PC-Compounds ::= { { id { id cid 66882210 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 16, 24, 28, 25, 29, 24, 10, 10, 25, 26, 18, 26, 38, 13, 13, 14, 15, 14, 19, 20, 30, 24, 31, 32, 21, 22, 18, 21, 25, 23, 20, 33, 34, 35, 23, 36, 37, 27, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -1829, 10, -4 }, { 37877, 10, -4 }, { -12346, 10, -4 }, { 22801, 10, -4 }, { 58133, 10, -4 }, { 50881, 10, -4 }, { -35313, 10, -4 }, { -59101, 10, -4 }, { -45888, 10, -4 }, { 48988, 10, -4 }, { 26546, 10, -4 }, { 10729, 10, -4 }, { 36027, 10, -4 }, { 13898, 10, -4 }, { 29623, 10, -4 }, { -12612, 10, -4 }, { -24416, 10, -4 }, { -3472, 10, -3 }, { 20209, 10, -4 }, { 32858, 10, -4 }, { -13363, 10, -4 }, { -22916, 10, -4 }, { -3397, 10, -3 }, { 29453, 10, -4 }, { -24889, 10, -4 }, { -56991, 10, -4 }, { -66932, 10, -4 }, { 38755, 10, -4 }, { -11492, 10, -4 }, { 6647, 10, -4 }, { 39395, 10, -4 }, { 22369, 10, -4 }, { 17791, 10, -4 }, { 40143, 10, -4 }, { -5499, 10, -4 }, { -2237, 10, -3 }, { -41486, 10, -4 }, { -45939, 10, -4 }, { -62163, 10, -4 }, { -70617, 10, -4 }, { -75383, 10, -4 }, { 45745, 10, -4 }, { 42567, 10, -4 }, { 28969, 10, -4 }, { -16617, 10, -4 }, { -15781, 10, -4 }, { -929, 10, -4 } }, y { { -28113, 10, -4 }, { 26447, 10, -4 }, { 16892, 10, -4 }, { 21742, 10, -4 }, { -9743, 10, -4 }, { 5351, 10, -4 }, { 17376, 10, -4 }, { -5582, 10, -4 }, { 5298, 10, -4 }, { -4684, 10, -4 }, { -6314, 10, -4 }, { -2228, 10, -3 }, { -10527, 10, -4 }, { -12191, 10, -4 }, { 4466, 10, -4 }, { -19879, 10, -4 }, { 125, 10, -4 }, { -3008, 10, -4 }, { -26492, 10, -4 }, { -20617, 10, -4 }, { -8311, 10, -4 }, { -23011, 10, -4 }, { -14576, 10, -4 }, { 18368, 10, -4 }, { 1214, 10, -3 }, { 3603, 10, -4 }, { 14833, 10, -4 }, { 39981, 10, -4 }, { 28707, 10, -4 }, { -8975, 10, -4 }, { 2536, 10, -4 }, { 4433, 10, -4 }, { -34342, 10, -4 }, { -24005, 10, -4 }, { -6132, 10, -4 }, { -32011, 10, -4 }, { -17729, 10, -4 }, { 13619, 10, -4 }, { 24378, 10, -4 }, { 15071, 10, -4 }, { 13294, 10, -4 }, { 45316, 10, -4 }, { 4027, 10, -3 }, { 44834, 10, -4 }, { 37013, 10, -4 }, { 2685, 10, -3 }, { 31274, 10, -4 } }, z { { 1809, 10, -4 }, { -17825, 10, -4 }, { 18244, 10, -4 }, { -1012, 10, -4 }, { -4027, 10, -4 }, { 10168, 10, -4 }, { 19705, 10, -4 }, { -18976, 10, -4 }, { -277, 10, -3 }, { 2898, 10, -4 }, { -6837, 10, -4 }, { 2032, 10, -4 }, { 2488, 10, -4 }, { -7065, 10, -4 }, { -16726, 10, -4 }, { 72, 10, -3 }, { 7371, 10, -4 }, { -1495, 10, -4 }, { 11357, 10, -4 }, { 11584, 10, -4 }, { 8478, 10, -4 }, { -8147, 10, -4 }, { -9252, 10, -4 }, { -10712, 10, -4 }, { 1561, 10, -3 }, { -11124, 10, -4 }, { -9526, 10, -4 }, { -13255, 10, -4 }, { 26284, 10, -4 }, { -14503, 10, -4 }, { -21316, 10, -4 }, { -24955, 10, -4 }, { 18468, 10, -4 }, { 18911, 10, -4 }, { 15666, 10, -4 }, { -14213, 10, -4 }, { -16342, 10, -4 }, { 3071, 10, -4 }, { -11926, 10, -4 }, { 768, 10, -4 }, { -16292, 10, -4 }, { -1975, 10, -3 }, { -3003, 10, -4 }, { -13885, 10, -4 }, { 21341, 10, -4 }, { 36175, 10, -4 }, { 27445, 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 "03FC8AA200000001" }, { 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 { 1000468, 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 { 50831, 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 { "10670039 82 18059013870071511922", "11513181 2 17557714555510632606", "11640471 11 18410022021846264018", "12166972 35 18265042557474826475", "12236239 1 18338789027538883255", "12788726 201 17989218040150491809", "13583140 156 17821739316516053171", "14468879 13 17531251711812129293", "14931854 50 18199481011351976628", "19026451 147 18060129977014894053", "192875 21 18343304773169560880", "20511986 3 18341598343681165501", "20715895 44 18335694997596531965", "21033648 29 16443070533847890140", "21133410 90 17913458317189402657", "21298829 104 18408318861096908700", "21864079 5 18195837204258076120", "22122407 14 18187937119061315837", "23557571 272 16845571980906267395", "23559900 14 18202566168075906582", "4409770 3 15240335208390314015", "44880168 125 13335001807911144480", "465052 167 9510876242255234095", "474 4 18333453135978921674", "57724786 102 17168430466736772380", "5895379 119 18058751134295400932", "6328613 192 18336276742959986324", "6371009 1 18410852135823968440", "9981440 41 17902231449218853802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53989, 10, -2 }, { 1275, 10, -2 }, { 373, 10, -2 }, { 191, 10, -2 }, { 803, 10, -2 }, { 216, 10, -2 }, { -68, 10, -2 }, { 444, 10, -2 }, { 522, 10, -2 }, { -329, 10, -2 }, { -11, 10, -2 }, { 84, 10, -2 }, { 148, 10, -2 }, { -287, 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 { 1149249, 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 { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 88, 193, 67, 178, 216, 242, 200, 23, 136, 170, 185, 247, 175, 243, 7, 73, 135, 74, 176, 128, 188, 11, 125, 151, 85, 140, 161, 126, 72, 58, 147, 223, 112, 17, 148, 139, 109, 233, 4, 83, 89, 92, 24, 21, 2, 62, 61, 113, 234, 240, 149, 76, 167, 115, 232, 71, 166, 82, 108, 116, 69, 172, 127, 51, 236, 103, 159, 212, 186, 210, 150, 121, 10, 104, 119, 52, 6, 239, 228, 184, 157, 122, 117, 64, 137, 189, 75, 238, 249, 246, 145, 174, 26, 86, 77, 196, 55, 65, 220, 195, 191, 164, 79, 133, 169, 241, 18, 70, 171, 63, 153, 110, 183, 9, 111, 29, 230, 39, 25, 114, 59, 100, 206, 28, 81, 144, 118, 154, 226, 209, 162, 97, 177, 66, 78, 34, 165, 214, 50, 56, 87, 205, 105, 168, 38, 219, 46, 96, 107, 36, 179, 204, 182, 218, 40, 190, 5, 141, 250, 229, 130, 3, 198, 201, 237, 134, 90, 20, 197, 80, 142, 48, 15, 143, 132, 57, 37, 181, 227, 235, 217, 207, 215, 42, 84, 222, 129, 221, 8, 123, 202, 199, 106, 12, 163, 54, 194, 14, 27, 93, 22, 152, 231, 158, 244, 68, 187, 31, 101, 245, 208, 102, 213, 60, 95, 203, 44, 155, 131, 49, 94, 19, 124, 30, 35, 33, 173, 180, 248, 45, 160, 138, 225, 211, 224, 156, 47, 192, 91, 41, 99, 146, 120, 98, 13, 53, 43, 16, 32 } } } } }, 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 { "36", "1 -0.17", "10 0.91", "11 -0.14", "12 0.08", "13 0.13", "14 -0.15", "15 0.2", "16 0.08", "17 0.09", "18 0.12", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 0.63", "26 0.57", "27 0.06", "28 0.28", "29 0.28", "3 -0.43", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.57", "8 -0.57", "9 -0.55" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 11 12 13 14 19 20 rings", "6 16 17 18 21 22 23 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 9 } } }