PC-Compounds ::= { { id { id cid 51361442 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { s, s, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 35, 35 }, aid2 { 2, 34, 35, 21, 22, 23, 29, 33, 13, 21, 43, 15, 23, 47, 17, 29, 52, 22, 25, 54, 26, 33, 72, 14, 22, 36, 19, 24, 37, 16, 21, 38, 18, 39, 40, 20, 23, 41, 27, 28, 42, 30, 44, 45, 31, 32, 46, 48, 49, 50, 33, 34, 51, 29, 35, 53, 55, 56, 57, 58, 59, 60, 67, 68, 69, 61, 62, 63, 64, 65, 66, 70, 71, 73, 74 }, order { single, single, single, double, double, double, double, 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, 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 13, above 8, top 14, bottom 22, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 24, bottom 19, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 21, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 20, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 11, top 34, bottom 33, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 29, bottom 35, below 53, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 53035, 10, -4 }, { 49588, 10, -4 }, { -27589, 10, -4 }, { 7052, 10, -4 }, { -9696, 10, -4 }, { 2406, 10, -3 }, { 28809, 10, -4 }, { -16876, 10, -4 }, { -21731, 10, -4 }, { 11717, 10, -4 }, { 12956, 10, -4 }, { 33382, 10, -4 }, { -8223, 10, -4 }, { -6568, 10, -4 }, { -31431, 10, -4 }, { -45125, 10, -4 }, { -1408, 10, -4 }, { -51075, 10, -4 }, { -19956, 10, -4 }, { -5377, 10, -4 }, { -25571, 10, -4 }, { 4758, 10, -4 }, { -11149, 10, -4 }, { 3132, 10, -4 }, { 2565, 10, -3 }, { 35783, 10, -4 }, { -64519, 10, -4 }, { -52875, 10, -4 }, { 23359, 10, -4 }, { -2712, 10, -3 }, { 4191, 10, -4 }, { -5744, 10, -4 }, { 29392, 10, -4 }, { 36366, 10, -4 }, { 48806, 10, -4 }, { -12463, 10, -4 }, { -2429, 10, -4 }, { -31904, 10, -4 }, { -44525, 10, -4 }, { -51988, 10, -4 }, { -1175, 10, -4 }, { -44373, 10, -4 }, { -15441, 10, -4 }, { -26604, 10, -4 }, { -18151, 10, -4 }, { -15453, 10, -4 }, { -22038, 10, -4 }, { 338, 10, -3 }, { 13354, 10, -4 }, { 455, 10, -4 }, { 23686, 10, -4 }, { 12326, 10, -4 }, { 37514, 10, -4 }, { 9993, 10, -4 }, { -6336, 10, -3 }, { -71796, 10, -4 }, { -68698, 10, -4 }, { -58797, 10, -4 }, { -43241, 10, -4 }, { -58017, 10, -4 }, { 491, 10, -4 }, { 4965, 10, -4 }, { 14228, 10, -4 }, { -8199, 10, -4 }, { 3872, 10, -4 }, { -13456, 10, -4 }, { -30072, 10, -4 }, { -21092, 10, -4 }, { -36314, 10, -4 }, { 33442, 10, -4 }, { 37344, 10, -4 }, { 35706, 10, -4 }, { 57232, 10, -4 }, { 5084, 10, -3 } }, y { { -13354, 10, -4 }, { 3765, 10, -4 }, { -13753, 10, -4 }, { -19403, 10, -4 }, { 11034, 10, -4 }, { 26134, 10, -4 }, { -11174, 10, -4 }, { -17496, 10, -4 }, { 12087, 10, -4 }, { 21913, 10, -4 }, { -17504, 10, -4 }, { 8702, 10, -4 }, { -28302, 10, -4 }, { -38996, 10, -4 }, { 1711, 10, -4 }, { 5122, 10, -4 }, { 25052, 10, -4 }, { 18139, 10, -4 }, { -45501, 10, -4 }, { 39404, 10, -4 }, { -10792, 10, -4 }, { -21564, 10, -4 }, { 153, 10, -2 }, { -49832, 10, -4 }, { -1054, 10, -3 }, { 18469, 10, -4 }, { 21072, 10, -4 }, { 1759, 10, -3 }, { 22133, 10, -4 }, { -52288, 10, -4 }, { 49247, 10, -4 }, { 4185, 10, -3 }, { -445, 10, -3 }, { -20402, 10, -4 }, { 16628, 10, -4 }, { -32687, 10, -4 }, { -34693, 10, -4 }, { 279, 10, -4 }, { 6057, 10, -4 }, { -323, 10, -3 }, { 2336, 10, -3 }, { 26505, 10, -4 }, { -13906, 10, -4 }, { -3797, 10, -3 }, { -52932, 10, -4 }, { 41242, 10, -4 }, { 16116, 10, -4 }, { -58287, 10, -4 }, { -45961, 10, -4 }, { -53643, 10, -4 }, { -3032, 10, -4 }, { 19119, 10, -4 }, { 27692, 10, -4 }, { -19088, 10, -4 }, { 21894, 10, -4 }, { 13145, 10, -4 }, { 30526, 10, -4 }, { 8876, 10, -4 }, { 17133, 10, -4 }, { 2656, 10, -3 }, { 59495, 10, -4 }, { 47261, 10, -4 }, { 48939, 10, -4 }, { 52345, 10, -4 }, { 39841, 10, -4 }, { 35883, 10, -4 }, { -45174, 10, -4 }, { -60188, 10, -4 }, { -56981, 10, -4 }, { -25038, 10, -4 }, { -28609, 10, -4 }, { 12026, 10, -4 }, { 15197, 10, -4 }, { 25999, 10, -4 } }, z { { 6206, 10, -4 }, { 16964, 10, -4 }, { 19133, 10, -4 }, { 19511, 10, -4 }, { -15659, 10, -4 }, { 15949, 10, -4 }, { -24433, 10, -4 }, { -1144, 10, -4 }, { 4177, 10, -4 }, { -3188, 10, -4 }, { -2815, 10, -4 }, { -14478, 10, -4 }, { 3265, 10, -4 }, { -742, 10, -3 }, { 938, 10, -4 }, { 659, 10, -3 }, { 2219, 10, -4 }, { 922, 10, -4 }, { -11448, 10, -4 }, { -835, 10, -4 }, { 7373, 10, -4 }, { 7603, 10, -4 }, { -4217, 10, -4 }, { -2555, 10, -4 }, { -657, 10, -4 }, { -3825, 10, -4 }, { 7622, 10, -4 }, { -14255, 10, -4 }, { 4343, 10, -4 }, { 139, 10, -4 }, { 5911, 10, -4 }, { -15927, 10, -4 }, { -14083, 10, -4 }, { 4014, 10, -4 }, { 4061, 10, -4 }, { 12378, 10, -4 }, { -16621, 10, -4 }, { -9905, 10, -4 }, { 17521, 10, -4 }, { 4651, 10, -4 }, { 13053, 10, -4 }, { 3262, 10, -4 }, { -10539, 10, -4 }, { -15841, 10, -4 }, { -19317, 10, -4 }, { 3119, 10, -4 }, { 13501, 10, -4 }, { -9515, 10, -4 }, { -1905, 10, -4 }, { 7353, 10, -4 }, { 6978, 10, -4 }, { -12942, 10, -4 }, { -9605, 10, -4 }, { -12389, 10, -4 }, { 18481, 10, -4 }, { 5573, 10, -4 }, { 4001, 10, -4 }, { -17243, 10, -4 }, { -19422, 10, -4 }, { -17878, 10, -4 }, { 4742, 10, -4 }, { 16651, 10, -4 }, { 1556, 10, -4 }, { -17941, 10, -4 }, { -20758, 10, -4 }, { -20884, 10, -4 }, { 7897, 10, -4 }, { 4695, 10, -4 }, { -3535, 10, -4 }, { 13502, 10, -4 }, { -3196, 10, -4 }, { -23793, 10, -4 }, { -2808, 10, -4 }, { 9386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6A200000001" }, { 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 { 871472, 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 { 71057, 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 { "10439779 11 18268701878164160104", "10675989 125 18047462332075258125", "10940486 97 18118410780625878045", "1100329 8 18411133640880858659", "12156800 1 15541431592931187092", "12422481 6 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"2019.06.18" }, value fvec { { 67373, 10, -2 }, { 1018, 10, -2 }, { 726, 10, -2 }, { 154, 10, -2 }, { 407, 10, -2 }, { 465, 10, -2 }, { -23, 10, -2 }, { -451, 10, -2 }, { 202, 10, -2 }, { 332, 10, -2 }, { -103, 10, -2 }, { -52, 10, -2 }, { -8, 10, -2 }, { 34, 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 { 133142, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 10, 4, 7, 9, 6, 11, 2, 3, 5, 8 } } } } }, 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 { "29", "1 -0.23", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "15 0.36", "17 0.36", "2 -0.23", "21 0.57", "22 0.57", "23 0.57", "25 0.36", "26 0.36", "29 0.57", "3 -0.57", "33 0.57", "34 0.23", "35 0.23", "4 -0.57", "43 0.37", "47 0.37", "5 -0.57", "52 0.37", "54 0.37", "6 -0.57", "7 -0.57", "72 0.37", "8 -0.73", "9 -0.73" } }, { 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 { 74, 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 { "14", "1 10 donor", "1 11 donor", "1 12 donor", "1 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 18 27 28 hydrophobe", "3 20 31 32 hydrophobe" } } }, count { heavy-atom 35, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 108 } } }