }, { 17848, 10, -4 }, { 1524, 10, -3 }, { 22682, 10, -4 }, { -8836, 10, -4 }, { -7773, 10, -4 }, { -19569, 10, -4 }, { -8643, 10, -4 }, { 8556, 10, -4 }, { -14602, 10, -4 }, { 26257, 10, -4 }, { 24508, 10, -4 }, { 26147, 10, -4 }, { 3396, 10, -4 }, { -10546, 10, -4 }, { 3607, 10, -4 }, { -7833, 10, -4 }, { 7143, 10, -4 }, { 7074, 10, -4 }, { 8296, 10, -4 }, { 65, 10, -3 }, { -11435, 10, -4 }, { -12448, 10, -4 }, { -18307, 10, -4 }, { 15883, 10, -4 }, { -17597, 10, -4 }, { 7413, 10, -4 }, { -25887, 10, -4 }, { -13478, 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 "0427D0A700000001" }, { 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 { 876404, 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 { 46385, 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 { "10190206 1 18268171832941370764", "10429389 16 17986420844315463022", "10498660 4 18412267259366470602", "10670039 82 18339089190139228118", "10864689 126 18411980252508987740", "11014199 57 17619351347860979042", "11059048 146 17982465801784058992", "11135609 187 18337667525915876665", "11513181 2 18200316506966024838", "12788726 201 18340485577953086736", "13402501 40 18412544340116565321", "13911987 19 18410011022803881679", "13947920 24 18341339959012978488", "14114211 80 18200888300684096555", "14251757 5 18337397148764789558", "14251764 38 18192148187790981123", "14931854 50 18411134714949646511", "14932702 115 18125454243929378528", "15326923 133 17697041705930116200", "15575132 122 18334577919378344573", "16989378 47 17413828242774922877", "16992787 43 18410013192479985629", "19319366 153 17749377166083441706", "20101258 96 17831029287495896963", "20511986 3 17676476272792347212", "20764821 26 18124604072052572594", "23559900 14 18338506556293381121", "437795 96 18124873718816255672", "463206 1 18265621068216392328", "474144 1 17823679902814678914", "50150288 127 16556520175116224697", "508706 21 18193831780574293035", "5171179 24 17624975324087757600", "5265222 85 18334015033992624189", "6036956 94 18261120698346725037", "6371009 1 18194108626014180058", "7288768 16 17676487280282480587", "86090 222 17987215871982620248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57896, 10, -2 }, { 1274, 10, -2 }, { 626, 10, -2 }, { 138, 10, -2 }, { 835, 10, -2 }, { 168, 10, -2 }, { -29, 10, -2 }, { -427, 10, -2 }, { 591, 10, -2 }, { -23, 10, -1 }, { -97, 10, -2 }, { 37, 10, -2 }, { -8, 10, -2 }, { 55, 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 { 1180552, 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 { 3384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 98, 13, 43, 101, 87, 10, 100, 123, 75, 30, 19, 14, 99, 119, 49, 22, 105, 139, 109, 40, 134, 45, 55, 33, 17, 60, 65, 15, 117, 83, 41, 140, 124, 57, 27, 91, 104, 114, 92, 52, 37, 11, 50, 93, 59, 72, 112, 26, 48, 107, 76, 135, 71, 130, 29, 122, 138, 25, 18, 51, 64, 20, 56, 132, 77, 90, 67, 53, 24, 21, 12, 85, 47, 58, 73, 61, 82, 128, 116, 35, 133, 74, 127, 32, 62, 9, 81, 80, 125, 141, 84, 121, 131, 103, 36, 7, 102, 111, 16, 6, 118, 42, 23, 28, 108, 5, 4, 68, 106, 39, 38, 115, 79, 8, 31, 46, 66, 34, 136, 70, 78, 126, 2, 88, 94, 63, 97, 54, 86, 3, 69, 89, 110, 113, 129, 137, 95, 96, 120, 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 { "33", "1 -0.33", "11 0.3", "12 0.06", "13 0.1", "14 0.12", "15 0.57", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.73", "42 0.37", "5 -0.55", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "8 0.23" } }, { 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 { 11, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 9 10 hydrophobe", "4 1 6 7 8 hydrophobe", "4 12 16 17 18 hydrophobe", "6 13 14 20 21 22 24 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 4 } } }