PC-Compounds ::= { { id { id cid 59963631 }, 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 }, element { o, n, n, n, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 3, 8, 14, 32, 11, 41, 42, 6, 9, 11, 10, 12, 8, 10, 17, 9, 24, 16, 18, 25, 15, 19, 22, 19, 20, 21, 23, 18, 26, 27, 28, 29, 30, 31, 21, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 7, rbottom 9, parity same, 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 }, conformers { { x { { -2786, 10, -4 }, { 3251, 10, -4 }, { 10909, 10, -4 }, { -18943, 10, -4 }, { -25011, 10, -4 }, { -34417, 10, -4 }, { -1928, 10, -3 }, { -8607, 10, -4 }, { -11688, 10, -4 }, { -31184, 10, -4 }, { -28116, 10, -4 }, { -47098, 10, -4 }, { 42762, 10, -4 }, { 22961, 10, -4 }, { 46919, 10, -4 }, { -40771, 10, -4 }, { -16334, 10, -4 }, { -50249, 10, -4 }, { 30784, 10, -4 }, { 27119, 10, -4 }, { 39098, 10, -4 }, { 50983, 10, -4 }, { 59698, 10, -4 }, { -39035, 10, -4 }, { -54661, 10, -4 }, { -43411, 10, -4 }, { -13763, 10, -4 }, { -24886, 10, -4 }, { -7911, 10, -4 }, { -60108, 10, -4 }, { 27504, 10, -4 }, { 8395, 10, -4 }, { 21286, 10, -4 }, { 4219, 10, -3 }, { 52152, 10, -4 }, { 60856, 10, -4 }, { 46316, 10, -4 }, { 61485, 10, -4 }, { 59446, 10, -4 }, { 68211, 10, -4 }, { -21683, 10, -4 }, { -9629, 10, -4 } }, y { { -8847, 10, -4 }, { 16788, 10, -4 }, { 6198, 10, -4 }, { -294, 10, -2 }, { -5692, 10, -4 }, { 3926, 10, -4 }, { 23024, 10, -4 }, { 13511, 10, -4 }, { -1253, 10, -4 }, { 18196, 10, -4 }, { -19325, 10, -4 }, { -312, 10, -4 }, { -9713, 10, -4 }, { 374, 10, -3 }, { -1117, 10, -4 }, { -23398, 10, -4 }, { 37706, 10, -4 }, { -13913, 10, -4 }, { -7283, 10, -4 }, { 12336, 10, -4 }, { 9909, 10, -4 }, { -21566, 10, -4 }, { -3512, 10, -4 }, { 25048, 10, -4 }, { 6901, 10, -4 }, { -33939, 10, -4 }, { 40905, 10, -4 }, { 43694, 10, -4 }, { 40008, 10, -4 }, { -17099, 10, -4 }, { -13959, 10, -4 }, { 285, 10, -4 }, { 21016, 10, -4 }, { 16704, 10, -4 }, { -28385, 10, -4 }, { -18423, 10, -4 }, { -27274, 10, -4 }, { 4141, 10, -4 }, { -13184, 10, -4 }, { -3254, 10, -4 }, { -39128, 10, -4 }, { -27014, 10, -4 } }, z { { 8194, 10, -4 }, { 8888, 10, -4 }, { 12118, 10, -4 }, { 3643, 10, -4 }, { 278, 10, -4 }, { -3505, 10, -4 }, { 732, 10, -4 }, { 495, 10, -3 }, { 4679, 10, -4 }, { -3142, 10, -4 }, { -81, 10, -4 }, { -7689, 10, -4 }, { 2078, 10, -4 }, { 5354, 10, -4 }, { -8092, 10, -4 }, { -4268, 10, -4 }, { 977, 10, -4 }, { -8065, 10, -4 }, { 8801, 10, -4 }, { -4815, 10, -4 }, { -11537, 10, -4 }, { 5946, 10, -4 }, { -15441, 10, -4 }, { -6234, 10, -4 }, { -10702, 10, -4 }, { -4629, 10, -4 }, { 11127, 10, -4 }, { -2331, 10, -4 }, { -563, 10, -3 }, { -11326, 10, -4 }, { 16738, 10, -4 }, { 19961, 10, -4 }, { -7767, 10, -4 }, { -19435, 10, -4 }, { -2539, 10, -4 }, { 9484, 10, -4 }, { 14051, 10, -4 }, { -23075, 10, -4 }, { -20565, 10, -4 }, { -8561, 10, -4 }, { 3202, 10, -4 }, { 6746, 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 "0392F8EF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096003, 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 { 40627, 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 18335706040200257396", "10616163 171 18411983542042369398", "10693767 8 17984677152013106151", "12107183 9 17686052791468457138", "12363563 72 17418380207248342512", "12553582 1 18337672018060693851", "12670546 177 18260266356431103350", "12714826 92 17988925565355957776", "12788726 201 18410292480247158929", "12954195 1 18271527490330806217", "12969540 114 14996281431050861387", "13941206 138 17967813812674628883", "14251757 5 18335424611867085875", "14251764 30 18117287050252097563", "14347332 77 18409725127846919695", "14576447 43 18408608067821327902", "14790565 3 17981046315330867921", "14866123 147 18271247110961049129", "14955137 171 18263093257441535625", "15183329 4 18335420153495574774", "15250474 111 18335415713043105834", "16752209 62 18338224990583514459", "17857418 61 18410289199240518370", "17870717 6 18271815600609632639", "18681886 176 18341613729387941820", "19958102 18 18261946349932120806", "20374829 77 18343578560139026423", "20403669 9 18202002148474772207", "20511986 3 18041827442799102104", "20775438 99 17189785362198415279", "20871999 31 18410013234258371160", "21267235 1 18339363067603842683", "21307412 95 18272087253730029983", "22393880 68 18411426077510816900", "22950370 63 18338520849896303035", "2297311 6 18412549829469930647", "23379529 103 18200321046941511566", "23402539 116 18341043052155586381", "23557571 272 18059582351425845660", "23559900 14 18340481274607287776", "25122255 55 17702957920390481086", "3004659 81 18261387845770945402", "3117164 225 10375331984669250124", "335352 9 18412539917329041853", "44062 13 18270963444838588078", "463206 1 18201431544884919943", "474144 1 17678154041257667650", "559249 180 18191862323726757874", "59755656 520 17557437483002384273", "633830 44 16733557005218641096", "67856867 119 18261669368303643088", "7164475 11 18408881820003962456", "9709674 26 18339636875124777576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 1203, 10, -2 }, { 309, 10, -2 }, { 108, 10, -2 }, { 995, 10, -2 }, { 103, 10, -2 }, { -14, 10, -2 }, { -591, 10, -2 }, { -464, 10, -2 }, { -296, 10, -2 }, { 26, 10, -2 }, { 96, 10, -2 }, { -1, 10, -2 }, { -86, 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 { 995139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2443, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 14, 15, 13, 4, 17, 2, 1, 7, 6, 10, 9, 5, 8, 11, 12, 16, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.18", "11 0.1", "12 -0.15", "13 -0.14", "14 0.1", "15 -0.14", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.49", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.15", "25 0.15", "26 0.15", "3 -0.46", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.9", "41 0.4", "42 0.4", "5 0.09", "6 0.03", "7 -0.12", "8 0.44", "9 0.48" } }, { 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 { 2, 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 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 13 14 15 19 20 21 rings", "6 5 6 11 12 16 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 119 } } }