PC-Compounds ::= { { id { id cid 60265381 }, 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 }, element { s, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 20, 21, 15, 22, 17, 24, 18, 25, 30, 9, 18, 41, 19, 21, 9, 10, 11, 12, 31, 32, 13, 14, 33, 34, 35, 36, 37, 38, 15, 39, 16, 40, 17, 17, 42, 19, 20, 43, 23, 44, 45, 46, 25, 26, 47, 48, 49, 27, 28, 50, 29, 51, 29, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 29915, 10, -4 }, { -47537, 10, -4 }, { -38393, 10, -4 }, { -10752, 10, -4 }, { 2886, 10, -3 }, { -4984, 10, -4 }, { 19431, 10, -4 }, { -24885, 10, -4 }, { -1726, 10, -3 }, { -28571, 10, -4 }, { -3793, 10, -3 }, { -16372, 10, -4 }, { -36487, 10, -4 }, { -2398, 10, -3 }, { -39813, 10, -4 }, { -27305, 10, -4 }, { -35222, 10, -4 }, { -2728, 10, -4 }, { 10342, 10, -4 }, { 14246, 10, -4 }, { 30118, 10, -4 }, { -51816, 10, -4 }, { 41791, 10, -4 }, { -33299, 10, -4 }, { 40819, 10, -4 }, { 54157, 10, -4 }, { 5221, 10, -3 }, { 6555, 10, -3 }, { 64578, 10, -4 }, { 25317, 10, -4 }, { -14479, 10, -4 }, { -23655, 10, -4 }, { -43898, 10, -4 }, { -44261, 10, -4 }, { -35739, 10, -4 }, { -21701, 10, -4 }, { -6811, 10, -4 }, { -14025, 10, -4 }, { -39792, 10, -4 }, { -17799, 10, -4 }, { 2419, 10, -4 }, { -23385, 10, -4 }, { 8895, 10, -4 }, { -57852, 10, -4 }, { -43338, 10, -4 }, { -58305, 10, -4 }, { -2235, 10, -3 }, { -37311, 10, -4 }, { -36793, 10, -4 }, { 55173, 10, -4 }, { 51532, 10, -4 }, { 75174, 10, -4 }, { 73446, 10, -4 }, { 1535, 10, -3 }, { 32381, 10, -4 }, { 2503, 10, -3 } }, y { { 4723, 10, -4 }, { -6666, 10, -4 }, { -3116, 10, -3 }, { 22838, 10, -4 }, { -16301, 10, -4 }, { 21285, 10, -4 }, { 1018, 10, -3 }, { 16858, 10, -4 }, { 26647, 10, -4 }, { 3885, 10, -4 }, { 23789, 10, -4 }, { 14595, 10, -4 }, { 4425, 10, -4 }, { -8408, 10, -4 }, { -7324, 10, -4 }, { -20159, 10, -4 }, { -19616, 10, -4 }, { 19809, 10, -4 }, { 13878, 10, -4 }, { 11691, 10, -4 }, { 523, 10, -3 }, { 6286, 10, -4 }, { 306, 10, -4 }, { -43299, 10, -4 }, { -10273, 10, -4 }, { 6283, 10, -4 }, { -14876, 10, -4 }, { 1681, 10, -4 }, { -8899, 10, -4 }, { -27408, 10, -4 }, { 35692, 10, -4 }, { 30001, 10, -4 }, { 17139, 10, -4 }, { 26851, 10, -4 }, { 32838, 10, -4 }, { 8491, 10, -4 }, { 9708, 10, -4 }, { 24137, 10, -4 }, { 14186, 10, -4 }, { -9381, 10, -4 }, { 18829, 10, -4 }, { -29341, 10, -4 }, { 13747, 10, -4 }, { 4924, 10, -4 }, { 12639, 10, -4 }, { 10998, 10, -4 }, { -43547, 10, -4 }, { -45194, 10, -4 }, { -51455, 10, -4 }, { 14624, 10, -4 }, { -23107, 10, -4 }, { 6352, 10, -4 }, { -12476, 10, -4 }, { -30797, 10, -4 }, { -35638, 10, -4 }, { -24576, 10, -4 } }, z { { -26268, 10, -4 }, { -17738, 10, -4 }, { -8305, 10, -4 }, { -17957, 10, -4 }, { 9425, 10, -4 }, { 4454, 10, -4 }, { -3278, 10, -4 }, { 19102, 10, -4 }, { 9747, 10, -4 }, { 11674, 10, -4 }, { 23737, 10, -4 }, { 31836, 10, -4 }, { 203, 10, -4 }, { 16408, 10, -4 }, { -6537, 10, -4 }, { 9668, 10, -4 }, { -1805, 10, -4 }, { -9167, 10, -4 }, { -13, 10, -1 }, { -26044, 10, -4 }, { -9116, 10, -4 }, { -21906, 10, -4 }, { -2193, 10, -4 }, { -2811, 10, -4 }, { 6844, 10, -4 }, { -4629, 10, -4 }, { 13447, 10, -4 }, { 1975, 10, -4 }, { 11013, 10, -4 }, { 122, 10, -3 }, { 153, 10, -2 }, { 1504, 10, -4 }, { 30095, 10, -4 }, { 15338, 10, -4 }, { 29529, 10, -4 }, { 39225, 10, -4 }, { 29659, 10, -4 }, { 36709, 10, -4 }, { -3135, 10, -4 }, { 25262, 10, -4 }, { 10962, 10, -4 }, { 13906, 10, -4 }, { -35209, 10, -4 }, { -3094, 10, -3 }, { -24693, 10, -4 }, { -14444, 10, -4 }, { -3036, 10, -4 }, { 7203, 10, -4 }, { -9228, 10, -4 }, { -11533, 10, -4 }, { 20511, 10, -4 }, { 102, 10, -4 }, { 16161, 10, -4 }, { 418, 10, -3 }, { 2693, 10, -4 }, { -9344, 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 "039793A500000002" }, { 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 { 1074976, 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 { 50753, 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 { "11135926 11 16590306188101565500", "11513181 2 17987521394550448982", "11552529 35 18272653424496712578", "12166972 35 18043245940793922934", "12553582 1 17823443546664616868", "12596602 18 18342454902537285266", "12633257 1 18270695177140066128", "12788726 201 17169250577451710349", "13383668 40 17843395444103388411", "13583140 156 15482120340625448372", "13782708 43 16701759180757066422", "14068700 675 18198902694269086491", "14251757 17 15430326853240645080", "14508693 111 18267029542838348746", "15183329 4 14562520778532268572", "15361156 5 16660084399544465646", "17857418 61 18186799167470673576", "19315092 285 17977666734002565047", "20511986 3 18261381248331536960", "20775530 9 17693390240630420607", "21049683 118 16769031523759838561", "21223535 225 15502914373249159255", "21304303 282 18057041312257997921", "21458453 9 16414057793783230898", "23559900 14 18268417091915591217", "339767 52 18409724071443291950", "392239 28 18410012118479874504", "4098825 35 16660650691145959629", "4394409 98 18270668870850838327", "46194498 28 13985816020578187476", "463206 1 18050574233454791987", "57527585 103 17533527696376182251", "613672 6 17845944030030149759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5878, 10, -1 }, { 135, 10, -1 }, { 352, 10, -2 }, { 265, 10, -2 }, { 1506, 10, -2 }, { 291, 10, -2 }, { 11, 10, -2 }, { 475, 10, -2 }, { -87, 10, -2 }, { -442, 10, -2 }, { -39, 10, -2 }, { -158, 10, -2 }, { -159, 10, -2 }, { -29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 124233, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3345, 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 { 2, 34, 69, 121, 120, 106, 21, 44, 112, 67, 57, 135, 90, 117, 56, 25, 111, 41, 65, 58, 102, 45, 134, 52, 88, 31, 101, 93, 63, 26, 116, 7, 77, 119, 46, 35, 136, 50, 61, 107, 128, 81, 40, 115, 73, 30, 37, 95, 60, 64, 79, 103, 114, 85, 72, 9, 109, 84, 47, 127, 100, 14, 17, 122, 125, 86, 36, 78, 87, 124, 76, 19, 39, 28, 66, 70, 91, 49, 80, 13, 18, 54, 131, 22, 105, 118, 110, 8, 38, 75, 113, 108, 62, 24, 133, 130, 51, 53, 5, 89, 98, 104, 99, 129, 123, 82, 16, 94, 33, 97, 132, 42, 96, 32, 55, 20, 74, 43, 23, 68, 59, 71, 27, 83, 48, 10, 126, 92, 11, 29, 15, 1, 12, 3, 4, 6 } } } } }, 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 { "37", "1 -0.08", "10 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 0.72", "19 0.14", "2 -0.36", "20 -0.11", "21 0.33", "22 0.28", "23 0.05", "24 0.28", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.57", "8 0.14", "9 0.3" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 8 11 12 hydrophobe", "5 1 7 19 20 21 rings", "6 10 13 14 15 16 17 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }