PC-Compounds ::= { { id { id cid 59972062 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 22, 27, 54, 21, 22, 49, 5, 6, 7, 10, 12, 8, 28, 9, 29, 11, 13, 11, 14, 15, 16, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 17, 40, 41, 42, 43, 18, 44, 19, 20, 22, 45, 46, 47, 48, 23, 24, 25, 50, 26, 51, 27, 52, 27, 53 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 12, right 10, rtop 15, rbottom 16, parity same, type planar }, planar { left 15, ltop 10, lbottom 40, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 20, right 19, rtop 45, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { -29847, 10, -4 }, { -7771, 10, -3 }, { -26155, 10, -4 }, { 39583, 10, -4 }, { 44929, 10, -4 }, { 36799, 10, -4 }, { 37326, 10, -4 }, { 31758, 10, -4 }, { 32286, 10, -4 }, { 36941, 10, -4 }, { 29501, 10, -4 }, { 59996, 10, -4 }, { 2878, 10, -3 }, { 29872, 10, -4 }, { 22282, 10, -4 }, { 42693, 10, -4 }, { 13523, 10, -4 }, { -941, 10, -4 }, { -7709, 10, -4 }, { -8241, 10, -4 }, { -39265, 10, -4 }, { -22559, 10, -4 }, { -41181, 10, -4 }, { -50269, 10, -4 }, { -54101, 10, -4 }, { -63188, 10, -4 }, { -65104, 10, -4 }, { 3857, 10, -3 }, { 39473, 10, -4 }, { 25569, 10, -4 }, { 63618, 10, -4 }, { 64512, 10, -4 }, { 63736, 10, -4 }, { 25679, 10, -4 }, { 20599, 10, -4 }, { 37657, 10, -4 }, { 3697, 10, -3 }, { 31125, 10, -4 }, { 1971, 10, -3 }, { 18117, 10, -4 }, { 39681, 10, -4 }, { 39245, 10, -4 }, { 53619, 10, -4 }, { 16906, 10, -4 }, { -2491, 10, -4 }, { -8792, 10, -4 }, { -2967, 10, -4 }, { -18401, 10, -4 }, { -187, 10, -2 }, { -32693, 10, -4 }, { -49589, 10, -4 }, { -55459, 10, -4 }, { -7173, 10, -3 }, { -77167, 10, -4 } }, y { { 25467, 10, -4 }, { -17146, 10, -4 }, { 3189, 10, -4 }, { -5925, 10, -4 }, { 7852, 10, -4 }, { -11857, 10, -4 }, { -12989, 10, -4 }, { -24853, 10, -4 }, { -25985, 10, -4 }, { 18821, 10, -4 }, { -31917, 10, -4 }, { 838, 10, -3 }, { -31196, 10, -4 }, { -3354, 10, -3 }, { 17897, 10, -4 }, { 32803, 10, -4 }, { 2808, 10, -3 }, { 26332, 10, -4 }, { 17524, 10, -4 }, { 35486, 10, -4 }, { -1984, 10, -4 }, { 16051, 10, -4 }, { -15148, 10, -4 }, { 6086, 10, -4 }, { -20243, 10, -4 }, { 991, 10, -4 }, { -12174, 10, -4 }, { -6378, 10, -4 }, { -838, 10, -3 }, { -42049, 10, -4 }, { 13708, 10, -4 }, { -1606, 10, -4 }, { 1338, 10, -3 }, { -23714, 10, -4 }, { -38429, 10, -4 }, { -36372, 10, -4 }, { -30571, 10, -4 }, { -44313, 10, -4 }, { -31669, 10, -4 }, { 7864, 10, -4 }, { 37817, 10, -4 }, { 38747, 10, -4 }, { 33047, 10, -4 }, { 38376, 10, -4 }, { 10699, 10, -4 }, { 45597, 10, -4 }, { 36074, 10, -4 }, { 3222, 10, -3 }, { -3394, 10, -4 }, { -21542, 10, -4 }, { 16343, 10, -4 }, { -30516, 10, -4 }, { 7312, 10, -4 }, { -26385, 10, -4 } }, z { { -8504, 10, -4 }, { 3279, 10, -4 }, { -1904, 10, -4 }, { -62, 10, -4 }, { 469, 10, -4 }, { -12376, 10, -4 }, { 11752, 10, -4 }, { -12875, 10, -4 }, { 11253, 10, -4 }, { 1156, 10, -4 }, { -1061, 10, -4 }, { 404, 10, -4 }, { -26041, 10, -4 }, { 23885, 10, -4 }, { 1219, 10, -4 }, { 1736, 10, -4 }, { 1869, 10, -4 }, { 1768, 10, -4 }, { -5837, 10, -4 }, { 11227, 10, -4 }, { -586, 10, -4 }, { -5635, 10, -4 }, { 3606, 10, -4 }, { -348, 10, -3 }, { 4906, 10, -4 }, { -218, 10, -3 }, { 2012, 10, -4 }, { -21608, 10, -4 }, { 21371, 10, -4 }, { -1449, 10, -4 }, { -8453, 10, -4 }, { 208, 10, -4 }, { 9402, 10, -4 }, { -33415, 10, -4 }, { -25191, 10, -4 }, { -29809, 10, -4 }, { 3168, 10, -3 }, { 22354, 10, -4 }, { 27493, 10, -4 }, { 694, 10, -4 }, { 11002, 10, -4 }, { -6801, 10, -4 }, { 1463, 10, -4 }, { 2632, 10, -4 }, { -12496, 10, -4 }, { 7048, 10, -4 }, { 20827, 10, -4 }, { 13612, 10, -4 }, { 275, 10, -4 }, { 5892, 10, -4 }, { -6822, 10, -4 }, { 8181, 10, -4 }, { -4457, 10, -4 }, { 6272, 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 "039319DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888021, 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 { 40597, 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 { "10669705 251 17754750643371962459", "108634 29 18260277356196185674", "10928967 22 17685792224170893466", "11315621 136 18339931407540637452", "11421498 54 17489597740644473880", "117089 54 17913502237762251862", "12107183 9 18270130020269994961", "12596602 18 16343417435546388825", "12655387 17 18121506748599578221", "13150687 139 17971495111756049748", "13402501 40 18335702792408344602", "13533116 47 18201721795033100033", "1361 2 18341614853900006619", "13617811 41 16370721552855958279", "14251740 57 18202007585940246902", "14556957 393 13695850538364897367", "15003188 105 18188207607369291338", "15347590 135 17845363517908859992", "15483637 11 17761492890873914810", "15484559 13 18117289266487007436", "15927050 60 17406270414162210476", "17492 89 18268993081531562990", "1768 124 18270965777692028343", "17909252 39 18413669097752310808", "19301679 30 18408325514919024553", "19315092 285 17096628925927894138", "19427546 62 17904762537687234032", "1979834 28 18059851779314560042", "21197605 99 18267305520130235402", "21279426 13 18335978676292742997", "21315759 227 18264195933853728988", "21623969 137 18340769329146556012", "23424784 1240 18341619178678450679", "239999 70 18412548708720836766", "25222932 49 18409722972063650198", "3004659 81 18187080693549609680", "345986 75 17917992763482312193", "394071 54 18271538575562224203", "404807 78 17532670111787243162", "4073 2 18188775075670408657", "439807 62 18040992925815261675", "444735 86 18334845156475490027", "463206 1 18268146654809164774", "50009960 94 17897981599905958650", "5309563 4 18340769329094009641", "59755656 215 18334294301039055088", "6823239 73 17985835830909267886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53893, 10, -2 }, { 1642, 10, -2 }, { 498, 10, -2 }, { 143, 10, -2 }, { 2825, 10, -2 }, { 25, 10, -2 }, { 13, 10, -2 }, { -754, 10, -2 }, { -73, 10, -2 }, { -46, 10, -1 }, { -57, 10, -2 }, { -182, 10, -2 }, { -171, 10, -2 }, { 87, 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 { 1132254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 14, 7, 28, 22, 20, 25, 18, 34, 33, 27, 17, 19, 37, 15, 10, 11, 26, 29, 12, 8, 9, 4, 35, 32, 23, 6, 36, 21, 3, 2, 24, 16, 31, 5, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.14", "13 0.14", "14 0.14", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.53", "20 0.14", "21 0.12", "22 0.62", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 0.03", "40 0.15", "44 0.15", "45 0.15", "49 0.37", "5 -0.17", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "6 -0.15", "7 -0.15", "8 -0.14", "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 { 6, 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 { "8", "1 1 acceptor", "1 12 hydrophobe", "1 16 hydrophobe", "1 2 donor", "1 20 hydrophobe", "1 3 donor", "6 21 23 24 25 26 27 rings", "6 4 6 7 8 9 11 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }