PC-Compounds ::= { { id { id cid 53316017 }, 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 }, element { cl, f, f, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 39, 39, 40, 40, 40 }, aid2 { 28, 38, 38, 38, 21, 40, 21, 34, 39, 35, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 23, 24, 25, 26, 45, 46, 47, 22, 48, 49, 27, 30, 28, 50, 29, 51, 31, 52, 32, 53, 34, 54, 36, 36, 55, 37, 56, 33, 57, 33, 58, 38, 35, 37, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, parity any, 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 }, conformers { { x { { -171, 10, -3 }, { 50471, 10, -4 }, { 38451, 10, -4 }, { 3984, 10, -3 }, { -58783, 10, -4 }, { -53969, 10, -4 }, { 35881, 10, -4 }, { 55352, 10, -4 }, { -16235, 10, -4 }, { -18661, 10, -4 }, { -23, 10, -3 }, { -31327, 10, -4 }, { -29506, 10, -4 }, { -36914, 10, -4 }, { -12084, 10, -4 }, { -7034, 10, -4 }, { -29924, 10, -4 }, { 4836, 10, -4 }, { -34851, 10, -4 }, { 4929, 10, -4 }, { -50812, 10, -4 }, { 18605, 10, -4 }, { -17867, 10, -4 }, { -40693, 10, -4 }, { 17716, 10, -4 }, { 2969, 10, -4 }, { 19917, 10, -4 }, { -16579, 10, -4 }, { -39405, 10, -4 }, { 29966, 10, -4 }, { 28728, 10, -4 }, { 13982, 10, -4 }, { 26862, 10, -4 }, { 32669, 10, -4 }, { 43788, 10, -4 }, { -27349, 10, -4 }, { 42768, 10, -4 }, { 38637, 10, -4 }, { 50268, 10, -4 }, { -72702, 10, -4 }, { -38376, 10, -4 }, { -4061, 10, -4 }, { -11494, 10, -4 }, { 4221, 10, -4 }, { -30276, 10, -4 }, { -32944, 10, -4 }, { -45685, 10, -4 }, { 5467, 10, -4 }, { -1391, 10, -4 }, { -9437, 10, -4 }, { -50131, 10, -4 }, { 19357, 10, -4 }, { -6991, 10, -4 }, { 11256, 10, -4 }, { -47787, 10, -4 }, { 28915, 10, -4 }, { 38674, 10, -4 }, { 12428, 10, -4 }, { -26491, 10, -4 }, { 51553, 10, -4 }, { 54474, 10, -4 }, { 53552, 10, -4 }, { -7656, 10, -3 }, { -74274, 10, -4 }, { -78042, 10, -4 } }, y { { -25964, 10, -4 }, { 16747, 10, -4 }, { 2534, 10, -4 }, { 23141, 10, -4 }, { 2397, 10, -4 }, { 11044, 10, -4 }, { -24471, 10, -4 }, { -18917, 10, -4 }, { 17622, 10, -4 }, { -5626, 10, -4 }, { 6019, 10, -4 }, { -6234, 10, -4 }, { 18527, 10, -4 }, { 727, 10, -3 }, { 5616, 10, -4 }, { 29051, 10, -4 }, { -15708, 10, -4 }, { 25507, 10, -4 }, { 32271, 10, -4 }, { -5408, 10, -4 }, { 7237, 10, -4 }, { -8899, 10, -4 }, { -16414, 10, -4 }, { -23694, 10, -4 }, { 26329, 10, -4 }, { 21392, 10, -4 }, { -15301, 10, -4 }, { -25107, 10, -4 }, { -32384, 10, -4 }, { -566, 10, -3 }, { 23031, 10, -4 }, { 18097, 10, -4 }, { 18915, 10, -4 }, { -1828, 10, -3 }, { -1511, 10, -3 }, { -33093, 10, -4 }, { -8787, 10, -4 }, { 15404, 10, -4 }, { -24837, 10, -4 }, { 1741, 10, -4 }, { -10825, 10, -4 }, { 3235, 10, -3 }, { 3795, 10, -3 }, { 14842, 10, -4 }, { 36072, 10, -4 }, { 39269, 10, -4 }, { 32379, 10, -4 }, { -3143, 10, -4 }, { -14345, 10, -4 }, { -10144, 10, -4 }, { -23309, 10, -4 }, { 2959, 10, -3 }, { 20748, 10, -4 }, { -17873, 10, -4 }, { -38609, 10, -4 }, { -648, 10, -4 }, { 23734, 10, -4 }, { 14902, 10, -4 }, { -39912, 10, -4 }, { -63, 10, -2 }, { -19443, 10, -4 }, { -35284, 10, -4 }, { 11748, 10, -4 }, { -4946, 10, -4 }, { -228, 10, -3 } }, z { { -29621, 10, -4 }, { -1675, 10, -3 }, { -27987, 10, -4 }, { -34608, 10, -4 }, { 9548, 10, -4 }, { -11381, 10, -4 }, { -3258, 10, -4 }, { 981, 10, -3 }, { 10398, 10, -4 }, { 16173, 10, -4 }, { 23503, 10, -4 }, { 864, 10, -3 }, { 5598, 10, -4 }, { 4638, 10, -4 }, { 16497, 10, -4 }, { 9362, 10, -4 }, { -3184, 10, -4 }, { 841, 10, -4 }, { 2272, 10, -4 }, { 30302, 10, -4 }, { -272, 10, -4 }, { 25121, 10, -4 }, { -10165, 10, -4 }, { -7037, 10, -4 }, { 6134, 10, -4 }, { -12357, 10, -4 }, { 12774, 10, -4 }, { -20999, 10, -4 }, { -17872, 10, -4 }, { 32746, 10, -4 }, { -1767, 10, -4 }, { -20259, 10, -4 }, { -14964, 10, -4 }, { 8429, 10, -4 }, { 15892, 10, -4 }, { -24852, 10, -4 }, { 28112, 10, -4 }, { -23416, 10, -4 }, { -2317, 10, -4 }, { 6272, 10, -4 }, { 15704, 10, -4 }, { 19396, 10, -4 }, { 4814, 10, -4 }, { 25719, 10, -4 }, { -6919, 10, -4 }, { 10483, 10, -4 }, { 77, 10, -3 }, { 41023, 10, -4 }, { 29643, 10, -4 }, { -7396, 10, -4 }, { -167, 10, -3 }, { 16369, 10, -4 }, { -16652, 10, -4 }, { 6777, 10, -4 }, { -20864, 10, -4 }, { 42337, 10, -4 }, { 2549, 10, -4 }, { -30529, 10, -4 }, { -33273, 10, -4 }, { 33956, 10, -4 }, { -10882, 10, -4 }, { -2772, 10, -4 }, { 41, 10, -2 }, { -2245, 10, -4 }, { 14923, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D89B100000030" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086079, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50903, 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 12245959837730183066", "11285246 1 17188420897878701342", "11445158 3 17313371310931420347", "11513181 2 18342166817653729962", "12156800 1 17988919020216150094", "12422481 6 18343867706534028603", "13165054 342 17702369836288280538", "133893 2 17531515577322498304", "13751561 76 16200436866446063854", "14705955 166 16414637029851505072", "15001296 14 18341618160676074324", "15444296 7 18409727348334358526", "16090146 7 18127978503836108905", "20511986 3 18333449841892135940", "20764821 26 18059292166851149007", "21033648 29 17629454446754485889", "21781051 124 18272376417088472987", "22121540 332 12977241413058793797", "22223350 30 17131845316977344847", "23559900 14 17202778105934414037", "24941158 1 16443334399854346022", "340366 18 18340757196407198747", "463206 1 18336546130727445322", "469060 322 17897700129783182546", "474144 1 18408324406068272318", "5081480 168 16877933919468164350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76481, 10, -2 }, { 1198, 10, -2 }, { 424, 10, -2 }, { 344, 10, -2 }, { 612, 10, -2 }, { 139, 10, -2 }, { -47, 10, -2 }, { 264, 10, -2 }, { 64, 10, -2 }, { 158, 10, -2 }, { -256, 10, -2 }, { -503, 10, -2 }, { 12, 10, -2 }, { -372, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1668135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 48, 240, 125, 163, 188, 131, 140, 260, 14, 263, 179, 265, 246, 1, 15, 239, 254, 259, 43, 28, 133, 38, 17, 268, 124, 184, 101, 203, 219, 65, 210, 64, 216, 159, 198, 92, 190, 228, 105, 93, 223, 121, 264, 120, 75, 199, 217, 195, 30, 169, 31, 255, 158, 256, 99, 237, 229, 84, 194, 138, 106, 189, 242, 47, 252, 269, 221, 180, 122, 222, 175, 215, 165, 244, 23, 200, 27, 241, 100, 80, 141, 22, 123, 208, 201, 249, 113, 68, 212, 154, 257, 87, 236, 181, 248, 89, 85, 42, 148, 34, 71, 112, 115, 82, 6, 81, 231, 225, 52, 70, 218, 135, 176, 12, 114, 53, 5, 107, 238, 161, 118, 132, 57, 67, 69, 205, 262, 182, 196, 204, 149, 156, 185, 116, 162, 197, 220, 213, 25, 183, 32, 8, 247, 151, 207, 61, 167, 104, 253, 9, 55, 39, 145, 142, 49, 74, 137, 35, 153, 160, 147, 19, 187, 77, 172, 155, 178, 157, 95, 134, 143, 119, 60, 235, 51, 10, 186, 59, 144, 44, 192, 41, 45, 243, 54, 193, 21, 128, 227, 202, 230, 97, 109, 251, 103, 266, 98, 90, 171, 166, 250, 16, 2, 146, 232, 191, 108, 11, 76, 20, 111, 63, 170, 234, 4, 206, 233, 209, 224, 177, 173, 117, 78, 50, 168, 127, 13, 7, 102, 150, 258, 261, 226, 3, 136, 94, 174, 267, 56, 36, 214, 58, 129, 26, 110, 88, 245, 86, 40, 126, 66, 18, 72, 79, 46, 83, 73, 152, 62, 24, 130, 139, 211, 29, 37, 96, 33, 164, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 0.08", "35 0.08", "36 -0.15", "37 -0.15", "38 1.16", "39 0.56", "4 -0.34", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 34 35 39 rings", "6 17 23 24 28 29 36 rings", "6 18 25 26 31 32 33 rings", "6 22 27 30 34 35 37 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }