PC-Compounds ::= { { id { id cid 10673258 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 16, 21, 12, 29, 12, 23, 8, 11, 42, 20, 27, 28, 27, 37, 9, 12, 39, 10, 40, 41, 13, 14, 15, 19, 17, 43, 18, 44, 22, 23, 17, 18, 45, 46, 24, 47, 21, 48, 49, 50, 51, 25, 52, 26, 25, 53, 54, 30, 31, 32, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 63, 35, 64, 35, 65, 67, 38, 66, 38, 68, 69 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 39, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -30979, 10, -4 }, { 1407, 10, -3 }, { 7294, 10, -4 }, { 17269, 10, -4 }, { 24611, 10, -4 }, { -50625, 10, -4 }, { -4037, 10, -3 }, { 24139, 10, -4 }, { 1997, 10, -3 }, { 6378, 10, -4 }, { 35406, 10, -4 }, { 14154, 10, -4 }, { 5263, 10, -4 }, { -5061, 10, -4 }, { 35273, 10, -4 }, { -18729, 10, -4 }, { -7292, 10, -4 }, { -17613, 10, -4 }, { 46536, 10, -4 }, { -47104, 10, -4 }, { -32669, 10, -4 }, { 46267, 10, -4 }, { 23801, 10, -4 }, { 57531, 10, -4 }, { 57396, 10, -4 }, { 19454, 10, -4 }, { -47214, 10, -4 }, { -58029, 10, -4 }, { 5075, 10, -4 }, { 26442, 10, -4 }, { 8402, 10, -4 }, { -51139, 10, -4 }, { 2238, 10, -3 }, { 4339, 10, -4 }, { 11328, 10, -4 }, { -4783, 10, -3 }, { -37331, 10, -4 }, { -40795, 10, -4 }, { 33701, 10, -4 }, { 27311, 10, -4 }, { 19906, 10, -4 }, { 16232, 10, -4 }, { 14091, 10, -4 }, { -4374, 10, -4 }, { -7684, 10, -4 }, { -2649, 10, -3 }, { 47259, 10, -4 }, { -4867, 10, -3 }, { -53622, 10, -4 }, { -30236, 10, -4 }, { -2614, 10, -3 }, { 47569, 10, -4 }, { 66237, 10, -4 }, { 66124, 10, -4 }, { -59762, 10, -4 }, { -52406, 10, -4 }, { -67905, 10, -4 }, { 7833, 10, -4 }, { -5226, 10, -4 }, { 5875, 10, -4 }, { 33911, 10, -4 }, { 277, 10, -3 }, { -56629, 10, -4 }, { 27565, 10, -4 }, { -4286, 10, -4 }, { -50723, 10, -4 }, { 8105, 10, -4 }, { -31825, 10, -4 }, { -38102, 10, -4 } }, y { { 1219, 10, -3 }, { 4566, 10, -3 }, { 24788, 10, -4 }, { -10982, 10, -4 }, { 12617, 10, -4 }, { -332, 10, -4 }, { -18843, 10, -4 }, { 27083, 10, -4 }, { 31605, 10, -4 }, { 26426, 10, -4 }, { 5112, 10, -4 }, { 3199, 10, -3 }, { 14173, 10, -4 }, { 33895, 10, -4 }, { -8806, 10, -4 }, { 16859, 10, -4 }, { 9389, 10, -4 }, { 29111, 10, -4 }, { 11642, 10, -4 }, { -5443, 10, -4 }, { -1971, 10, -4 }, { -16193, 10, -4 }, { -1593, 10, -3 }, { 4254, 10, -4 }, { -9661, 10, -4 }, { -29237, 10, -4 }, { -7232, 10, -4 }, { 12265, 10, -4 }, { 51733, 10, -4 }, { -35278, 10, -4 }, { -35633, 10, -4 }, { -161, 10, -3 }, { -47714, 10, -4 }, { -48068, 10, -4 }, { -54108, 10, -4 }, { -8339, 10, -4 }, { -25098, 10, -4 }, { -20314, 10, -4 }, { 3153, 10, -3 }, { 28426, 10, -4 }, { 4257, 10, -3 }, { 7751, 10, -4 }, { 8303, 10, -4 }, { 43516, 10, -4 }, { -42, 10, -4 }, { 34977, 10, -4 }, { 22416, 10, -4 }, { -1628, 10, -3 }, { -104, 10, -3 }, { -5515, 10, -4 }, { -7061, 10, -4 }, { -26771, 10, -4 }, { 9335, 10, -4 }, { -15373, 10, -4 }, { 16495, 10, -4 }, { 19835, 10, -4 }, { 10783, 10, -4 }, { 49003, 10, -4 }, { 48742, 10, -4 }, { 62582, 10, -4 }, { -30574, 10, -4 }, { -31143, 10, -4 }, { 767, 10, -3 }, { -52259, 10, -4 }, { -53035, 10, -4 }, { -4268, 10, -4 }, { -63746, 10, -4 }, { -34386, 10, -4 }, { -25728, 10, -4 } }, z { { 23571, 10, -4 }, { -16053, 10, -4 }, { -23127, 10, -4 }, { -17788, 10, -4 }, { -6374, 10, -4 }, { 7736, 10, -4 }, { -2919, 10, -4 }, { -5681, 10, -4 }, { 8363, 10, -4 }, { 12407, 10, -4 }, { -209, 10, -3 }, { -1599, 10, -3 }, { 18981, 10, -4 }, { 9587, 10, -4 }, { -3015, 10, -4 }, { 19913, 10, -4 }, { 22733, 10, -4 }, { 1334, 10, -3 }, { 321, 10, -3 }, { 20779, 10, -4 }, { 23999, 10, -4 }, { 1358, 10, -4 }, { -8503, 10, -4 }, { 7581, 10, -4 }, { 6656, 10, -4 }, { -333, 10, -3 }, { -3977, 10, -4 }, { 6928, 10, -4 }, { -25382, 10, -4 }, { 7124, 10, -4 }, { -8943, 10, -4 }, { -16016, 10, -4 }, { 11961, 10, -4 }, { -4104, 10, -4 }, { 6348, 10, -4 }, { -27725, 10, -4 }, { -14512, 10, -4 }, { -27045, 10, -4 }, { -8688, 10, -4 }, { 15868, 10, -4 }, { 8956, 10, -4 }, { -9351, 10, -4 }, { 21367, 10, -4 }, { 4595, 10, -4 }, { 28104, 10, -4 }, { 11133, 10, -4 }, { 4215, 10, -4 }, { 21397, 10, -4 }, { 28426, 10, -4 }, { 34082, 10, -4 }, { 168, 10, -2 }, { -739, 10, -4 }, { 11626, 10, -4 }, { 9685, 10, -4 }, { 16891, 10, -4 }, { 1345, 10, -4 }, { 2423, 10, -4 }, { -35612, 10, -4 }, { -2322, 10, -3 }, { -24302, 10, -4 }, { 13341, 10, -4 }, { -1708, 10, -3 }, { -17031, 10, -4 }, { 20356, 10, -4 }, { -8453, 10, -4 }, { -37367, 10, -4 }, { 10179, 10, -4 }, { -13436, 10, -4 }, { -36041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A2DC6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1523467, 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 { 55823, 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 { "10815517 723 18272373045117048830", "12156800 1 16743075326602774931", "15297060 5 16128667327443925367", "15406563 228 18119246405341301052", "161222 10 17559981890204962271", "17138139 8 17702661214741878010", "20511986 3 17917424303080133099", "20764821 26 18053958513054388875", "21133410 62 18335979848502738555", "4440575 13 18129930188341354095", "44426695 316 18114195171977904006", "463206 1 18201728383259484401", "469060 322 18337380549006535852", "46939830 39 18040994098779470124", "50080093 196 18341054021228390851", "56611832 218 17614554840618874725", "66674814 147 18339353196792946730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7436, 10, -1 }, { 1149, 10, -2 }, { 733, 10, -2 }, { 269, 10, -2 }, { 714, 10, -2 }, { 25, 10, -1 }, { -55, 10, -2 }, { 385, 10, -2 }, { -15, 10, -2 }, { -482, 10, -2 }, { -203, 10, -2 }, { 343, 10, -2 }, { -149, 10, -2 }, { -292, 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 { 1604384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 94, 7, 78, 61, 50, 93, 96, 71, 84, 82, 48, 22, 112, 41, 86, 42, 97, 47, 111, 51, 91, 36, 8, 52, 25, 119, 70, 12, 27, 65, 19, 2, 46, 58, 29, 68, 88, 110, 117, 81, 90, 31, 99, 115, 24, 33, 39, 45, 83, 75, 74, 49, 60, 107, 98, 54, 122, 79, 5, 26, 11, 80, 72, 18, 40, 16, 28, 67, 101, 121, 73, 113, 20, 114, 92, 59, 89, 87, 4, 100, 105, 43, 14, 34, 56, 23, 57, 38, 123, 118, 64, 104, 44, 30, 15, 95, 62, 55, 6, 76, 69, 63, 85, 37, 53, 17, 109, 102, 35, 32, 103, 66, 13, 108, 3, 120, 9, 21, 10, 116, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.37", "21 0.28", "22 -0.15", "23 0.4", "24 -0.15", "25 -0.15", "26 0.09", "27 0.41", "28 0.37", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.16", "38 -0.15", "4 -0.57", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.87", "52 0.15", "53 0.15", "54 0.15", "6 -0.84", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.43", "9 0.14" } }, { 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 { 13, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "6 10 13 14 16 17 18 rings", "6 11 15 19 22 24 25 rings", "6 26 30 31 33 34 35 rings", "6 7 27 32 36 37 38 rings" } } }, count { heavy-atom 38, 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 4 } } }