PC-Compounds ::= { { id { id cid 51625383 }, 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 }, element { o, o, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 30, 23, 31, 29, 32, 10, 11, 12, 13, 14, 17, 8, 16, 20, 9, 16, 9, 13, 34, 35, 14, 36, 37, 15, 16, 33, 38, 39, 40, 41, 18, 19, 42, 43, 44, 21, 45, 22, 46, 24, 47, 48, 23, 23, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 16, bottom 15, below 33, parity counterclockwise, 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 }, conformers { { x { { -34534, 10, -4 }, { -56511, 10, -4 }, { 57028, 10, -4 }, { -2674, 10, -4 }, { 9769, 10, -4 }, { 5554, 10, -4 }, { -202, 10, -3 }, { 7791, 10, -4 }, { 3141, 10, -4 }, { 10903, 10, -4 }, { -5596, 10, -4 }, { -4377, 10, -4 }, { 12708, 10, -4 }, { -3804, 10, -4 }, { -18345, 10, -4 }, { -423, 10, -4 }, { 11457, 10, -4 }, { -20122, 10, -4 }, { -29373, 10, -4 }, { 9343, 10, -4 }, { -32927, 10, -4 }, { -42178, 10, -4 }, { -43955, 10, -4 }, { 22052, 10, -4 }, { 22024, 10, -4 }, { 33837, 10, -4 }, { 33778, 10, -4 }, { 45591, 10, -4 }, { 45561, 10, -4 }, { -22747, 10, -4 }, { -67236, 10, -4 }, { 56282, 10, -4 }, { 2618, 10, -4 }, { 18416, 10, -4 }, { 13158, 10, -4 }, { -15972, 10, -4 }, { 88, 10, -3 }, { 2309, 10, -3 }, { 6258, 10, -4 }, { -11326, 10, -4 }, { -5632, 10, -4 }, { 4636, 10, -4 }, { 21729, 10, -4 }, { 9696, 10, -4 }, { -11225, 10, -4 }, { -28177, 10, -4 }, { 911, 10, -4 }, { 10652, 10, -4 }, { -50269, 10, -4 }, { 12923, 10, -4 }, { 34075, 10, -4 }, { 33047, 10, -4 }, { 54744, 10, -4 }, { -17836, 10, -4 }, { -15933, 10, -4 }, { -2588, 10, -3 }, { -66358, 10, -4 }, { -68236, 10, -4 }, { -76473, 10, -4 }, { 6629, 10, -3 }, { 49554, 10, -4 }, { 53663, 10, -4 } }, y { { 22491, 10, -4 }, { 13031, 10, -4 }, { 11818, 10, -4 }, { -19628, 10, -4 }, { -41875, 10, -4 }, { 9902, 10, -4 }, { -9013, 10, -4 }, { 10153, 10, -4 }, { -1443, 10, -4 }, { -24039, 10, -4 }, { -22528, 10, -4 }, { -5391, 10, -4 }, { -38963, 10, -4 }, { -37455, 10, -4 }, { -427, 10, -4 }, { -1804, 10, -4 }, { -56117, 10, -4 }, { 8864, 10, -4 }, { -5168, 10, -4 }, { 20981, 10, -4 }, { 13416, 10, -4 }, { -618, 10, -4 }, { 8675, 10, -4 }, { 18544, 10, -4 }, { 19457, 10, -4 }, { 15372, 10, -4 }, { 172, 10, -2 }, { 13115, 10, -4 }, { 14029, 10, -4 }, { 26825, 10, -4 }, { 769, 10, -3 }, { 12907, 10, -4 }, { -109, 10, -4 }, { -18279, 10, -4 }, { -22813, 10, -4 }, { -20114, 10, -4 }, { -16668, 10, -4 }, { -417, 10, -2 }, { -44865, 10, -4 }, { -43253, 10, -4 }, { -39084, 10, -4 }, { -62351, 10, -4 }, { -59267, 10, -4 }, { -58168, 10, -4 }, { 12184, 10, -4 }, { -12447, 10, -4 }, { 23179, 10, -4 }, { 29821, 10, -4 }, { -4744, 10, -4 }, { 21947, 10, -4 }, { 147, 10, -2 }, { 18074, 10, -4 }, { 10663, 10, -4 }, { 18563, 10, -4 }, { 32125, 10, -4 }, { 34022, 10, -4 }, { 10455, 10, -4 }, { -3126, 10, -4 }, { 12246, 10, -4 }, { 10835, 10, -4 }, { 5389, 10, -4 }, { 23073, 10, -4 } }, z { { 2218, 10, -3 }, { 8032, 10, -4 }, { 15086, 10, -4 }, { -1841, 10, -4 }, { 11801, 10, -4 }, { -22354, 10, -4 }, { -2978, 10, -3 }, { -35567, 10, -4 }, { -40056, 10, -4 }, { -5268, 10, -4 }, { 12249, 10, -4 }, { -4673, 10, -4 }, { -2283, 10, -4 }, { 15229, 10, -4 }, { -1249, 10, -4 }, { -18921, 10, -4 }, { 14619, 10, -4 }, { 9003, 10, -4 }, { -8353, 10, -4 }, { -13978, 10, -4 }, { 12147, 10, -4 }, { -5209, 10, -4 }, { 5042, 10, -4 }, { -6227, 10, -4 }, { 7693, 10, -4 }, { -12984, 10, -4 }, { 14854, 10, -4 }, { -5822, 10, -4 }, { 8096, 10, -4 }, { 28944, 10, -4 }, { 292, 10, -4 }, { 29294, 10, -4 }, { 1912, 10, -4 }, { 317, 10, -4 }, { -15902, 10, -4 }, { 14799, 10, -4 }, { 18918, 10, -4 }, { -4528, 10, -4 }, { -8936, 10, -4 }, { 9705, 10, -4 }, { 25921, 10, -4 }, { 8726, 10, -4 }, { 12474, 10, -4 }, { 25237, 10, -4 }, { 14231, 10, -4 }, { -16335, 10, -4 }, { -7347, 10, -4 }, { -20343, 10, -4 }, { -11135, 10, -4 }, { 13083, 10, -4 }, { -23824, 10, -4 }, { 2564, 10, -3 }, { -1114, 10, -3 }, { 34199, 10, -4 }, { 22199, 10, -4 }, { 36579, 10, -4 }, { -1027, 10, -3 }, { 1705, 10, -4 }, { 4011, 10, -4 }, { 33224, 10, -4 }, { 33558, 10, -4 }, { 32419, 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 "0313BDA700000001" }, { 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 { 1045468, 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 { 50755, 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 { "10764073 3 16517632677914112701", "11552529 35 17687174705898648448", "11582403 64 17917992788892977748", "12160290 23 17690602918508485847", "12422481 6 17676753293629171484", "12633257 1 18188204411924055604", "12788726 201 17691691503185527510", "13692114 37 18189906481915807027", "14468879 13 17345760827367145284", "14739800 52 17917426471917584505", "15064986 96 17897984876960080928", "17818456 19 17466233341128161147", "20567600 347 18059868254782733893", "20691752 17 18048913777454308989", "20771845 38 17608047019781129602", "23419403 2 17681260075727095103", "23559900 14 17315380063193816835", "35225 105 17540010519885273857", "5171179 24 17829316987155387607", "59554788 281 18339094768874535793", "9981440 41 17632587075303388975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61105, 10, -2 }, { 1009, 10, -2 }, { 496, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { 1035, 10, -2 }, { -197, 10, -2 }, { -983, 10, -2 }, { 628, 10, -2 }, { -229, 10, -2 }, { 343, 10, -2 }, { -147, 10, -2 }, { -129, 10, -2 }, { -96, 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 { 1299868, 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 { 3417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 171, 27, 220, 238, 77, 50, 158, 104, 229, 286, 85, 203, 280, 143, 110, 249, 195, 120, 31, 183, 39, 78, 47, 169, 81, 288, 98, 236, 221, 53, 268, 269, 177, 284, 89, 285, 260, 209, 196, 201, 13, 213, 185, 83, 121, 127, 182, 37, 174, 108, 262, 55, 167, 67, 178, 54, 103, 116, 56, 137, 231, 273, 254, 208, 233, 10, 100, 112, 258, 198, 97, 113, 49, 105, 265, 8, 101, 142, 149, 241, 190, 75, 63, 287, 275, 212, 57, 270, 122, 48, 115, 114, 281, 261, 153, 266, 26, 202, 155, 34, 272, 184, 146, 135, 66, 188, 144, 192, 200, 118, 156, 251, 88, 41, 46, 162, 173, 28, 215, 124, 197, 99, 244, 278, 240, 206, 242, 59, 250, 40, 19, 210, 247, 24, 168, 257, 228, 246, 79, 125, 219, 132, 61, 92, 74, 68, 230, 207, 15, 117, 180, 277, 62, 71, 152, 176, 138, 141, 216, 22, 151, 69, 186, 161, 35, 256, 253, 194, 45, 232, 126, 65, 279, 157, 29, 160, 267, 136, 252, 86, 145, 163, 129, 139, 11, 70, 58, 263, 164, 84, 227, 191, 199, 20, 276, 91, 218, 175, 239, 90, 237, 128, 30, 32, 165, 80, 38, 166, 179, 150, 6, 189, 96, 42, 224, 109, 72, 204, 36, 234, 23, 172, 243, 181, 235, 12, 283, 214, 211, 140, 133, 51, 274, 134, 102, 7, 106, 245, 131, 44, 147, 222, 95, 159, 93, 264, 223, 119, 282, 217, 76, 64, 33, 73, 255, 94, 60, 107, 9, 17, 21, 14, 226, 154, 225, 52, 259, 271, 248, 170, 187, 123, 2, 130, 5, 82, 205, 16, 111, 193, 87, 148, 3, 25, 18, 4, 43 } } } } }, 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 { "38", "1 -0.36", "10 0.27", "11 0.27", "12 0.59", "13 0.27", "14 0.27", "15 -0.14", "16 0.01", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.4", "21 0.08", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.81", "45 0.15", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.31", "7 -0.34", "8 -0.42" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 16 cation", "5 6 7 8 9 16 rings", "6 15 18 19 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 32, 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 1 } } }