PC-Compounds ::= { { id { id cid 3790826 }, 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 }, element { s, o, o, o, 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, 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, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 21, 10, 15, 13, 25, 16, 28, 15, 24, 29, 26, 30, 10, 18, 33, 18, 19, 11, 31, 12, 14, 13, 15, 16, 17, 32, 17, 34, 20, 21, 22, 23, 35, 24, 36, 27, 37, 26, 38, 39, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 11, below 31, 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 }, conformers { { x { { -7016, 10, -4 }, { -28431, 10, -4 }, { -1343, 10, -3 }, { -17972, 10, -4 }, { -17711, 10, -4 }, { 28142, 10, -4 }, { 52833, 10, -4 }, { -26883, 10, -4 }, { -4851, 10, -4 }, { -33449, 10, -4 }, { -3011, 10, -3 }, { -23835, 10, -4 }, { -19592, 10, -4 }, { -32491, 10, -4 }, { -22703, 10, -4 }, { -21902, 10, -4 }, { -28318, 10, -4 }, { -13396, 10, -4 }, { 7834, 10, -4 }, { 19368, 10, -4 }, { 8664, 10, -4 }, { 18197, 10, -4 }, { 31773, 10, -4 }, { 29413, 10, -4 }, { -19714, 10, -4 }, { 41807, 10, -4 }, { 42987, 10, -4 }, { -4838, 10, -4 }, { 2507, 10, -3 }, { 60552, 10, -4 }, { -44273, 10, -4 }, { -37464, 10, -4 }, { -32848, 10, -4 }, { -30098, 10, -4 }, { 17268, 10, -4 }, { 8629, 10, -4 }, { 33062, 10, -4 }, { -15429, 10, -4 }, { -3058, 10, -3 }, { -17638, 10, -4 }, { 52605, 10, -4 }, { -383, 10, -3 }, { 2666, 10, -4 }, { -3173, 10, -4 }, { 23884, 10, -4 }, { 33214, 10, -4 }, { 15707, 10, -4 }, { 64529, 10, -4 }, { 68931, 10, -4 }, { 54514, 10, -4 } }, y { { 43162, 10, -4 }, { 13571, 10, -4 }, { -25981, 10, -4 }, { -33202, 10, -4 }, { -3722, 10, -4 }, { -20134, 10, -4 }, { -8496, 10, -4 }, { 27862, 10, -4 }, { 19326, 10, -4 }, { 16376, 10, -4 }, { 3971, 10, -4 }, { -4912, 10, -4 }, { -17434, 10, -4 }, { 502, 10, -4 }, { 1167, 10, -4 }, { -21001, 10, -4 }, { -12093, 10, -4 }, { 28812, 10, -4 }, { 23631, 10, -4 }, { 15355, 10, -4 }, { 36282, 10, -4 }, { 1462, 10, -4 }, { 21186, 10, -4 }, { -6585, 10, -4 }, { -38608, 10, -4 }, { -745, 10, -4 }, { 13141, 10, -4 }, { -34116, 10, -4 }, { -2693, 10, -3 }, { -11846, 10, -4 }, { 1788, 10, -3 }, { 734, 10, -3 }, { 357, 10, -2 }, { -14974, 10, -4 }, { 41808, 10, -4 }, { -3257, 10, -4 }, { 31954, 10, -4 }, { -46171, 10, -4 }, { -38091, 10, -4 }, { -41578, 10, -4 }, { 17753, 10, -4 }, { -2753, 10, -3 }, { -31552, 10, -4 }, { -44433, 10, -4 }, { -37568, 10, -4 }, { -25741, 10, -4 }, { -23183, 10, -4 }, { -2802, 10, -4 }, { -18103, 10, -4 }, { -17483, 10, -4 } }, z { { 9834, 10, -4 }, { -18014, 10, -4 }, { -10366, 10, -4 }, { 16118, 10, -4 }, { -28967, 10, -4 }, { 585, 10, -4 }, { -4644, 10, -4 }, { 961, 10, -4 }, { 68, 10, -4 }, { -4685, 10, -4 }, { 264, 10, -3 }, { -587, 10, -3 }, { -1817, 10, -4 }, { 15827, 10, -4 }, { -1903, 10, -3 }, { 11471, 10, -4 }, { 20241, 10, -4 }, { 3013, 10, -4 }, { 3434, 10, -4 }, { 1365, 10, -4 }, { 8861, 10, -4 }, { 1967, 10, -4 }, { -1254, 10, -4 }, { -47, 10, -4 }, { -12644, 10, -4 }, { -2666, 10, -4 }, { -3268, 10, -4 }, { 2159, 10, -3 }, { -11574, 10, -4 }, { 6873, 10, -4 }, { -5371, 10, -4 }, { 22623, 10, -4 }, { 3471, 10, -4 }, { 30573, 10, -4 }, { 12377, 10, -4 }, { 408, 10, -3 }, { -1981, 10, -4 }, { -601, 10, -3 }, { -11342, 10, -4 }, { -22966, 10, -4 }, { -5347, 10, -4 }, { 30274, 10, -4 }, { 14045, 10, -4 }, { 24805, 10, -4 }, { -9345, 10, -4 }, { -18788, 10, -4 }, { -15828, 10, -4 }, { 11585, 10, -4 }, { 3679, 10, -4 }, { 14054, 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 "0039D7EA00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188933, 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 { 55923, 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 { "10675989 125 17256796799028611420", "10764073 3 18263104201007474587", "107951 10 17750234704044489209", "11513181 2 17771058289995720830", "12156800 1 16385158019420156123", "12553582 1 18342175574749271784", "12633257 1 18266198251664760419", "12712778 12 18189594117506858432", "12788726 201 18125992768118671856", "13122387 1 18266464213177243642", "13140716 1 18339364175256713656", "13402501 40 18335147539110274939", "1361 2 16899884891923388519", "14279260 333 18265057938871539334", "14659021 117 18269533036283011032", "14725015 67 18335978701481824019", "14863182 85 15955009730639134795", "17974551 9 17910704242762098969", "19930381 70 18269554945085469183", "20764821 26 18338796818514008550", "20775438 99 17120805228101861903", "20775530 9 17756431817302143938", "238 59 17620437609197512876", "3298306 158 17255686296109734157", "3383291 50 18342168943404091335", "3411729 13 17335916590896410921", "3493558 16 15187440049329861059", "445580 42 18334292037781006138", "469060 322 17478598470394677898", "6287921 2 17111870703492642659", "70251023 43 17908131428033867615", "9709674 26 18198065777131406228" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57606, 10, -2 }, { 823, 10, -2 }, { 529, 10, -2 }, { 18, 10, -1 }, { 1248, 10, -2 }, { 94, 10, -2 }, { -28, 10, -2 }, { -252, 10, -2 }, { 0, 10, 0 }, { -18, 10, -1 }, { 135, 10, -2 }, { -192, 10, -2 }, { -119, 10, -2 }, { 58, 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 { 1254519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 62, 50, 32, 74, 82, 169, 39, 108, 143, 105, 44, 77, 131, 135, 71, 156, 132, 79, 155, 24, 113, 48, 91, 152, 26, 107, 162, 83, 120, 46, 31, 64, 103, 139, 123, 160, 159, 1, 177, 87, 69, 35, 117, 47, 53, 15, 158, 97, 106, 116, 114, 42, 119, 61, 17, 28, 3, 171, 101, 175, 133, 27, 10, 73, 45, 51, 166, 9, 147, 86, 122, 57, 161, 100, 67, 59, 2, 7, 102, 141, 90, 33, 85, 72, 43, 88, 127, 172, 11, 6, 98, 142, 94, 60, 49, 173, 111, 145, 148, 84, 95, 63, 12, 137, 80, 124, 81, 52, 153, 136, 163, 65, 174, 41, 170, 110, 54, 66, 55, 13, 115, 37, 93, 138, 20, 157, 130, 176, 168, 128, 126, 144, 125, 165, 34, 104, 140, 38, 40, 76, 92, 167, 5, 154, 178, 109, 21, 36, 29, 78, 121, 89, 25, 150, 23, 164, 129, 19, 75, 134, 118, 99, 30, 151, 14, 96, 4, 68, 58, 70, 18, 22, 146, 149, 16, 112, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.79", "11 -0.14", "12 0.09", "13 0.08", "14 -0.15", "15 0.63", "16 0.08", "17 -0.15", "18 0.46", "19 0.17", "2 -0.43", "20 0.05", "21 -0.11", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.57" } }, { 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 { 74, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 8 9 18 cation", "5 1 9 18 19 21 rings", "5 2 10 11 12 15 rings", "6 11 12 13 14 16 17 rings", "6 20 22 23 24 26 27 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 2 } } }