PC-Compounds ::= { { id { id cid 44622866 }, 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 }, element { s, s, f, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 17, 21, 21, 23, 27, 13, 14, 10, 11, 12, 18, 19, 18, 20, 45, 21, 24, 22, 29, 13, 33, 34, 14, 35, 36, 15, 16, 37, 38, 39, 40, 17, 19, 18, 41, 42, 43, 44, 22, 46, 47, 26, 24, 25, 27, 28, 48, 49, 30, 50, 51, 52, 53, 54, 55, 31, 32, 31, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -26131, 10, -4 }, { -56127, 10, -4 }, { -72189, 10, -4 }, { -14095, 10, -4 }, { -2821, 10, -4 }, { 17835, 10, -4 }, { 38369, 10, -4 }, { -46808, 10, -4 }, { 67794, 10, -4 }, { -1631, 10, -4 }, { -5227, 10, -4 }, { 3968, 10, -4 }, { -13284, 10, -4 }, { -16692, 10, -4 }, { -2974, 10, -4 }, { 17835, 10, -4 }, { -17822, 10, -4 }, { 24238, 10, -4 }, { 4361, 10, -4 }, { 45975, 10, -4 }, { -43333, 10, -4 }, { 60676, 10, -4 }, { -67369, 10, -4 }, { -60591, 10, -4 }, { -81877, 10, -4 }, { 66118, 10, -4 }, { -66724, 10, -4 }, { -88538, 10, -4 }, { 81006, 10, -4 }, { 79744, 10, -4 }, { 87401, 10, -4 }, { 88911, 10, -4 }, { -1586, 10, -4 }, { 7818, 10, -4 }, { 3918, 10, -4 }, { -7649, 10, -4 }, { -22799, 10, -4 }, { -11821, 10, -4 }, { -17757, 10, -4 }, { -26218, 10, -4 }, { 23097, 10, -4 }, { -21322, 10, -4 }, { -20958, 10, -4 }, { -451, 10, -4 }, { 42888, 10, -4 }, { 4425, 10, -3 }, { 43278, 10, -4 }, { -83919, 10, -4 }, { -86735, 10, -4 }, { 60057, 10, -4 }, { -5928, 10, -3 }, { -74685, 10, -4 }, { -87472, 10, -4 }, { -99228, 10, -4 }, { -84111, 10, -4 }, { 84385, 10, -4 }, { 98038, 10, -4 }, { 96803, 10, -4 }, { 82542, 10, -4 }, { 93458, 10, -4 } }, y { { 7755, 10, -4 }, { 7451, 10, -4 }, { 1005, 10, -4 }, { -40613, 10, -4 }, { -14886, 10, -4 }, { 21521, 10, -4 }, { 9789, 10, -4 }, { 10303, 10, -4 }, { -1997, 10, -4 }, { -23054, 10, -4 }, { -22402, 10, -4 }, { -2689, 10, -4 }, { -32857, 10, -4 }, { -3223, 10, -3 }, { 9213, 10, -4 }, { -2499, 10, -4 }, { 9623, 10, -4 }, { 9755, 10, -4 }, { 20942, 10, -4 }, { -2125, 10, -4 }, { 8665, 10, -4 }, { 1011, 10, -4 }, { 9236, 10, -4 }, { 10631, 10, -4 }, { 9123, 10, -4 }, { 6694, 10, -4 }, { 1241, 10, -3 }, { -4166, 10, -4 }, { 843, 10, -4 }, { 947, 10, -3 }, { 6521, 10, -4 }, { -2444, 10, -4 }, { -16755, 10, -4 }, { -28612, 10, -4 }, { -27869, 10, -4 }, { -15706, 10, -4 }, { -27645, 10, -4 }, { -39736, 10, -4 }, { -38647, 10, -4 }, { -26996, 10, -4 }, { -11871, 10, -4 }, { 1864, 10, -4 }, { 19175, 10, -4 }, { 30568, 10, -4 }, { 18839, 10, -4 }, { -9218, 10, -4 }, { -7145, 10, -4 }, { 11217, 10, -4 }, { 17185, 10, -4 }, { 8957, 10, -4 }, { 15979, 10, -4 }, { 19916, 10, -4 }, { -6336, 10, -4 }, { -3792, 10, -4 }, { -12476, 10, -4 }, { 13925, 10, -4 }, { 8644, 10, -4 }, { -9643, 10, -4 }, { -6864, 10, -4 }, { 6611, 10, -4 } }, z { { -12469, 10, -4 }, { -19025, 10, -4 }, { 2439, 10, -3 }, { -1259, 10, -4 }, { -312, 10, -4 }, { 2301, 10, -4 }, { -581, 10, -4 }, { 4918, 10, -4 }, { 8199, 10, -4 }, { -12439, 10, -4 }, { 12082, 10, -4 }, { 575, 10, -4 }, { -13212, 10, -4 }, { 9999, 10, -4 }, { 2454, 10, -4 }, { -44, 10, -3 }, { 3608, 10, -4 }, { 479, 10, -4 }, { 3243, 10, -4 }, { -2516, 10, -4 }, { -7653, 10, -4 }, { -2894, 10, -4 }, { -6197, 10, -4 }, { 5734, 10, -4 }, { -8941, 10, -4 }, { -14299, 10, -4 }, { 19054, 10, -4 }, { -5227, 10, -4 }, { 7809, 10, -4 }, { -1432, 10, -3 }, { -3094, 10, -4 }, { 20032, 10, -4 }, { -21409, 10, -4 }, { -12103, 10, -4 }, { 14695, 10, -4 }, { 20413, 10, -4 }, { -14821, 10, -4 }, { -216, 10, -2 }, { 18802, 10, -4 }, { 8527, 10, -4 }, { -1851, 10, -4 }, { 10502, 10, -4 }, { 7991, 10, -4 }, { 4682, 10, -4 }, { 124, 10, -4 }, { 568, 10, -3 }, { -11895, 10, -4 }, { -19514, 10, -4 }, { -3309, 10, -4 }, { -23006, 10, -4 }, { 26248, 10, -4 }, { 18686, 10, -4 }, { 5445, 10, -4 }, { -7553, 10, -4 }, { -10821, 10, -4 }, { -23067, 10, -4 }, { -2991, 10, -4 }, { 17642, 10, -4 }, { 27766, 10, -4 }, { 24174, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8E41200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854268, 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 { 55821, 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 { "10050765 1 18122905597466529612", "10165383 225 18333729109613787581", "102385 1 17835798977473836548", "10674148 151 17489864938395258060", "11135926 11 18412547579302511345", "11421498 54 17560803161731059315", "11578080 2 17558253586875266992", "11991303 11 18114465660106751039", "12838862 33 18341316834803736620", "13540713 4 18054785358788619832", "14674994 50 16199295663734276630", "14937079 2 18412265077550328592", "15064986 266 17458635579321866370", "15183329 4 18342457036898992692", "15849732 13 17458064863402754252", "19841028 212 14979687542463937020", "22311459 1 18411699877228456172", "23559900 14 18200024175177022568", "23576562 1 18115313426167992589", "249057 3 18408604790424177884", "3178227 256 18335149678225768225", "335352 9 18411981381863658900", "3383291 50 18273215317746150266", "3552219 110 11815898972264939306", "5758199 1 18131354076972558081", "59755656 520 18335413586801939183", "6371380 46 18343298193221823368", "6523845 18 18409719669450044901", "6669772 16 18337674113710231510", "6691757 9 18201449094210449130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6282, 10, -1 }, { 2814, 10, -2 }, { 276, 10, -2 }, { 164, 10, -2 }, { 2077, 10, -2 }, { 391, 10, -2 }, { -34, 10, -2 }, { -1099, 10, -2 }, { -222, 10, -2 }, { -213, 10, -2 }, { 14, 10, -2 }, { -95, 10, -2 }, { 7, 10, -2 }, { -85, 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 { 130355, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 38, 111, 126, 55, 125, 109, 90, 72, 35, 7, 129, 119, 76, 80, 130, 22, 51, 11, 112, 59, 123, 100, 113, 117, 87, 54, 88, 110, 103, 79, 5, 95, 104, 115, 32, 128, 66, 114, 94, 70, 56, 93, 122, 105, 52, 85, 75, 65, 106, 69, 29, 44, 127, 82, 13, 84, 86, 67, 131, 47, 107, 50, 16, 98, 71, 118, 39, 108, 9, 36, 68, 74, 77, 31, 91, 25, 57, 6, 45, 102, 63, 23, 60, 17, 89, 19, 92, 28, 15, 34, 120, 48, 64, 101, 83, 43, 12, 116, 49, 26, 96, 46, 41, 97, 27, 24, 2, 42, 14, 40, 73, 81, 18, 78, 8, 58, 20, 62, 121, 33, 37, 3, 61, 10, 124, 21, 30, 99, 4 } } } } }, 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 -0.29", "10 0.37", "11 0.37", "12 0.1", "13 0.28", "14 0.28", "15 -0.14", "16 -0.15", "17 0.37", "18 0.41", "19 0.16", "2 -0.08", "20 0.51", "21 0.43", "22 0.17", "23 -0.14", "24 0.05", "25 0.18", "26 -0.15", "27 0.52", "29 0.17", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.14", "4 -0.56", "41 0.15", "44 0.15", "45 0.4", "5 -0.84", "50 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.87", "8 -0.57", "9 -0.62" } }, { 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 { 102, 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 28 hydrophobe", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 6 7 18 cation", "5 2 8 21 23 24 rings", "6 4 5 10 11 13 14 rings", "6 6 12 15 16 18 19 rings", "6 9 22 26 29 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }