PC-Compounds ::= { { id { id cid 68464386 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 13, 17, 63, 10, 11, 13, 12, 14, 15, 22, 23, 24, 8, 9, 10, 31, 9, 32, 33, 34, 35, 36, 37, 12, 38, 39, 17, 40, 14, 21, 20, 25, 18, 19, 41, 42, 43, 22, 44, 45, 23, 46, 47, 21, 26, 52, 48, 49, 50, 51, 29, 30, 53, 28, 54, 27, 55, 28, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 11, bottom 17, below 40, 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, 63 }, conformers { { x { { -31659, 10, -4 }, { 4374, 10, -3 }, { 26676, 10, -4 }, { 49011, 10, -4 }, { 22507, 10, -4 }, { -65721, 10, -4 }, { 65636, 10, -4 }, { 69035, 10, -4 }, { 79569, 10, -4 }, { 63101, 10, -4 }, { 4397, 10, -3 }, { 32198, 10, -4 }, { 40217, 10, -4 }, { 26452, 10, -4 }, { 8919, 10, -4 }, { -40318, 10, -4 }, { 3681, 10, -3 }, { -53681, 10, -4 }, { -42347, 10, -4 }, { 3984, 10, -4 }, { 15085, 10, -4 }, { -63854, 10, -4 }, { -52894, 10, -4 }, { -73343, 10, -4 }, { 534, 10, -4 }, { -9846, 10, -4 }, { -18281, 10, -4 }, { -13145, 10, -4 }, { -86457, 10, -4 }, { -759, 10, -2 }, { 59627, 10, -4 }, { 65132, 10, -4 }, { 69921, 10, -4 }, { 87438, 10, -4 }, { 82769, 10, -4 }, { 66103, 10, -4 }, { 6896, 10, -3 }, { 52103, 10, -4 }, { 40737, 10, -4 }, { 27173, 10, -4 }, { -36098, 10, -4 }, { 38788, 10, -4 }, { 45863, 10, -4 }, { -57538, 10, -4 }, { -52117, 10, -4 }, { -32862, 10, -4 }, { -45103, 10, -4 }, { -73198, 10, -4 }, { -60111, 10, -4 }, { -48975, 10, -4 }, { -53891, 10, -4 }, { 14757, 10, -4 }, { -67864, 10, -4 }, { 4418, 10, -4 }, { -13925, 10, -4 }, { -19678, 10, -4 }, { -93147, 10, -4 }, { -85021, 10, -4 }, { -91803, 10, -4 }, { -83421, 10, -4 }, { -66983, 10, -4 }, { -79711, 10, -4 }, { 298, 10, -2 } }, y { { -8556, 10, -4 }, { 1423, 10, -3 }, { -36208, 10, -4 }, { 2475, 10, -4 }, { -6608, 10, -4 }, { 7189, 10, -4 }, { 18475, 10, -4 }, { 17337, 10, -4 }, { 2145, 10, -3 }, { 6073, 10, -4 }, { -3964, 10, -4 }, { -13405, 10, -4 }, { 7166, 10, -4 }, { 2922, 10, -4 }, { -8607, 10, -4 }, { -5071, 10, -4 }, { -26519, 10, -4 }, { -12291, 10, -4 }, { 10052, 10, -4 }, { -118, 10, -4 }, { 6982, 10, -4 }, { -7384, 10, -4 }, { 14212, 10, -4 }, { 1187, 10, -3 }, { -17134, 10, -4 }, { -98, 10, -4 }, { -8541, 10, -4 }, { -1693, 10, -3 }, { 4152, 10, -4 }, { 26849, 10, -4 }, { 26889, 10, -4 }, { 24919, 10, -4 }, { 7503, 10, -4 }, { 14349, 10, -4 }, { 31798, 10, -4 }, { 7878, 10, -4 }, { -2476, 10, -4 }, { -9361, 10, -4 }, { 4133, 10, -4 }, { -15481, 10, -4 }, { -8014, 10, -4 }, { -25478, 10, -4 }, { -30251, 10, -4 }, { -10965, 10, -4 }, { -23088, 10, -4 }, { 15055, 10, -4 }, { 13531, 10, -4 }, { -1301, 10, -3 }, { -10201, 10, -4 }, { 11797, 10, -4 }, { 25098, 10, -4 }, { 14365, 10, -4 }, { 10307, 10, -4 }, { -23708, 10, -4 }, { 6415, 10, -4 }, { -23646, 10, -4 }, { 9058, 10, -4 }, { -6019, 10, -4 }, { 369, 10, -3 }, { 3011, 10, -3 }, { 32845, 10, -4 }, { 29482, 10, -4 }, { -44468, 10, -4 } }, z { { 9069, 10, -4 }, { 20907, 10, -4 }, { -3398, 10, -4 }, { 156, 10, -3 }, { 643, 10, -4 }, { -10552, 10, -4 }, { -605, 10, -3 }, { -20621, 10, -4 }, { -10758, 10, -4 }, { 1827, 10, -4 }, { -10627, 10, -4 }, { -7883, 10, -4 }, { 11475, 10, -4 }, { 9747, 10, -4 }, { 1093, 10, -4 }, { -1659, 10, -4 }, { -1514, 10, -4 }, { -125, 10, -4 }, { -1691, 10, -4 }, { 1105, 10, -3 }, { 16444, 10, -4 }, { -10441, 10, -4 }, { -1196, 10, -3 }, { 1001, 10, -4 }, { -6244, 10, -4 }, { 1377, 10, -3 }, { 6477, 10, -4 }, { -3375, 10, -4 }, { 2167, 10, -4 }, { -333, 10, -4 }, { -2811, 10, -4 }, { -273, 10, -2 }, { -25069, 10, -4 }, { -8533, 10, -4 }, { -10828, 10, -4 }, { 12211, 10, -4 }, { -1748, 10, -4 }, { -15603, 10, -4 }, { -17293, 10, -4 }, { -17413, 10, -4 }, { -1136, 10, -3 }, { 9208, 10, -4 }, { -6412, 10, -4 }, { 1006, 10, -3 }, { -1278, 10, -4 }, { -4006, 10, -4 }, { 8342, 10, -4 }, { -9629, 10, -4 }, { -20388, 10, -4 }, { -21943, 10, -4 }, { -12206, 10, -4 }, { 24347, 10, -4 }, { 10377, 10, -4 }, { -13948, 10, -4 }, { 21455, 10, -4 }, { -8898, 10, -4 }, { 9338, 10, -4 }, { 5951, 10, -4 }, { -739, 10, -3 }, { 695, 10, -3 }, { 1741, 10, -4 }, { -10268, 10, -4 }, { 671, 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 "0414AF0200000003" }, { 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 { 677743, 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 { 56009, 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 { "10 15 17748547052527411225", "10533779 47 14201658890087972720", "10554248 39 18336251372060973166", "106641 1 15719393954200085369", "10693767 8 16415212135590840182", "11386260 185 16845288397618190488", "11408170 132 18130231445562734108", "11607047 141 17169541913720182226", "12539765 74 17748829622742154578", "12616971 3 12396304776393821259", "13383665 225 18263943084808237996", "13540713 5 17629498401639872298", "13668630 136 15698280036152969277", "14251757 52 18113900485476152388", "14675020 138 17988059137810185138", "14849402 71 16950850313919000997", "14931854 50 17846508036645635122", "14933364 13 18272086085635295105", 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32 16660355970764246552", "4098825 35 18340765936813202707", "465052 167 9223235139927110618", "504579 68 17203614787091200569", "5104073 3 12685672095382752164", "5718773 13 10592044652366358725", "5758199 1 16443062815659849240", "5937810 71 18272942613267368353", "59682541 52 16917076551282518596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 2411, 10, -2 }, { 253, 10, -2 }, { 144, 10, -2 }, { 1906, 10, -2 }, { 79, 10, -2 }, { 18, 10, -2 }, { -1817, 10, -2 }, { -783, 10, -2 }, { -167, 10, -2 }, { -7, 10, -1 }, { -164, 10, -2 }, { -52, 10, -2 }, { -46, 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 { 1252657, 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 { 3238, 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 { 3, 49, 82, 68, 54, 73, 78, 67, 88, 60, 2, 65, 52, 12, 62, 91, 15, 79, 1, 24, 17, 75, 23, 46, 83, 32, 34, 58, 44, 38, 89, 81, 84, 63, 18, 8, 69, 45, 71, 77, 7, 50, 57, 85, 5, 70, 48, 51, 20, 47, 36, 35, 33, 10, 59, 86, 56, 9, 90, 21, 72, 19, 11, 6, 13, 40, 61, 31, 76, 87, 30, 37, 39, 14, 43, 4, 80, 55, 25, 66, 29, 53, 26, 16, 64, 22, 42, 74, 28, 41, 27 } } } } }, 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 { "35", "1 -0.36", "10 0.4", "11 0.3", "12 0.26", "13 0.71", "14 -0.24", "15 -0.15", "16 0.28", "17 0.28", "2 -0.57", "21 -0.15", "22 0.27", "23 0.27", "24 0.27", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.68", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "4 -0.66", "5 0.05", "52 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.81", "63 0.4", "7 -0.19", "8 -0.2", "9 -0.2" } }, { 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 { 84, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 6 cation", "3 24 29 30 hydrophobe", "5 5 14 15 20 21 rings", "6 15 20 25 26 27 28 rings", "6 4 5 11 12 13 14 rings", "6 6 16 18 19 22 23 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }