PC-Compounds ::= { { id { id cid 75043910 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 30 }, aid2 { 22, 61, 29, 62, 8, 10, 13, 24, 27, 6, 7, 9, 31, 8, 11, 32, 10, 33, 34, 35, 36, 12, 37, 38, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 17, 50, 51, 18, 19, 20, 21, 22, 52, 23, 53, 24, 25, 27, 54, 26, 26, 55, 28, 29, 56, 57, 58, 30, 59, 30, 60 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 31, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 11, below 32, 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 }, conformers { { x { { -778, 10, -2 }, { 52525, 10, -4 }, { -32615, 10, -4 }, { 67752, 10, -4 }, { -5022, 10, -4 }, { -17008, 10, -4 }, { -9826, 10, -4 }, { -28472, 10, -4 }, { 6177, 10, -4 }, { -21444, 10, -4 }, { -13148, 10, -4 }, { 19453, 10, -4 }, { -43909, 10, -4 }, { -25052, 10, -4 }, { 30526, 10, -4 }, { -56842, 10, -4 }, { 43659, 10, -4 }, { -61392, 10, -4 }, { -6427, 10, -3 }, { 51732, 10, -4 }, { 4764, 10, -3 }, { -7337, 10, -3 }, { -76246, 10, -4 }, { 63864, 10, -4 }, { 47983, 10, -4 }, { -80798, 10, -4 }, { 59672, 10, -4 }, { 7188, 10, -3 }, { 56193, 10, -4 }, { 68155, 10, -4 }, { -1073, 10, -4 }, { -20674, 10, -4 }, { -1694, 10, -4 }, { -12987, 10, -4 }, { -25445, 10, -4 }, { -37113, 10, -4 }, { 7723, 10, -4 }, { 3579, 10, -4 }, { -24673, 10, -4 }, { -18006, 10, -4 }, { -8962, 10, -4 }, { -5506, 10, -4 }, { 18545, 10, -4 }, { 21996, 10, -4 }, { -42034, 10, -4 }, { -45364, 10, -4 }, { -30434, 10, -4 }, { -2163, 10, -3 }, { -3205, 10, -3 }, { 31695, 10, -4 }, { 27551, 10, -4 }, { -55694, 10, -4 }, { -6084, 10, -3 }, { 41636, 10, -4 }, { -82026, 10, -4 }, { 38761, 10, -4 }, { -90143, 10, -4 }, { 63297, 10, -4 }, { 813, 10, -2 }, { 74667, 10, -4 }, { -86218, 10, -4 }, { 43944, 10, -4 } }, y { { -17322, 10, -4 }, { 34818, 10, -4 }, { -5126, 10, -4 }, { -18254, 10, -4 }, { -681, 10, -4 }, { 6906, 10, -4 }, { -14018, 10, -4 }, { 806, 10, -3 }, { -3246, 10, -4 }, { -12026, 10, -4 }, { 20876, 10, -4 }, { -586, 10, -3 }, { -3808, 10, -4 }, { 28041, 10, -4 }, { -8792, 10, -4 }, { -1355, 10, -4 }, { -11748, 10, -4 }, { -10588, 10, -4 }, { 10155, 10, -4 }, { -1635, 10, -4 }, { -25016, 10, -4 }, { -8314, 10, -4 }, { 12431, 10, -4 }, { -5387, 10, -4 }, { 11893, 10, -4 }, { 3196, 10, -4 }, { -27711, 10, -4 }, { 4663, 10, -4 }, { 21736, 10, -4 }, { 18114, 10, -4 }, { 5483, 10, -4 }, { 111, 10, -3 }, { -19049, 10, -4 }, { -20783, 10, -4 }, { 14598, 10, -4 }, { 12694, 10, -4 }, { 5317, 10, -4 }, { -11686, 10, -4 }, { -21924, 10, -4 }, { -6453, 10, -4 }, { 26892, 10, -4 }, { 20296, 10, -4 }, { -14439, 10, -4 }, { 2743, 10, -4 }, { 3937, 10, -4 }, { -13139, 10, -4 }, { 21707, 10, -4 }, { 36929, 10, -4 }, { 31585, 10, -4 }, { -542, 10, -4 }, { -17382, 10, -4 }, { -19612, 10, -4 }, { 17442, 10, -4 }, { -33098, 10, -4 }, { 21395, 10, -4 }, { 15064, 10, -4 }, { 5087, 10, -4 }, { -37897, 10, -4 }, { 2086, 10, -4 }, { 25687, 10, -4 }, { -14159, 10, -4 }, { 35495, 10, -4 } }, z { { -15297, 10, -4 }, { 2219, 10, -4 }, { 8189, 10, -4 }, { 4973, 10, -4 }, { -896, 10, -4 }, { -7038, 10, -4 }, { 5015, 10, -4 }, { 3208, 10, -4 }, { -11, 10, -1 }, { 14734, 10, -4 }, { -11983, 10, -4 }, { -3965, 10, -4 }, { 17394, 10, -4 }, { -18025, 10, -4 }, { -14112, 10, -4 }, { 10086, 10, -4 }, { -7331, 10, -4 }, { 672, 10, -4 }, { 12721, 10, -4 }, { -195, 10, -3 }, { -6545, 10, -4 }, { -6105, 10, -4 }, { 5943, 10, -4 }, { 4195, 10, -4 }, { -2582, 10, -4 }, { -3468, 10, -4 }, { -344, 10, -4 }, { 9538, 10, -4 }, { 2844, 10, -4 }, { 8911, 10, -4 }, { 7306, 10, -4 }, { -15638, 10, -4 }, { 10357, 10, -4 }, { -3037, 10, -4 }, { 11502, 10, -4 }, { -1636, 10, -4 }, { -17602, 10, -4 }, { -17512, 10, -4 }, { 1819, 10, -3 }, { 23548, 10, -4 }, { -3829, 10, -4 }, { -19776, 10, -4 }, { 2798, 10, -4 }, { 2321, 10, -4 }, { 24952, 10, -4 }, { 23017, 10, -4 }, { -25148, 10, -4 }, { -23445, 10, -4 }, { -10399, 10, -4 }, { -21243, 10, -4 }, { -20279, 10, -4 }, { -1411, 10, -4 }, { 20017, 10, -4 }, { -10572, 10, -4 }, { 7991, 10, -4 }, { -7361, 10, -4 }, { -8681, 10, -4 }, { 573, 10, -4 }, { 14345, 10, -4 }, { 13192, 10, -4 }, { -19003, 10, -4 }, { -2309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0479144600000002" }, { 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 { 761128, 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 { 45703, 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 { "10162869 55 18272643580553281550", "10930396 42 18041544949346099504", "11135926 11 17603587396994094731", "11724838 91 18060419127725890798", "11828532 37 17677061264063991994", "12664476 115 18410292502698096952", "13533116 47 18261680281572916674", "13782708 43 18337117756515297974", "13914758 101 13551468146902709119", "14251752 14 14634869751994510983", "15131766 46 17915733396110720352", "15183329 4 14405183958631561569", "15188451 53 17313101934961380412", "15328829 1 16415480480024883553", "1577012 14 16845305916519979211", "20105231 36 12751241432423712925", "20157964 124 18272374161776721346", "21315764 268 18335702724332439492", "21792934 111 18114184112289559173", "21859007 373 17603575310000906733", "22956985 138 14781205846595639594", "23559900 14 17749682890962306981", "23929065 36 17968935289123865837", "24771293 8 18411143553956061093", "3383291 50 17458072573148632299", "4258327 124 14332836166712418226", "44880568 143 17845385362370605937", "4625314 4 18059860540837023103", "4760202 170 18410846647710871861", "5104073 3 18262797351090023080", "5758199 1 10807933757034145431", "5969126 39 18261108539995377933", "68570916 9 18131068255657775095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59569, 10, -2 }, { 2651, 10, -2 }, { 273, 10, -2 }, { 14, 10, -1 }, { 134, 10, -1 }, { 113, 10, -2 }, { 7, 10, -2 }, { -114, 10, -2 }, { -391, 10, -2 }, { -424, 10, -2 }, { 53, 10, -2 }, { 129, 10, -2 }, { 14, 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 { 1274411, 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 { 328, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 59, 166, 21, 52, 107, 30, 27, 139, 146, 156, 57, 96, 91, 162, 127, 28, 61, 148, 104, 36, 20, 119, 134, 43, 98, 94, 3, 136, 50, 150, 126, 33, 118, 69, 149, 81, 120, 56, 40, 58, 155, 92, 64, 138, 97, 122, 147, 125, 66, 88, 129, 151, 34, 86, 133, 111, 46, 116, 108, 141, 14, 9, 55, 153, 68, 84, 85, 77, 78, 158, 5, 145, 128, 25, 152, 82, 112, 31, 22, 113, 37, 15, 109, 159, 54, 13, 6, 163, 80, 143, 16, 110, 90, 48, 39, 65, 74, 106, 105, 45, 117, 137, 123, 32, 164, 26, 8, 142, 114, 76, 154, 73, 23, 93, 63, 102, 75, 95, 29, 79, 135, 18, 41, 157, 44, 47, 87, 67, 131, 11, 71, 70, 140, 53, 17, 101, 89, 38, 165, 130, 124, 99, 60, 121, 103, 35, 42, 83, 51, 7, 49, 24, 144, 132, 160, 72, 115, 19, 100, 4, 1, 10, 62, 161, 12 } } } } }, 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 { "33", "1 -0.53", "10 0.27", "13 0.41", "15 0.14", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.53", "21 -0.15", "22 0.08", "23 -0.15", "24 0.31", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.08", "3 -0.81", "30 -0.15", "4 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.45", "62 0.45", "8 0.27" } }, { 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 { 82, 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 { "9", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 16 18 19 22 23 26 rings", "6 20 24 25 28 29 30 rings", "6 3 5 6 7 8 10 rings", "6 4 17 20 21 24 27 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }