PC-Compounds ::= { { id { id cid 69790953 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 13, 13, 14, 14, 14, 15, 16, 16, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 26, 18, 27, 11, 12, 21, 9, 11, 10, 11, 12, 15, 12, 18, 9, 10, 13, 16, 20, 17, 28, 15, 18, 22, 23, 19, 29, 19, 30, 34, 35, 36, 31, 32, 33, 24, 37, 25, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -63693, 10, -4 }, { 22731, 10, -4 }, { 7038, 10, -4 }, { -10243, 10, -4 }, { -14659, 10, -4 }, { 30289, 10, -4 }, { 14957, 10, -4 }, { -3262, 10, -3 }, { -23262, 10, -4 }, { -27622, 10, -4 }, { -6649, 10, -4 }, { 1799, 10, -3 }, { -46207, 10, -4 }, { 38789, 10, -4 }, { 40689, 10, -4 }, { -27891, 10, -4 }, { -50557, 10, -4 }, { 25595, 10, -4 }, { -41386, 10, -4 }, { -36535, 10, -4 }, { 10789, 10, -4 }, { 49738, 10, -4 }, { 53757, 10, -4 }, { 62691, 10, -4 }, { 64699, 10, -4 }, { -67412, 10, -4 }, { 8984, 10, -4 }, { -53538, 10, -4 }, { -20911, 10, -4 }, { -44012, 10, -4 }, { 1905, 10, -3 }, { 2604, 10, -4 }, { 13635, 10, -4 }, { -41282, 10, -4 }, { -30816, 10, -4 }, { -44221, 10, -4 }, { 48326, 10, -4 }, { 55599, 10, -4 }, { 71173, 10, -4 }, { 74777, 10, -4 }, { -78207, 10, -4 }, { -62597, 10, -4 }, { -65582, 10, -4 }, { 8377, 10, -4 }, { 3585, 10, -4 }, { 4344, 10, -4 } }, y { { -11688, 10, -4 }, { -25748, 10, -4 }, { 17207, 10, -4 }, { 1449, 10, -4 }, { 23845, 10, -4 }, { 13478, 10, -4 }, { -4515, 10, -4 }, { 7779, 10, -4 }, { -165, 10, -3 }, { 20407, 10, -4 }, { 14026, 10, -4 }, { 8237, 10, -4 }, { 4427, 10, -4 }, { -8527, 10, -4 }, { 5054, 10, -4 }, { -14401, 10, -4 }, { -8391, 10, -4 }, { -12676, 10, -4 }, { -17812, 10, -4 }, { 31346, 10, -4 }, { 31427, 10, -4 }, { -17243, 10, -4 }, { 9578, 10, -4 }, { -12451, 10, -4 }, { 975, 10, -4 }, { -25019, 10, -4 }, { -29113, 10, -4 }, { 1164, 10, -3 }, { -21949, 10, -4 }, { -27984, 10, -4 }, { 33314, 10, -4 }, { 37754, 10, -4 }, { 34944, 10, -4 }, { 2851, 10, -3 }, { 40509, 10, -4 }, { 33741, 10, -4 }, { -27763, 10, -4 }, { 20044, 10, -4 }, { -19151, 10, -4 }, { 4797, 10, -4 }, { -2589, 10, -3 }, { -32377, 10, -4 }, { -27056, 10, -4 }, { -39744, 10, -4 }, { -27582, 10, -4 }, { -23469, 10, -4 } }, z { { 582, 10, -4 }, { 5734, 10, -4 }, { -2749, 10, -4 }, { -4641, 10, -4 }, { 308, 10, -3 }, { -3133, 10, -4 }, { 1541, 10, -4 }, { 1215, 10, -4 }, { -334, 10, -3 }, { 4266, 10, -4 }, { -1359, 10, -4 }, { -1368, 10, -4 }, { 254, 10, -3 }, { 1186, 10, -4 }, { -1846, 10, -4 }, { -6495, 10, -4 }, { -681, 10, -4 }, { 2758, 10, -4 }, { -5204, 10, -4 }, { 9211, 10, -4 }, { -3187, 10, -4 }, { 2511, 10, -4 }, { -3495, 10, -4 }, { 814, 10, -4 }, { -2193, 10, -4 }, { -291, 10, -3 }, { 7164, 10, -4 }, { 6056, 10, -4 }, { -10065, 10, -4 }, { -7908, 10, -4 }, { -10146, 10, -4 }, { -6826, 10, -4 }, { 6794, 10, -4 }, { 18659, 10, -4 }, { 11056, 10, -4 }, { 1793, 10, -4 }, { 4858, 10, -4 }, { -5852, 10, -4 }, { 1829, 10, -4 }, { -3535, 10, -4 }, { -13, 10, -2 }, { 3619, 10, -4 }, { -13515, 10, -4 }, { 9678, 10, -4 }, { -2237, 10, -4 }, { 15324, 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 "0428ECE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1124693, 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 { 40687, 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 { "10595046 47 18410013230480290496", "10616163 171 18340768139488120103", "1100329 8 18266176330125476351", "11135609 187 18043252538338813908", "11524674 6 16200433585090939831", "11578080 2 17170099353620926799", "11963148 33 18410285904927782326", "12107183 9 17690843358765906867", "12107698 1 18342174500896333807", "12166972 35 17967533501432906812", "12236239 1 18408325475372658404", "12516196 113 18412824707092044344", "12553582 1 18339063956631448271", "12596602 18 17703795842180509371", "12760667 363 18341048605875386583", "12838862 33 18265313131776846271", "13402501 40 18259987110363701331", "13533116 47 18339924947298238377", "13631057 29 18413387635744566233", "13862211 1 18334293150504764954", "14068700 675 18342455984542334201", "14394314 77 18412268307043585745", "14790565 3 18409173190880865180", "14931854 50 18261106374862576319", "15196674 1 18410293567227351188", "15927050 60 12716874568921330526", "17349148 13 17749393624988611968", "17492 89 18267583507377620175", "17857418 61 18410292510222362725", "1813 80 17531820051938854380", "18681886 176 18409163338278499440", "20028762 73 18342175579092153790", "21033648 29 12036023446808904636", "21054139 6 18334295357838477650", "21065198 48 18338234864628866642", "21130935 74 18269550547582452586", "21197605 99 18341051899957560254", "21236236 1 18411702054022163536", "21267235 1 18411705395533152094", "21673915 165 18410575063546997046", "21792934 111 18272365409018397009", "23522609 53 18123503610948094657", "23559900 14 18339070592757302041", "23622692 118 18412544327691034661", "25147074 1 18338815488732238645", "3004659 81 18187076300071709781", "335352 9 18412260624185421429", "34797466 226 17203615921632596460", "350125 39 18412263934972106041", "4214541 1 18340487772512946309", "4461854 278 17987810725233613479", "46194498 28 17241041132087329357", "463206 1 18195805400284381407", "465052 167 18270685375992632287", "5104073 3 18271236128550124160", "559249 180 18410572860534917781", "999808 66 17968387835691750515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 519, 10, 0 }, { 1554, 10, -2 }, { 336, 10, -2 }, { 74, 10, -2 }, { 1, 10, 0 }, { 78, 10, -2 }, { 3, 10, -2 }, { -785, 10, -2 }, { -55, 10, -2 }, { -23, 10, -1 }, { 5, 10, -1 }, { -14, 10, -2 }, { 0, 10, 0 }, { -154, 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 { 1151282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2759, 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, 40, 2, 24, 39, 20, 4, 22, 37, 6, 7, 19, 9, 41, 21, 5, 26, 43, 23, 36, 34, 25, 12, 16, 17, 14, 31, 3, 38, 29, 28, 18, 42, 8, 27, 35, 13, 32, 30, 10, 15, 11, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.17", "11 0.72", "12 0.72", "13 -0.15", "15 0.31", "16 -0.15", "17 0.08", "18 0.39", "19 -0.15", "2 -0.36", "20 0.14", "21 0.37", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "9 0.31" } }, { 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 { 4, 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 4 acceptor", "4 3 4 5 11 cation", "4 3 6 7 12 cation", "6 14 15 22 23 24 25 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 15 18 rings", "6 8 9 13 16 17 19 rings" } } }, count { heavy-atom 27, 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 1 } } }