PC-Compounds ::= { { id { id cid 69255941 }, 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 }, element { o, o, o, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 6, 6, 8, 12, 14, 8, 13, 18, 8, 9, 25, 26, 10, 27, 28, 17, 29, 30, 12, 13, 15, 16, 19, 20, 18, 31, 21, 32, 33, 34, 35, 21, 22, 36, 23, 37, 38, 24, 39, 24, 40, 41 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -4824, 10, -4 }, { -61815, 10, -4 }, { -53374, 10, -4 }, { 9394, 10, -4 }, { -282, 10, -4 }, { -51985, 10, -4 }, { 23553, 10, -4 }, { 10101, 10, -4 }, { 22557, 10, -4 }, { 36028, 10, -4 }, { -14916, 10, -4 }, { -3049, 10, -4 }, { -13026, 10, -4 }, { 21104, 10, -4 }, { -27806, 10, -4 }, { -24236, 10, -4 }, { 34846, 10, -4 }, { -38885, 10, -4 }, { 24137, 10, -4 }, { 29439, 10, -4 }, { -37107, 10, -4 }, { 35504, 10, -4 }, { 40805, 10, -4 }, { 43839, 10, -4 }, { 26653, 10, -4 }, { 31142, 10, -4 }, { 15517, 10, -4 }, { 18549, 10, -4 }, { 39799, 10, -4 }, { 43377, 10, -4 }, { -2904, 10, -3 }, { -22988, 10, -4 }, { 44568, 10, -4 }, { 27768, 10, -4 }, { 31426, 10, -4 }, { 17807, 10, -4 }, { 27143, 10, -4 }, { -45499, 10, -4 }, { 37879, 10, -4 }, { 47277, 10, -4 }, { 52689, 10, -4 } }, y { { -23587, 10, -4 }, { 27, 10, -2 }, { -17162, 10, -4 }, { -5197, 10, -4 }, { 16221, 10, -4 }, { -4985, 10, -4 }, { 15496, 10, -4 }, { 8548, 10, -4 }, { 29473, 10, -4 }, { 36735, 10, -4 }, { -2854, 10, -4 }, { -11584, 10, -4 }, { 10638, 10, -4 }, { -13524, 10, -4 }, { -8084, 10, -4 }, { 18907, 10, -4 }, { 50358, 10, -4 }, { 262, 10, -4 }, { -20989, 10, -4 }, { -14141, 10, -4 }, { 13749, 10, -4 }, { -2907, 10, -3 }, { -22222, 10, -4 }, { -29686, 10, -4 }, { 16034, 10, -4 }, { 9908, 10, -4 }, { 35582, 10, -4 }, { 28886, 10, -4 }, { 37982, 10, -4 }, { 30714, 10, -4 }, { -18639, 10, -4 }, { 29466, 10, -4 }, { 55383, 10, -4 }, { 56749, 10, -4 }, { 49385, 10, -4 }, { -2054, 10, -3 }, { -8517, 10, -4 }, { 20558, 10, -4 }, { -34864, 10, -4 }, { -22729, 10, -4 }, { -35979, 10, -4 } }, z { { 3009, 10, -4 }, { 297, 10, -4 }, { 4321, 10, -4 }, { -815, 10, -4 }, { -452, 10, -3 }, { 1632, 10, -4 }, { -3805, 10, -4 }, { -3202, 10, -4 }, { 206, 10, -3 }, { 2363, 10, -4 }, { -133, 10, -4 }, { 1055, 10, -4 }, { -3117, 10, -4 }, { -591, 10, -4 }, { 1453, 10, -4 }, { -4505, 10, -4 }, { 9022, 10, -4 }, { 5, 10, -3 }, { 10796, 10, -4 }, { -11758, 10, -4 }, { -2938, 10, -4 }, { 11016, 10, -4 }, { -11539, 10, -4 }, { -152, 10, -4 }, { -14302, 10, -4 }, { 1734, 10, -4 }, { -3733, 10, -4 }, { 12266, 10, -4 }, { -7853, 10, -4 }, { 7831, 10, -4 }, { 3746, 10, -4 }, { -6788, 10, -4 }, { 9116, 10, -4 }, { 3647, 10, -4 }, { 19375, 10, -4 }, { 19621, 10, -4 }, { -2077, 10, -3 }, { -4106, 10, -4 }, { 1989, 10, -3 }, { -20246, 10, -4 }, { 17, 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 "0420C30500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 862855, 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 { 40707, 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 18411135845222831629", "10411042 1 18267022743957717190", "1100329 8 18051979117041146185", "11680986 33 18188782758981597251", "12236239 1 17605564236885260070", "12293681 160 18118431513387011678", "12403259 226 18189612756916277988", "12788726 201 17759532067131755274", "13140716 1 18337673006051254377", "13533116 47 18409733971727920501", "13540713 4 18187354433775406837", "138480 1 18338796719861889272", "13955234 65 18411703226817455928", "14347424 109 18340498811665171929", "14739800 52 17417806292101406393", "14790565 3 16896803463236612244", "14955137 171 18269557139407588398", "15196674 1 18263083232143860663", "15230672 131 18048598412162510932", "15536298 74 18410857668105387877", "15664445 248 18199763448934020574", "15927050 60 18196373851658242806", "17804303 29 18263646169365269959", "1813 80 18057611971139288254", "18222031 100 18270959033849639895", "18681886 176 18341329981894367090", "18785283 64 18336822091631286016", "20028762 73 17188419802652205639", "20369508 70 18335984181760197806", "20554085 129 17701246165279996440", "20600515 1 17912079452577659640", "21033648 29 17272263779118932267", "21049683 271 18261967284235704852", "21267235 1 18263090915967479755", "221490 88 18334864913346131139", "22182313 1 17894896439398497749", "23366157 5 18187365450076149620", "23559900 14 18337664227085009561", "23566358 27 18341045315112747718", "249999 5 18339921623220294456", "3004659 81 17751086808355541070", "3286 77 18260830345677141007", "3298306 158 18268156538547310756", "3411729 13 18337949099507685944", "3421961 26 18408885126701317600", "350125 39 18335707092145562909", "465052 167 18337962203400606599", "5104073 3 18409457990415120521", "5385378 56 18340491178638543648", "59554788 62 17970050352632320781", "59755656 215 18337114574377080964", "67856867 119 18411695525856476889", "7364860 26 18412546530987885692", "7495541 125 18335143046516616527", "77188 2 18268148657044620500", "8863177 126 17968679206310151507", "9709674 26 18334298707981455875", "9841814 1 18335135354625588330", "9981440 41 17977378666245559392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 1036, 10, -2 }, { 497, 10, -2 }, { 91, 10, -2 }, { 1319, 10, -2 }, { 605, 10, -2 }, { 1, 10, -2 }, { -302, 10, -2 }, { -5, 10, -1 }, { -958, 10, -2 }, { -139, 10, -2 }, { -81, 10, -2 }, { -26, 10, -2 }, { 105, 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 { 999321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 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, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "11 0.09", "12 0.54", "13 0.18", "14 0.12", "15 -0.15", "16 -0.15", "18 0.13", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.52", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "5 -0.63", "6 0.91", "7 0.06", "8 0.45" } }, { 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 { 5, 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 17 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 11 13 15 16 18 21 rings", "6 14 19 20 22 23 24 rings", "6 4 5 8 11 12 13 rings" } } }, count { heavy-atom 24, 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 5 } } }