PC-Compounds ::= { { id { id cid 46367539 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 13, 16, 33, 10, 11, 13, 12, 16, 44, 14, 15, 24, 33, 56, 9, 17, 18, 35, 12, 20, 16, 36, 37, 15, 21, 22, 14, 19, 23, 38, 39, 40, 41, 42, 43, 24, 28, 25, 45, 27, 46, 26, 47, 29, 48, 30, 26, 49, 50, 29, 51, 31, 52, 53, 32, 54, 32, 55, 57, 34, 58, 59, 60 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, 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, 57, 58, 59, 60 }, conformers { { x { { 13984, 10, -4 }, { -1841, 10, -3 }, { 73279, 10, -4 }, { 1248, 10, -4 }, { -34011, 10, -4 }, { 24386, 10, -4 }, { 50373, 10, -4 }, { -57021, 10, -4 }, { -57699, 10, -4 }, { -107, 10, -2 }, { 1234, 10, -4 }, { -46442, 10, -4 }, { 12667, 10, -4 }, { 24495, 10, -4 }, { 12928, 10, -4 }, { -21281, 10, -4 }, { -66154, 10, -4 }, { -60192, 10, -4 }, { 3667, 10, -3 }, { -69863, 10, -4 }, { -9968, 10, -4 }, { -47349, 10, -4 }, { 1329, 10, -3 }, { 49043, 10, -4 }, { -70771, 10, -4 }, { -59513, 10, -4 }, { -9497, 10, -4 }, { 35574, 10, -4 }, { 214, 10, -3 }, { 60322, 10, -4 }, { 46853, 10, -4 }, { 59228, 10, -4 }, { 61967, 10, -4 }, { 59189, 10, -4 }, { -47025, 10, -4 }, { -14176, 10, -4 }, { -8354, 10, -4 }, { -76748, 10, -4 }, { -63784, 10, -4 }, { -64809, 10, -4 }, { -70518, 10, -4 }, { -5879, 10, -3 }, { -53551, 10, -4 }, { -34349, 10, -4 }, { -78776, 10, -4 }, { -19277, 10, -4 }, { -38904, 10, -4 }, { 22336, 10, -4 }, { -80246, 10, -4 }, { -60243, 10, -4 }, { -18227, 10, -4 }, { 26017, 10, -4 }, { 2536, 10, -4 }, { 7025, 10, -3 }, { 46005, 10, -4 }, { 41845, 10, -4 }, { 68002, 10, -4 }, { 68509, 10, -4 }, { 52251, 10, -4 }, { 54827, 10, -4 } }, y { { 16924, 10, -4 }, { 14858, 10, -4 }, { -8548, 10, -4 }, { -701, 10, -4 }, { 5708, 10, -4 }, { -7753, 10, -4 }, { -6713, 10, -4 }, { -11401, 10, -4 }, { 1224, 10, -4 }, { 2909, 10, -4 }, { -12446, 10, -4 }, { 9273, 10, -4 }, { 7194, 10, -4 }, { 3054, 10, -4 }, { -15753, 10, -4 }, { 8621, 10, -4 }, { -11013, 10, -4 }, { -23854, 10, -4 }, { 11487, 10, -4 }, { 4907, 10, -4 }, { -20846, 10, -4 }, { 21007, 10, -4 }, { -27364, 10, -4 }, { 6479, 10, -4 }, { 16642, 10, -4 }, { 24692, 10, -4 }, { -32379, 10, -4 }, { 24696, 10, -4 }, { -35651, 10, -4 }, { 1468, 10, -3 }, { 32898, 10, -4 }, { 2789, 10, -3 }, { -13214, 10, -4 }, { -27506, 10, -4 }, { -13367, 10, -4 }, { -5765, 10, -4 }, { 10728, 10, -4 }, { -10401, 10, -4 }, { -237, 10, -3 }, { -20045, 10, -4 }, { -23833, 10, -4 }, { -32982, 10, -4 }, { -2443, 10, -3 }, { -565, 10, -4 }, { -1187, 10, -4 }, { -18816, 10, -4 }, { 27698, 10, -4 }, { -29991, 10, -4 }, { 19521, 10, -4 }, { 33866, 10, -4 }, { -38801, 10, -4 }, { 2873, 10, -3 }, { -44616, 10, -4 }, { 11604, 10, -4 }, { 43179, 10, -4 }, { -12257, 10, -4 }, { 34288, 10, -4 }, { -32428, 10, -4 }, { -2772, 10, -3 }, { -32911, 10, -4 } }, z { { 13194, 10, -4 }, { -7111, 10, -4 }, { 1087, 10, -3 }, { 4771, 10, -4 }, { 7881, 10, -4 }, { -9768, 10, -4 }, { 5625, 10, -4 }, { 11841, 10, -4 }, { 3874, 10, -4 }, { 12317, 10, -4 }, { -324, 10, -3 }, { 2135, 10, -4 }, { 5863, 10, -4 }, { -2642, 10, -4 }, { -10177, 10, -4 }, { 3053, 10, -4 }, { 24227, 10, -4 }, { 3366, 10, -4 }, { -284, 10, -3 }, { -1872, 10, -4 }, { -4308, 10, -4 }, { -5353, 10, -4 }, { -18029, 10, -4 }, { 1204, 10, -4 }, { -9359, 10, -4 }, { -111, 10, -2 }, { -12161, 10, -4 }, { -7185, 10, -4 }, { -19017, 10, -4 }, { 905, 10, -4 }, { -7484, 10, -4 }, { -3439, 10, -4 }, { 10013, 10, -4 }, { 13948, 10, -4 }, { 15739, 10, -4 }, { 18027, 10, -4 }, { 19632, 10, -4 }, { 21517, 10, -4 }, { 30531, 10, -4 }, { 3028, 10, -3 }, { -283, 10, -4 }, { 9262, 10, -4 }, { -5332, 10, -4 }, { 15827, 10, -4 }, { -663, 10, -4 }, { 885, 10, -4 }, { -6667, 10, -4 }, { -2347, 10, -3 }, { -1382, 10, -3 }, { -16868, 10, -4 }, { -12889, 10, -4 }, { -10435, 10, -4 }, { -2513, 10, -3 }, { 3851, 10, -4 }, { -10882, 10, -4 }, { 5656, 10, -4 }, { -3683, 10, -4 }, { 16864, 10, -4 }, { 22399, 10, -4 }, { 5499, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3833300000001" }, { 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 { 1193419, 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 { 55851, 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 { "10835480 77 18338516340650647517", "11135926 11 17988932141647285067", "11488393 25 18198917919975948355", "11578080 2 17700961404974966672", "11719270 70 18201152165835925014", "11991303 11 18271243936331637543", "12107183 9 18410846634899244674", "12128747 34 16879623778967340064", "12422481 6 18334010605395389247", "12977781 61 17969247601517512227", "13383668 362 18268413794261130834", "13782708 43 18040720242325545034", "13911987 19 18202010961969534329", "14068700 675 13479408431357061735", "14117953 113 18271807874902295302", "15131766 46 17752774799581101268", "15183329 4 16630809923924873749", "15849732 13 18339636755546188042", "16728300 4 17682378279696589082", "19315958 150 17988915666764862554", "19319366 153 17917425389454015799", "19611394 137 17968671544093406305", "21781055 127 17202786829846111042", "21792964 463 17679315310467872260", "22149856 69 17560260062879733403", "23559900 14 18194406585365360687", "23569917 315 18059861631991487926", "249057 3 18341894100479131028", "3178227 256 18201165429053313417", "4073 2 17603310370753806689", "4144715 1 17822866375752439593", "6371009 1 18201434740572417344", "77296 10 17894915118037038699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 2031, 10, -2 }, { 39, 10, -1 }, { 153, 10, -2 }, { 838, 10, -2 }, { 118, 10, -2 }, { 18, 10, -2 }, { -623, 10, -2 }, { 567, 10, -2 }, { -232, 10, -2 }, { -182, 10, -2 }, { 78, 10, -2 }, { 101, 10, -2 }, { 31, 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 { 1438404, 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 { 3576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 127, 103, 101, 106, 102, 33, 125, 130, 10, 67, 61, 115, 124, 36, 54, 94, 119, 5, 81, 23, 111, 50, 51, 107, 126, 29, 60, 53, 64, 89, 116, 122, 108, 26, 9, 128, 38, 14, 83, 88, 104, 109, 114, 35, 56, 28, 55, 22, 18, 112, 93, 71, 99, 12, 87, 13, 47, 85, 75, 118, 100, 11, 78, 113, 45, 7, 25, 76, 131, 92, 49, 24, 32, 62, 65, 4, 121, 40, 52, 15, 44, 41, 3, 16, 84, 6, 42, 34, 86, 31, 68, 17, 43, 2, 90, 77, 37, 72, 79, 58, 80, 74, 20, 98, 129, 91, 110, 73, 39, 105, 27, 95, 30, 21, 123, 63, 66, 117, 8, 82, 59, 120, 48, 70, 97, 96, 46, 69, 57 } } } } }, 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 { "46", "1 -0.57", "10 0.36", "11 0.12", "12 0.12", "13 0.63", "14 0.36", "15 0.18", "16 0.57", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.57", "34 0.06", "4 -0.48", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "6 -0.63", "7 -0.55", "8 0.14", "9 -0.14" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 8 17 18 hydrophobe", "6 11 15 21 23 27 29 rings", "6 19 24 28 30 31 32 rings", "6 4 6 11 13 14 15 rings", "6 9 12 20 22 25 26 rings" } } }, count { heavy-atom 34, 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 10 } } }