PC-Compounds ::= { { id { id cid 71298179 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 18, 23, 21, 22, 23, 28, 26, 29, 19, 56, 29, 33, 22, 59, 24, 62, 25, 63, 27, 64, 30, 65, 31, 66, 32, 67, 34, 71, 35, 72, 36, 20, 36, 53, 19, 20, 38, 21, 39, 22, 40, 26, 41, 42, 24, 43, 25, 44, 27, 45, 46, 47, 28, 48, 34, 49, 30, 50, 31, 51, 32, 52, 33, 54, 35, 55, 57, 58, 60, 61, 37, 68, 69, 70 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 19, bottom 20, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 21, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 17, top 22, bottom 18, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 26, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 7, bottom 20, below 42, parity any, type tetrahedral }, tetrahedral { center 23, above 1, top 24, bottom 3, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 8, top 23, bottom 25, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 9, top 27, bottom 24, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 28, bottom 25, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 27, bottom 34, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 30, bottom 6, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 11, top 29, bottom 31, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 33, bottom 31, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 32, bottom 35, below 55, 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 }, conformers { { x { { 2283, 10, -3 }, { -10247, 10, -4 }, { 34163, 10, -4 }, { -26446, 10, -4 }, { 6053, 10, -4 }, { -49292, 10, -4 }, { 7333, 10, -4 }, { 4589, 10, -3 }, { 62608, 10, -4 }, { 47186, 10, -4 }, { -32087, 10, -4 }, { -58495, 10, -4 }, { -66965, 10, -4 }, { 40545, 10, -4 }, { -70569, 10, -4 }, { 16171, 10, -4 }, { 23426, 10, -4 }, { 15084, 10, -4 }, { 2339, 10, -4 }, { 11583, 10, -4 }, { -7632, 10, -4 }, { 1427, 10, -4 }, { 35676, 10, -4 }, { 43322, 10, -4 }, { 56601, 10, -4 }, { -21055, 10, -4 }, { 54542, 10, -4 }, { 46674, 10, -4 }, { -39065, 10, -4 }, { -41692, 10, -4 }, { -55743, 10, -4 }, { -66228, 10, -4 }, { -62327, 10, -4 }, { 43577, 10, -4 }, { -71971, 10, -4 }, { 24676, 10, -4 }, { 38107, 10, -4 }, { 20711, 10, -4 }, { -2062, 10, -4 }, { 6992, 10, -4 }, { -371, 10, -3 }, { -1687, 10, -4 }, { 40926, 10, -4 }, { 37258, 10, -4 }, { 63501, 10, -4 }, { -19737, 10, -4 }, { -27934, 10, -4 }, { 64204, 10, -4 }, { 52338, 10, -4 }, { -38633, 10, -4 }, { -40226, 10, -4 }, { -56197, 10, -4 }, { 30925, 10, -4 }, { -76132, 10, -4 }, { -62004, 10, -4 }, { 9965, 10, -4 }, { 34971, 10, -4 }, { 52251, 10, -4 }, { 2525, 10, -4 }, { -69868, 10, -4 }, { -82348, 10, -4 }, { 5121, 10, -3 }, { 70962, 10, -4 }, { 3805, 10, -3 }, { -33165, 10, -4 }, { -67503, 10, -4 }, { -58805, 10, -4 }, { 45955, 10, -4 }, { 38382, 10, -4 }, { 39876, 10, -4 }, { 38636, 10, -4 }, { -76828, 10, -4 } }, y { { -1767, 10, -4 }, { -19539, 10, -4 }, { 12051, 10, -4 }, { 149, 10, -3 }, { 13493, 10, -4 }, { -691, 10, -4 }, { -2939, 10, -3 }, { -228, 10, -3 }, { 2114, 10, -3 }, { 35274, 10, -4 }, { 22567, 10, -4 }, { 20835, 10, -4 }, { -2873, 10, -4 }, { 18159, 10, -4 }, { -4319, 10, -4 }, { -44497, 10, -4 }, { -30139, 10, -4 }, { -7474, 10, -4 }, { 834, 10, -4 }, { -21903, 10, -4 }, { -62, 10, -2 }, { -27779, 10, -4 }, { 2362, 10, -4 }, { 8211, 10, -4 }, { 1426, 10, -3 }, { 1044, 10, -4 }, { 23829, 10, -4 }, { 16784, 10, -4 }, { 8152, 10, -4 }, { 12598, 10, -4 }, { 18451, 10, -4 }, { 9018, 10, -4 }, { 5262, 10, -4 }, { 26058, 10, -4 }, { -4789, 10, -4 }, { -40759, 10, -4 }, { -47475, 10, -4 }, { -7521, 10, -4 }, { 2683, 10, -4 }, { -21753, 10, -4 }, { -6543, 10, -4 }, { -37702, 10, -4 }, { -6457, 10, -4 }, { 15655, 10, -4 }, { 6235, 10, -4 }, { 11195, 10, -4 }, { -4447, 10, -4 }, { 27465, 10, -4 }, { 812, 10, -3 }, { 1696, 10, -3 }, { 4294, 10, -4 }, { 28172, 10, -4 }, { -28364, 10, -4 }, { 1368, 10, -3 }, { 14276, 10, -4 }, { 11991, 10, -4 }, { 32494, 10, -4 }, { 32244, 10, -4 }, { -36559, 10, -4 }, { -15007, 10, -4 }, { -2235, 10, -4 }, { -9076, 10, -4 }, { 24964, 10, -4 }, { 32512, 10, -4 }, { 30064, 10, -4 }, { 24448, 10, -4 }, { -7969, 10, -4 }, { -4049, 10, -3 }, { -56231, 10, -4 }, { -50706, 10, -4 }, { 24267, 10, -4 }, { -1076, 10, -3 } }, z { { -7539, 10, -4 }, { 9612, 10, -4 }, { 7479, 10, -4 }, { 1554, 10, -4 }, { 10222, 10, -4 }, { 5824, 10, -4 }, { 22032, 10, -4 }, { -24117, 10, -4 }, { -21173, 10, -4 }, { -2862, 10, -4 }, { -16632, 10, -4 }, { -28303, 10, -4 }, { -16509, 10, -4 }, { 3567, 10, -3 }, { 25996, 10, -4 }, { -18343, 10, -4 }, { -1516, 10, -4 }, { 3027, 10, -4 }, { 4821, 10, -4 }, { -699, 10, -4 }, { 14107, 10, -4 }, { 915, 10, -3 }, { -2886, 10, -4 }, { -14783, 10, -4 }, { -10235, 10, -4 }, { 14637, 10, -4 }, { 1512, 10, -4 }, { 12619, 10, -4 }, { 1259, 10, -4 }, { -13146, 10, -4 }, { -14526, 10, -4 }, { -8619, 10, -4 }, { 572, 10, -3 }, { 24311, 10, -4 }, { 11909, 10, -4 }, { -1031, 10, -3 }, { -9263, 10, -4 }, { 12476, 10, -4 }, { -5049, 10, -4 }, { -10682, 10, -4 }, { 24354, 10, -4 }, { 5689, 10, -4 }, { 1029, 10, -4 }, { -20069, 10, -4 }, { -7343, 10, -4 }, { 18554, 10, -4 }, { 21174, 10, -4 }, { 517, 10, -3 }, { 1629, 10, -3 }, { 7817, 10, -4 }, { -20147, 10, -4 }, { -946, 10, -3 }, { 5107, 10, -4 }, { -8958, 10, -4 }, { 11985, 10, -4 }, { 18997, 10, -4 }, { 22212, 10, -4 }, { 26819, 10, -4 }, { 26505, 10, -4 }, { 8587, 10, -4 }, { 9544, 10, -4 }, { -19636, 10, -4 }, { -17987, 10, -4 }, { -47, 10, -2 }, { -10534, 10, -4 }, { -28902, 10, -4 }, { -15123, 10, -4 }, { -12298, 10, -4 }, { -15805, 10, -4 }, { 1035, 10, -4 }, { 4299, 10, -3 }, { 29721, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC8300000001" }, { 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 { 1008506, 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 { 152481, 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 { "11093857 51 18336280010992281516", "11135926 11 18273496762721276303", "11331351 85 16979570356743104082", "11796584 16 13398636043405895261", "12730499 353 18412272730669404946", "131258 43 17699579039876278246", "13540713 4 18043273325716854083", "13773456 73 17894624833839531315", "13911987 19 18341623671325356208", "14068700 686 18261954051162235357", "14294032 229 18188494700184109563", "15183329 4 16487256569390685765", "173720 79 17313094272107144001", "17909252 39 18197777696093963602", "19304144 158 18261662723514554325", "20554085 129 18342733049141169482", "21033648 29 18127691746018131072", "21304303 282 17626069269844613118", "21968339 14 18271521997214957622", "22149856 69 17969807228210062361", "23522609 53 17417269658198097369", "23559900 14 17461429223392950883", "376196 1 18336543910757400082", "44317340 157 18338520721105222029", "45266715 3 17847056710592046928", "46194498 28 18265054630870846495", "6669772 16 18130494314888467250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66255, 10, -2 }, { 1839, 10, -2 }, { 465, 10, -2 }, { 255, 10, -2 }, { 2586, 10, -2 }, { 613, 10, -2 }, { 56, 10, -2 }, { -1256, 10, -2 }, { -395, 10, -2 }, { -884, 10, -2 }, { -116, 10, -2 }, { -8, 10, -2 }, { -107, 10, -2 }, { 369, 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 { 1364653, 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 { 3703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 41, 44, 25, 13, 15, 58, 26, 54, 38, 47, 10, 14, 57, 9, 6, 40, 51, 49, 33, 45, 21, 46, 24, 18, 43, 59, 22, 53, 50, 35, 19, 23, 27, 32, 48, 4, 36, 42, 17, 11, 16, 7, 31, 29, 34, 39, 55, 28, 8, 30, 12, 56, 5, 20, 37, 52, 2, 3 } } } } }, 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 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "21 0.28", "22 0.56", "23 0.56", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.68", "53 0.37", "56 0.4", "59 0.4", "6 -0.56", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.4", "72 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 126, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 18 19 20 21 22 rings", "6 3 23 24 25 27 28 rings", "6 6 29 30 31 32 33 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }