PC-Compounds ::= { { id { id cid 70214423 }, 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 }, element { o, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 12, 12, 14, 9, 34, 10, 35, 13, 44, 18, 8, 18, 31, 9, 12, 24, 10, 25, 11, 26, 13, 27, 28, 29, 30, 15, 32, 33, 16, 36, 37, 17, 38, 39, 19, 40, 41, 21, 20, 42, 43, 22, 45, 46, 47, 48, 49, 23, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 2, below 28, 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 }, conformers { { x { { 18302, 10, -4 }, { 3038, 10, -4 }, { 41796, 10, -4 }, { 3426, 10, -3 }, { 12325, 10, -4 }, { 32187, 10, -4 }, { 37981, 10, -4 }, { 26568, 10, -4 }, { 30272, 10, -4 }, { 32734, 10, -4 }, { 20924, 10, -4 }, { 15142, 10, -4 }, { 23585, 10, -4 }, { -837, 10, -3 }, { -20903, 10, -4 }, { -33603, 10, -4 }, { -46125, 10, -4 }, { 39765, 10, -4 }, { -59178, 10, -4 }, { -7171, 10, -3 }, { 52308, 10, -4 }, { -8441, 10, -3 }, { -96888, 10, -4 }, { 23361, 10, -4 }, { 22165, 10, -4 }, { 42122, 10, -4 }, { 11829, 10, -4 }, { 13947, 10, -4 }, { 2526, 10, -3 }, { 32254, 10, -4 }, { 44632, 10, -4 }, { -803, 10, -3 }, { -8456, 10, -4 }, { 39797, 10, -4 }, { 2587, 10, -3 }, { -20914, 10, -4 }, { -2059, 10, -3 }, { -33425, 10, -4 }, { -33974, 10, -4 }, { -45756, 10, -4 }, { -46144, 10, -4 }, { -5939, 10, -3 }, { -59309, 10, -4 }, { 14243, 10, -4 }, { -71907, 10, -4 }, { -71338, 10, -4 }, { 60769, 10, -4 }, { 5453, 10, -3 }, { 50873, 10, -4 }, { -84957, 10, -4 }, { -84131, 10, -4 }, { -968, 10, -2 }, { -105844, 10, -4 }, { -97641, 10, -4 } }, y { { -757, 10, -3 }, { 2897, 10, -4 }, { -79, 10, -3 }, { -27567, 10, -4 }, { -3228, 10, -3 }, { 35175, 10, -4 }, { 12644, 10, -4 }, { 7924, 10, -4 }, { -3984, 10, -4 }, { -16598, 10, -4 }, { -19084, 10, -4 }, { 4231, 10, -4 }, { -30706, 10, -4 }, { 4028, 10, -4 }, { 2318, 10, -4 }, { 3584, 10, -4 }, { 1436, 10, -4 }, { 25907, 10, -4 }, { 2824, 10, -4 }, { 1408, 10, -4 }, { 28024, 10, -4 }, { 3596, 10, -4 }, { 2581, 10, -4 }, { 1617, 10, -3 }, { -5909, 10, -4 }, { -15662, 10, -4 }, { -21455, 10, -4 }, { 12342, 10, -4 }, { -40042, 10, -4 }, { -28619, 10, -4 }, { 5779, 10, -4 }, { -3683, 10, -4 }, { 13893, 10, -4 }, { 729, 10, -3 }, { -28747, 10, -4 }, { 9778, 10, -4 }, { -7458, 10, -4 }, { -3784, 10, -4 }, { 13513, 10, -4 }, { -8527, 10, -4 }, { 8697, 10, -4 }, { -4716, 10, -4 }, { 12629, 10, -4 }, { -39694, 10, -4 }, { -8556, 10, -4 }, { 8714, 10, -4 }, { 22963, 10, -4 }, { 38714, 10, -4 }, { 24062, 10, -4 }, { -384, 10, -3 }, { 1348, 10, -3 }, { 10125, 10, -4 }, { 4159, 10, -4 }, { -7297, 10, -4 } }, z { { 10917, 10, -4 }, { -3934, 10, -4 }, { -22692, 10, -4 }, { -15608, 10, -4 }, { 20802, 10, -4 }, { 2258, 10, -4 }, { 1528, 10, -4 }, { -6034, 10, -4 }, { -14933, 10, -4 }, { -6633, 10, -4 }, { 284, 10, -3 }, { 3472, 10, -4 }, { 12366, 10, -4 }, { 4462, 10, -4 }, { -4006, 10, -4 }, { 4397, 10, -4 }, { -4133, 10, -4 }, { 5006, 10, -4 }, { 3755, 10, -4 }, { -4912, 10, -4 }, { 13054, 10, -4 }, { 3326, 10, -4 }, { -53, 10, -2 }, { -12533, 10, -4 }, { -22077, 10, -4 }, { -1061, 10, -4 }, { -2841, 10, -4 }, { 1077, 10, -3 }, { 6911, 10, -4 }, { 18723, 10, -4 }, { 4965, 10, -4 }, { 12246, 10, -4 }, { 9246, 10, -4 }, { -27719, 10, -4 }, { -2038, 10, -3 }, { -12052, 10, -4 }, { -8978, 10, -4 }, { 12517, 10, -4 }, { 9037, 10, -4 }, { -871, 10, -3 }, { -12359, 10, -4 }, { 11721, 10, -4 }, { 8679, 10, -4 }, { 26795, 10, -4 }, { -9485, 10, -4 }, { -13084, 10, -4 }, { 8317, 10, -4 }, { 13663, 10, -4 }, { 23144, 10, -4 }, { 11362, 10, -4 }, { 8061, 10, -4 }, { -13232, 10, -4 }, { 789, 10, -4 }, { -9957, 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 "042F631700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 328426, 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 { 71112, 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 { "10411042 1 18054513500613216278", "12730499 353 18260554432820085715", "13073987 5 18335417925447076785", "13533116 47 18188210901851521051", "13955234 65 18334288738840337410", "14461889 52 18187928456154056427", "14675020 138 17968085434953508651", "15840311 113 16988554711525110210", "17844677 252 18341900645703796217", "19427546 62 18262800812163704985", "20157964 124 18343302582889526053", "20645477 70 18341051826441553639", "21344244 78 18058152960729662576", "220451 1 18408326576002579007", "23081809 10 13912607208444811353", "239999 70 18342742905416289414", "3004659 81 17632302246184119157", "34797466 226 18202567285278762085", "4073 2 18263083370342489051", "4340502 62 18334572472980134875", "6025842 7 18202285805436988814", "70251023 43 18127981814659683834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43313, 10, -2 }, { 2022, 10, -2 }, { 322, 10, -2 }, { 143, 10, -2 }, { 7035, 10, -2 }, { 44, 10, -2 }, { -18, 10, -2 }, { -724, 10, -2 }, { -208, 10, -2 }, { -855, 10, -2 }, { 15, 10, -1 }, { -209, 10, -2 }, { 84, 10, -2 }, { 103, 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 { 838264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2601, 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, 107, 35, 66, 39, 3, 101, 56, 85, 36, 87, 112, 83, 130, 137, 70, 58, 140, 103, 142, 24, 94, 133, 65, 20, 62, 97, 84, 88, 29, 60, 138, 4, 135, 115, 92, 139, 32, 41, 118, 61, 100, 45, 104, 31, 124, 59, 117, 108, 54, 120, 122, 116, 14, 67, 141, 119, 5, 21, 128, 81, 95, 50, 82, 63, 9, 113, 129, 23, 77, 123, 126, 48, 90, 134, 22, 55, 114, 76, 34, 86, 51, 53, 105, 111, 73, 74, 52, 121, 44, 28, 18, 33, 2, 78, 7, 98, 25, 72, 132, 68, 8, 71, 69, 75, 26, 38, 127, 11, 27, 64, 102, 89, 37, 91, 109, 16, 42, 136, 99, 106, 47, 93, 131, 17, 40, 49, 110, 6, 13, 79, 125, 43, 15, 10, 30, 57, 19, 46, 12, 96, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "18 0.57", "2 -0.56", "21 0.06", "3 -0.68", "31 0.37", "34 0.4", "35 0.4", "4 -0.68", "44 0.4", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 122, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 15 16 17 hydrophobe", "3 19 20 22 hydrophobe", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }