PC-Compounds ::= { { id { id cid 67554784 }, 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 }, element { cl, cl, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 20, 29, 15, 22, 12, 14, 15, 10, 40, 41, 22, 23, 47, 24, 25, 50, 24, 26, 11, 12, 31, 13, 32, 33, 34, 35, 14, 36, 37, 38, 39, 16, 19, 20, 18, 21, 22, 42, 19, 43, 44, 45, 21, 46, 24, 48, 49, 26, 27, 28, 29, 51, 30, 52, 30, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 17, above 18, top 21, bottom 22, below 42, 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 }, conformers { { x { { -17737, 10, -4 }, { 45067, 10, -4 }, { -49552, 10, -4 }, { 623, 10, -4 }, { -38162, 10, -4 }, { -54796, 10, -4 }, { 16771, 10, -4 }, { 28813, 10, -4 }, { 4561, 10, -3 }, { -43978, 10, -4 }, { -32261, 10, -4 }, { -49042, 10, -4 }, { -21224, 10, -4 }, { -26566, 10, -4 }, { -39699, 10, -4 }, { -28777, 10, -4 }, { -6283, 10, -4 }, { -19557, 10, -4 }, { -29777, 10, -4 }, { -17686, 10, -4 }, { -7204, 10, -4 }, { 3869, 10, -4 }, { 28353, 10, -4 }, { 3455, 10, -3 }, { 36695, 10, -4 }, { 47111, 10, -4 }, { 35639, 10, -4 }, { 57162, 10, -4 }, { 45729, 10, -4 }, { 56307, 10, -4 }, { -40531, 10, -4 }, { -28196, 10, -4 }, { -35648, 10, -4 }, { -53133, 10, -4 }, { -57138, 10, -4 }, { -13199, 10, -4 }, { -16857, 10, -4 }, { -29932, 10, -4 }, { -18527, 10, -4 }, { -51488, 10, -4 }, { -62376, 10, -4 }, { -266, 10, -3 }, { -24062, 10, -4 }, { -17891, 10, -4 }, { -38238, 10, -4 }, { 1087, 10, -4 }, { 1837, 10, -3 }, { 25519, 10, -4 }, { 35592, 10, -4 }, { 20276, 10, -4 }, { 2736, 10, -3 }, { 65421, 10, -4 }, { 64081, 10, -4 } }, y { { -2419, 10, -4 }, { 45433, 10, -4 }, { -6675, 10, -4 }, { -20488, 10, -4 }, { 6554, 10, -4 }, { 4017, 10, -3 }, { -30909, 10, -4 }, { -2337, 10, -4 }, { -13176, 10, -4 }, { 30521, 10, -4 }, { 34035, 10, -4 }, { 16365, 10, -4 }, { 23539, 10, -4 }, { 944, 10, -3 }, { -4527, 10, -4 }, { -1446, 10, -3 }, { -32495, 10, -4 }, { -35418, 10, -4 }, { -24421, 10, -4 }, { -1388, 10, -3 }, { -22198, 10, -4 }, { -27181, 10, -4 }, { -27259, 10, -4 }, { -14443, 10, -4 }, { 7388, 10, -4 }, { 37, 10, -3 }, { 21298, 10, -4 }, { 7489, 10, -4 }, { 28222, 10, -4 }, { 2146, 10, -3 }, { 31009, 10, -4 }, { 43893, 10, -4 }, { 34575, 10, -4 }, { 15652, 10, -4 }, { 13766, 10, -4 }, { 25778, 10, -4 }, { 24015, 10, -4 }, { 8441, 10, -4 }, { 2208, 10, -4 }, { 49518, 10, -4 }, { 38077, 10, -4 }, { -41939, 10, -4 }, { -44421, 10, -4 }, { -3774, 10, -3 }, { -24943, 10, -4 }, { -21668, 10, -4 }, { -36286, 10, -4 }, { -26377, 10, -4 }, { -35423, 10, -4 }, { -803, 10, -4 }, { 2641, 10, -3 }, { 2326, 10, -4 }, { 26985, 10, -4 } }, z { { 27891, 10, -4 }, { 4149, 10, -4 }, { 12368, 10, -4 }, { -16686, 10, -4 }, { -302, 10, -3 }, { -2803, 10, -4 }, { -3548, 10, -4 }, { -9345, 10, -4 }, { 37, 10, -3 }, { -1012, 10, -4 }, { -10245, 10, -4 }, { -3914, 10, -4 }, { -9092, 10, -4 }, { -11595, 10, -4 }, { 5285, 10, -4 }, { 5609, 10, -4 }, { 2766, 10, -4 }, { -4439, 10, -4 }, { -3356, 10, -4 }, { 14933, 10, -4 }, { 13675, 10, -4 }, { -6913, 10, -4 }, { -11383, 10, -4 }, { -6615, 10, -4 }, { -3747, 10, -4 }, { 2257, 10, -4 }, { -3428, 10, -4 }, { 9021, 10, -4 }, { 3348, 10, -4 }, { 9469, 10, -4 }, { 9397, 10, -4 }, { -7681, 10, -4 }, { -20676, 10, -4 }, { -14076, 10, -4 }, { 2995, 10, -4 }, { -16207, 10, -4 }, { 964, 10, -4 }, { -21982, 10, -4 }, { -10078, 10, -4 }, { -447, 10, -4 }, { 368, 10, -3 }, { 7023, 10, -4 }, { -52, 10, -4 }, { -15028, 10, -4 }, { -10166, 10, -4 }, { 207, 10, -2 }, { 4922, 10, -4 }, { -21929, 10, -4 }, { -1048, 10, -3 }, { -14547, 10, -4 }, { -8226, 10, -4 }, { 13808, 10, -4 }, { 14704, 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 "0406CDE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437361, 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 { 55929, 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 17904193737844969666", "10673678 19 18127132970888459049", "10816530 23 18339354275310429208", "10864689 126 18122065295483345860", "11621639 148 18265341797623469939", "12107183 9 18263064558328067938", "12633257 1 15791734135089325826", "12925494 130 17976542711424237197", "13402501 40 18409449189172834700", "14251764 38 18409445903733778468", "14289585 56 15248523318831652969", "14468879 13 18334020492521043347", "14739800 52 17969215638760719843", "14904385 31 18338228379835684044", "14950920 106 17170103988191254330", "15320467 1 17978507868924846900", "15840311 113 17842872987286387291", "16067690 210 17897150532582378712", "18393751 57 18335429018941628835", "19246450 95 18267280133454197594", "20715895 44 18268707221272001898", "20764821 26 18194680599519836468", "21033648 144 18271817851500147342", "21033648 29 18261123928240849542", "21049683 118 17097218221479702041", "21223535 225 17271462200972286464", "21315764 268 18408602548087044390", "21388113 180 18411699898286496276", "21475661 188 18337108965017845438", "22864921 10 18119811572052391316", "24941158 1 17416988152840026902", "2838139 119 18339636750739907815", "325973 47 18412264995724013880", "3298306 158 18342171154985077752", "376196 1 18340206289025870631", "437795 96 17909256220023966280", "4573279 150 11670355648261894941", "469060 322 17689453988502153970", "5047190 48 18192717971396255260", "5081480 168 17343814528820032942", "508180 173 17977403637365187978", "508706 21 18410854408188514534", "5951187 136 17698167244774466981", "6036956 94 17973442397539109213", "653340 110 18194958763282314892", "6608658 132 17478609466043862326", "9981440 41 18187367601944683099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58448, 10, -2 }, { 1332, 10, -2 }, { 588, 10, -2 }, { 149, 10, -2 }, { 903, 10, -2 }, { 296, 10, -2 }, { 77, 10, -2 }, { 1301, 10, -2 }, { 162, 10, -2 }, { -157, 10, -2 }, { -121, 10, -2 }, { -7, 10, -1 }, { -4, 10, -1 }, { 251, 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 { 1240896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 327, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 65, 27, 16, 117, 17, 10, 97, 72, 129, 136, 22, 78, 31, 52, 86, 4, 100, 81, 23, 29, 84, 131, 34, 39, 132, 38, 125, 37, 49, 110, 91, 87, 2, 24, 139, 60, 130, 68, 114, 112, 123, 80, 40, 127, 111, 83, 46, 7, 63, 103, 104, 109, 47, 20, 126, 28, 44, 15, 118, 108, 30, 53, 41, 116, 133, 124, 12, 69, 90, 122, 6, 144, 9, 93, 107, 61, 18, 3, 54, 113, 89, 95, 26, 43, 138, 105, 50, 64, 55, 92, 66, 14, 25, 143, 145, 119, 147, 115, 62, 76, 99, 128, 56, 35, 32, 98, 77, 8, 33, 67, 71, 82, 94, 146, 142, 70, 36, 13, 137, 135, 134, 140, 121, 79, 101, 5, 51, 106, 45, 102, 141, 75, 48, 57, 59, 120, 58, 42, 19, 96, 21, 88, 74, 73, 85, 11 } } } } }, 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 -0.14", "10 0.27", "12 0.3", "14 0.3", "15 0.62", "16 0.01", "17 0.2", "18 0.14", "19 -0.29", "2 -0.18", "20 0.14", "21 -0.29", "22 0.57", "23 0.48", "24 0.01", "25 -0.15", "26 0.23", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 -0.15", "4 -0.57", "40 0.36", "41 0.36", "45 0.15", "46 0.15", "47 0.37", "5 -0.66", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "6 -0.99", "7 -0.73", "8 0.03", "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 { 76, 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 6 cation", "1 6 donor", "1 7 donor", "1 8 donor", "3 8 9 24 cation", "5 8 9 24 25 26 rings", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }