PC-Compounds ::= { { id { id cid 51439781 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 2, 3, 7, 17, 22, 25, 33, 12, 13, 22, 25, 27, 18, 25, 52, 26, 33, 62, 29, 30, 61, 14, 38, 39, 15, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 20, 23, 19, 22, 48, 21, 49, 50, 28, 32, 24, 30, 26, 51, 29, 34, 31, 33, 53, 54, 31, 55, 35, 56, 57, 58, 59, 60, 36, 63, 37, 64, 37, 65, 66 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 9, top 19, bottom 22, below 48, 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 }, conformers { { x { { -45476, 10, -4 }, { -55171, 10, -4 }, { -422, 10, -2 }, { 28193, 10, -4 }, { 5441, 10, -3 }, { 21616, 10, -4 }, { -49749, 10, -4 }, { 38435, 10, -4 }, { 57053, 10, -4 }, { 5481, 10, -4 }, { 32957, 10, -4 }, { -39774, 10, -4 }, { -63689, 10, -4 }, { -43019, 10, -4 }, { -67271, 10, -4 }, { -57286, 10, -4 }, { -30463, 10, -4 }, { 49828, 10, -4 }, { 46352, 10, -4 }, { -30419, 10, -4 }, { 38338, 10, -4 }, { 37425, 10, -4 }, { -18498, 10, -4 }, { 24313, 10, -4 }, { 50347, 10, -4 }, { -6488, 10, -4 }, { 2863, 10, -3 }, { -1841, 10, -3 }, { 21198, 10, -4 }, { 4337, 10, -3 }, { -6445, 10, -4 }, { -43052, 10, -4 }, { 18436, 10, -4 }, { 1394, 10, -3 }, { 8174, 10, -4 }, { 864, 10, -4 }, { -1952, 10, -4 }, { -39975, 10, -4 }, { -29639, 10, -4 }, { -70712, 10, -4 }, { -64535, 10, -4 }, { -35945, 10, -4 }, { -41814, 10, -4 }, { -67356, 10, -4 }, { -77366, 10, -4 }, { -59621, 10, -4 }, { -58159, 10, -4 }, { 55635, 10, -4 }, { 40774, 10, -4 }, { 55551, 10, -4 }, { -18347, 10, -4 }, { 66219, 10, -4 }, { 23936, 10, -4 }, { 33491, 10, -4 }, { -18192, 10, -4 }, { 53413, 10, -4 }, { 2433, 10, -4 }, { -48235, 10, -4 }, { -49705, 10, -4 }, { -40944, 10, -4 }, { 33777, 10, -4 }, { 4508, 10, -4 }, { 15936, 10, -4 }, { 5967, 10, -4 }, { -7182, 10, -4 }, { -12188, 10, -4 } }, y { { 15179, 10, -4 }, { 23022, 10, -4 }, { 183, 10, -2 }, { 135, 10, -3 }, { 22077, 10, -4 }, { 19311, 10, -4 }, { -1387, 10, -4 }, { 1473, 10, -3 }, { 2572, 10, -4 }, { 20992, 10, -4 }, { -17439, 10, -4 }, { -10916, 10, -4 }, { -4653, 10, -4 }, { -2509, 10, -3 }, { -18735, 10, -4 }, { -29014, 10, -4 }, { 15077, 10, -4 }, { -4832, 10, -4 }, { -18842, 10, -4 }, { 12099, 10, -4 }, { -18792, 10, -4 }, { 3858, 10, -4 }, { 18042, 10, -4 }, { -20875, 10, -4 }, { 14097, 10, -4 }, { 18028, 10, -4 }, { 25109, 10, -4 }, { 12088, 10, -4 }, { -19976, 10, -4 }, { -16705, 10, -4 }, { 15051, 10, -4 }, { 8875, 10, -4 }, { 21471, 10, -4 }, { -23449, 10, -4 }, { -21527, 10, -4 }, { -25023, 10, -4 }, { -24073, 10, -4 }, { -10338, 10, -4 }, { -8585, 10, -4 }, { 241, 10, -3 }, { -3836, 10, -4 }, { -32159, 10, -4 }, { -25765, 10, -4 }, { -19067, 10, -4 }, { -21306, 10, -4 }, { -38903, 10, -4 }, { -29747, 10, -4 }, { -4764, 10, -4 }, { -2408, 10, -3 }, { -2459, 10, -3 }, { 20379, 10, -4 }, { -8, 10, -3 }, { 2676, 10, -3 }, { 34413, 10, -4 }, { 9783, 10, -4 }, { -1482, 10, -3 }, { 14823, 10, -4 }, { 263, 10, -4 }, { 17538, 10, -4 }, { 6165, 10, -4 }, { -16293, 10, -4 }, { 23029, 10, -4 }, { -24232, 10, -4 }, { -20766, 10, -4 }, { -2699, 10, -3 }, { -25296, 10, -4 } }, z { { -6567, 10, -4 }, { 765, 10, -4 }, { -20309, 10, -4 }, { -25937, 10, -4 }, { 5735, 10, -4 }, { 13815, 10, -4 }, { -5506, 10, -4 }, { -9758, 10, -4 }, { -6744, 10, -4 }, { -3242, 10, -4 }, { 22091, 10, -4 }, { -11209, 10, -4 }, { -9726, 10, -4 }, { -6605, 10, -4 }, { -509, 10, -3 }, { -1034, 10, -3 }, { 2714, 10, -4 }, { -16775, 10, -4 }, { -12181, 10, -4 }, { 16342, 10, -4 }, { 598, 10, -4 }, { -18301, 10, -4 }, { -3815, 10, -4 }, { 1814, 10, -4 }, { -2613, 10, -4 }, { 3282, 10, -4 }, { -8477, 10, -4 }, { 2344, 10, -3 }, { 15397, 10, -4 }, { 13233, 10, -4 }, { 1691, 10, -3 }, { 2363, 10, -3 }, { 2166, 10, -4 }, { -7368, 10, -4 }, { 20277, 10, -4 }, { -2631, 10, -4 }, { 10983, 10, -4 }, { -22155, 10, -4 }, { -7877, 10, -4 }, { -5178, 10, -4 }, { -20623, 10, -4 }, { -11081, 10, -4 }, { 4282, 10, -4 }, { 5878, 10, -4 }, { -8482, 10, -4 }, { -6245, 10, -4 }, { -21249, 10, -4 }, { -26042, 10, -4 }, { -20033, 10, -4 }, { -10498, 10, -4 }, { -14427, 10, -4 }, { -3276, 10, -4 }, { -18222, 10, -4 }, { -5349, 10, -4 }, { 3406, 10, -3 }, { 16764, 10, -4 }, { 23072, 10, -4 }, { 19373, 10, -4 }, { 24086, 10, -4 }, { 3405, 10, -3 }, { 32099, 10, -4 }, { -13163, 10, -4 }, { -18015, 10, -4 }, { 30871, 10, -4 }, { -9666, 10, -4 }, { 14435, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0310E8A500000001" }, { 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 { 672577, 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 { 71159, 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 { "11007060 377 18264784331694497172", "11796584 16 18201159871281827149", "12156800 1 17484204769137823130", "12645989 146 17981052916869610382", "1361 2 17968939836966627117", "13617811 41 17822846602593531597", "14040221 299 18201723964018589239", "14840074 17 18338528421823620377", "15001296 14 18268986665019429071", "15082195 135 18342453699541085455", "15297060 5 17774728549845333051", "15721738 202 17632864147965274523", "15799311 1 18340776966241908385", "15968369 153 18127681832980339083", "17492 54 18261401044015256106", "17909252 39 17917715729116799522", "20511986 3 18188199919351009695", "20775438 99 18410298017025278594", "22393880 68 18410853252874005885", "3298306 158 17895205389191394672", "4112364 45 13118294676030968021", "439807 62 18410292532425225711", "463206 1 18408608037150291649", "508706 21 17822303395765914675", "513532 50 17773588511211795250", "6669772 16 17629185293823136912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71104, 10, -2 }, { 1488, 10, -2 }, { 379, 10, -2 }, { 217, 10, -2 }, { 99, 10, -1 }, { 76, 10, -2 }, { 61, 10, -2 }, { 224, 10, -2 }, { -572, 10, -2 }, { 56, 10, -2 }, { 19, 10, -2 }, { -32, 10, -2 }, { 3, 10, -2 }, { -188, 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 { 1533689, 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 { 393, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 65, 60, 77, 55, 90, 7, 43, 92, 69, 96, 24, 113, 86, 88, 101, 114, 45, 85, 103, 87, 105, 10, 17, 56, 116, 70, 27, 41, 89, 58, 102, 94, 95, 112, 99, 122, 119, 98, 5, 28, 32, 64, 107, 20, 66, 26, 93, 118, 46, 51, 39, 74, 104, 109, 15, 23, 33, 84, 3, 76, 100, 117, 16, 50, 22, 115, 48, 29, 123, 62, 52, 120, 68, 49, 72, 121, 14, 111, 81, 31, 44, 54, 8, 4, 38, 37, 19, 61, 83, 79, 21, 34, 73, 82, 59, 25, 18, 9, 40, 67, 57, 71, 80, 12, 30, 75, 53, 35, 13, 42, 78, 47, 97, 36, 106, 110, 11, 63, 2, 108, 91 } } } } }, 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 { "44", "1 1.45", "10 -0.55", "11 0.03", "12 0.36", "13 0.36", "17 -0.01", "18 0.36", "19 0.18", "2 -0.65", "20 -0.14", "21 -0.18", "22 0.57", "23 -0.15", "25 0.69", "26 0.12", "27 0.36", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.3", "31 -0.15", "32 0.14", "33 0.57", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "61 0.27", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 98, 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 { "14", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 11 21 24 29 30 rings", "5 8 9 18 22 25 rings", "6 17 20 23 26 28 31 rings", "6 24 29 34 35 36 37 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }