PC-Compounds ::= { { id { id cid 51752498 }, 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 { f, o, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 14, 21, 31, 19, 7, 14, 46, 13, 16, 19, 8, 9, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 12, 42, 43, 44, 45, 14, 15, 47, 17, 18, 21, 48, 49, 20, 24, 22, 50, 25, 23, 51, 26, 23, 52, 27, 53, 54, 55, 28, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 31, 62, 63, 34, 64, 34, 65 }, order { single, double, 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, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 15, below 47, parity clockwise, 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 { { 68695, 10, -4 }, { -4344, 10, -4 }, { 34029, 10, -4 }, { 6451, 10, -4 }, { -24636, 10, -4 }, { 8221, 10, -4 }, { -32213, 10, -4 }, { -42963, 10, -4 }, { -38334, 10, -4 }, { -54499, 10, -4 }, { -49878, 10, -4 }, { -60498, 10, -4 }, { -5916, 10, -4 }, { -11232, 10, -4 }, { -13348, 10, -4 }, { 17121, 10, -4 }, { -14622, 10, -4 }, { -18979, 10, -4 }, { 13197, 10, -4 }, { -21525, 10, -4 }, { 20783, 10, -4 }, { -25882, 10, -4 }, { -27154, 10, -4 }, { -8685, 10, -4 }, { 27781, 10, -4 }, { 13374, 10, -4 }, { -34531, 10, -4 }, { 34017, 10, -4 }, { 35367, 10, -4 }, { 22665, 10, -4 }, { 35088, 10, -4 }, { 47838, 10, -4 }, { 49188, 10, -4 }, { 55424, 10, -4 }, { -2518, 10, -3 }, { -46972, 10, -4 }, { -3856, 10, -3 }, { -30702, 10, -4 }, { -42093, 10, -4 }, { -51042, 10, -4 }, { -62276, 10, -4 }, { -54422, 10, -4 }, { -46078, 10, -4 }, { -68255, 10, -4 }, { -65401, 10, -4 }, { -29523, 10, -4 }, { -7571, 10, -4 }, { 12211, 10, -4 }, { 26176, 10, -4 }, { -18305, 10, -4 }, { -22519, 10, -4 }, { -30222, 10, -4 }, { -12074, 10, -4 }, { -11718, 10, -4 }, { 2207, 10, -4 }, { 2635, 10, -4 }, { -27567, 10, -4 }, { -39716, 10, -4 }, { -42148, 10, -4 }, { 28196, 10, -4 }, { 30606, 10, -4 }, { 20569, 10, -4 }, { 45132, 10, -4 }, { 52697, 10, -4 }, { 55096, 10, -4 } }, y { { 11923, 10, -4 }, { -15301, 10, -4 }, { -20833, 10, -4 }, { 10213, 10, -4 }, { -13796, 10, -4 }, { 79, 10, -3 }, { -22609, 10, -4 }, { -30134, 10, -4 }, { -14909, 10, -4 }, { -21063, 10, -4 }, { -5864, 10, -4 }, { -13598, 10, -4 }, { -927, 10, -4 }, { -10859, 10, -4 }, { 12217, 10, -4 }, { -354, 10, -3 }, { 20209, 10, -4 }, { 16323, 10, -4 }, { 6334, 10, -4 }, { 32307, 10, -4 }, { -18049, 10, -4 }, { 28421, 10, -4 }, { 36415, 10, -4 }, { 16016, 10, -4 }, { 78, 10, -2 }, { -29638, 10, -4 }, { 49353, 10, -4 }, { 19545, 10, -4 }, { -255, 10, -3 }, { -40222, 10, -4 }, { -34346, 10, -4 }, { 20939, 10, -4 }, { -1157, 10, -4 }, { 10588, 10, -4 }, { -29983, 10, -4 }, { -38225, 10, -4 }, { -34843, 10, -4 }, { -8895, 10, -4 }, { -22109, 10, -4 }, { -13853, 10, -4 }, { -27099, 10, -4 }, { -1257, 10, -4 }, { 2317, 10, -4 }, { -6702, 10, -4 }, { -20765, 10, -4 }, { -9267, 10, -4 }, { -5876, 10, -4 }, { -2043, 10, -4 }, { 2572, 10, -4 }, { 10462, 10, -4 }, { 38591, 10, -4 }, { 31513, 10, -4 }, { 22545, 10, -4 }, { 5904, 10, -4 }, { 16835, 10, -4 }, { -30448, 10, -4 }, { 57526, 10, -4 }, { 51495, 10, -4 }, { 49116, 10, -4 }, { 27668, 10, -4 }, { -11736, 10, -4 }, { -50808, 10, -4 }, { -38182, 10, -4 }, { 3008, 10, -3 }, { -9214, 10, -4 } }, z { { 12094, 10, -4 }, { 12226, 10, -4 }, { -13275, 10, -4 }, { 16585, 10, -4 }, { 1026, 10, -4 }, { -4915, 10, -4 }, { 963, 10, -3 }, { 1716, 10, -4 }, { 21381, 10, -4 }, { -2565, 10, -4 }, { 17067, 10, -4 }, { 931, 10, -3 }, { -7203, 10, -4 }, { 3062, 10, -4 }, { -6667, 10, -4 }, { -1571, 10, -3 }, { -18027, 10, -4 }, { 5418, 10, -4 }, { 7053, 10, -4 }, { -17305, 10, -4 }, { -14493, 10, -4 }, { 614, 10, -3 }, { -5221, 10, -4 }, { -31074, 10, -4 }, { 8373, 10, -4 }, { -14328, 10, -4 }, { -4447, 10, -4 }, { 416, 10, -3 }, { 13841, 10, -4 }, { -12916, 10, -4 }, { -12321, 10, -4 }, { 5413, 10, -4 }, { 15094, 10, -4 }, { 1088, 10, -3 }, { 13695, 10, -4 }, { 7954, 10, -4 }, { -7156, 10, -4 }, { 26457, 10, -4 }, { 28763, 10, -4 }, { -10066, 10, -4 }, { -7384, 10, -4 }, { 25913, 10, -4 }, { 10843, 10, -4 }, { 5796, 10, -4 }, { 16014, 10, -4 }, { -6639, 10, -4 }, { -1684, 10, -3 }, { -25371, 10, -4 }, { -16026, 10, -4 }, { 14526, 10, -4 }, { -26125, 10, -4 }, { 15612, 10, -4 }, { -39207, 10, -4 }, { -3392, 10, -3 }, { -30747, 10, -4 }, { -15182, 10, -4 }, { -2325, 10, -4 }, { -13855, 10, -4 }, { 3421, 10, -4 }, { -117, 10, -4 }, { 17174, 10, -4 }, { -1241, 10, -3 }, { -11284, 10, -4 }, { 2133, 10, -4 }, { 19348, 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 "0315AE3200000001" }, { 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 { 813782, 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 { 40602, 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 { "10165383 225 17987523778804897632", "10169797 241 16814923369661988603", "10369192 42 18130508647621913760", "11115154 58 14201937078670650527", "11578080 2 18270410373299514856", "12107698 1 18115016528628229880", "12160290 23 17822578175474186437", "12422481 6 18410574015285118962", "12633046 712 17697338230086727390", "12788726 201 18042139776557048417", "13149001 5 17980484451301746958", "13383665 225 18263103079077434052", "13540713 4 18269839713990521598", "140371 6 18189913065825332079", "14713325 29 18411127035553947592", "14840074 17 18192713573317497894", "15064986 96 18200298915787529010", "15238133 3 16877942746512239043", "15775530 1 18339643321860236910", "16090146 7 16225772912853095882", "17913733 40 17846776317335386042", "1813 80 18041009487494231815", "19301679 30 18335430084225159827", "19315958 150 18271536308426290233", "20600515 1 17677338358564664523", "20739085 24 18051694648719526157", "22182313 1 18343022142878387214", "22223350 30 17973733471397583596", "229495 10 17989202638228528103", "23559900 14 18265068971470709534", "244849 19 18198903613175530886", "283562 15 18041827493763859691", "3380486 145 18340484586422517271", "3380486 77 17023186092861699695", "469060 322 17915436480414805197", "5171179 24 18197224650341265615", "552612 73 18269006309972961828", "6004065 56 18122903398643961671", "613672 6 18189629387763111507", "6523845 18 17917152801603098080", "7399639 24 18341894129815979894", "9658208 31 17974575689137005925", "9981440 41 17626902561675896440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66486, 10, -2 }, { 1165, 10, -2 }, { 523, 10, -2 }, { 214, 10, -2 }, { 377, 10, -2 }, { 158, 10, -2 }, { -73, 10, -2 }, { -197, 10, -2 }, { 632, 10, -2 }, { -37, 10, -1 }, { -228, 10, -2 }, { 19, 10, -2 }, { 4, 10, -2 }, { 402, 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 { 1431477, 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 { 3668, 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, 181, 122, 174, 196, 153, 187, 192, 19, 189, 123, 121, 56, 80, 190, 21, 125, 168, 157, 50, 164, 16, 37, 70, 5, 3, 85, 136, 97, 7, 41, 138, 191, 9, 64, 126, 47, 144, 15, 109, 200, 185, 165, 72, 140, 151, 94, 111, 163, 117, 77, 155, 162, 100, 23, 124, 53, 154, 2, 142, 199, 175, 188, 182, 54, 184, 87, 96, 24, 82, 62, 193, 8, 4, 108, 105, 104, 128, 55, 186, 26, 106, 127, 10, 83, 98, 27, 59, 148, 137, 25, 42, 150, 160, 116, 139, 30, 65, 131, 31, 101, 115, 166, 76, 69, 75, 73, 44, 129, 169, 170, 158, 159, 36, 103, 152, 134, 171, 133, 118, 145, 43, 167, 51, 46, 84, 173, 49, 60, 81, 74, 58, 14, 57, 35, 79, 119, 113, 52, 172, 86, 68, 141, 197, 89, 61, 120, 13, 11, 146, 135, 88, 22, 29, 161, 112, 107, 18, 156, 130, 194, 132, 33, 178, 99, 38, 149, 93, 198, 40, 91, 176, 63, 110, 201, 90, 39, 180, 147, 6, 20, 95, 34, 195, 177, 102, 28, 17, 45, 143, 12, 92, 66, 71, 67, 48, 183, 78, 114, 32, 179 } } } } }, 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 { "40", "1 -0.19", "13 0.5", "14 0.57", "15 -0.14", "16 0.48", "17 -0.14", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.14", "24 0.14", "25 0.09", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.19", "4 -0.57", "46 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.3" } }, { 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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 3 21 26 30 31 rings", "6 15 17 18 20 22 23 rings", "6 25 28 29 32 33 34 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 34, 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 2 } } }