PC-Compounds ::= { { id { id cid 69707634 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 7, 8, 31, 9, 16, 14, 17, 37, 6, 7, 24, 25, 9, 10, 26, 27, 10, 28, 29, 11, 30, 12, 13, 14, 32, 33, 15, 34, 16, 35, 36, 18, 19, 21, 38, 22, 39, 21, 22, 23, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 13, 10, -2 }, { -10021, 10, -4 }, { -40165, 10, -4 }, { 12236, 10, -4 }, { -24387, 10, -4 }, { -21231, 10, -4 }, { -13525, 10, -4 }, { -4417, 10, -4 }, { -28651, 10, -4 }, { -11921, 10, -4 }, { -23864, 10, -4 }, { -11095, 10, -4 }, { -31375, 10, -4 }, { 1415, 10, -4 }, { -43276, 10, -4 }, { -47196, 10, -4 }, { 25444, 10, -4 }, { 35128, 10, -4 }, { 28778, 10, -4 }, { 51479, 10, -4 }, { 48145, 10, -4 }, { 41795, 10, -4 }, { 65403, 10, -4 }, { -25593, 10, -4 }, { -33991, 10, -4 }, { -17266, 10, -4 }, { -463, 10, -3 }, { 6011, 10, -4 }, { -4345, 10, -4 }, { -9476, 10, -4 }, { -3211, 10, -4 }, { -10805, 10, -4 }, { -1061, 10, -3 }, { -28083, 10, -4 }, { -49291, 10, -4 }, { -56398, 10, -4 }, { 10685, 10, -4 }, { 32661, 10, -4 }, { 21849, 10, -4 }, { 55606, 10, -4 }, { 44288, 10, -4 }, { 71429, 10, -4 }, { 65518, 10, -4 }, { 70126, 10, -4 } }, y { { 17989, 10, -4 }, { -38096, 10, -4 }, { 961, 10, -4 }, { 636, 10, -3 }, { -21977, 10, -4 }, { -11817, 10, -4 }, { -32718, 10, -4 }, { -27652, 10, -4 }, { 1017, 10, -4 }, { -14628, 10, -4 }, { 12016, 10, -4 }, { 11718, 10, -4 }, { 23712, 10, -4 }, { 12516, 10, -4 }, { 24046, 10, -4 }, { 12509, 10, -4 }, { 5072, 10, -4 }, { -1446, 10, -4 }, { 10326, 10, -4 }, { 2545, 10, -4 }, { -271, 10, -3 }, { 9062, 10, -4 }, { 1197, 10, -4 }, { -17014, 10, -4 }, { -26723, 10, -4 }, { -40815, 10, -4 }, { -28603, 10, -4 }, { -25724, 10, -4 }, { -31428, 10, -4 }, { -7361, 10, -4 }, { -45608, 10, -4 }, { 2797, 10, -4 }, { 20219, 10, -4 }, { 32648, 10, -4 }, { 33053, 10, -4 }, { 12249, 10, -4 }, { 229, 10, -3 }, { -5583, 10, -4 }, { 15494, 10, -4 }, { -7793, 10, -4 }, { 13208, 10, -4 }, { 9773, 10, -4 }, { 658, 10, -4 }, { -7966, 10, -4 } }, z { { 6616, 10, -4 }, { 2591, 10, -4 }, { 8634, 10, -4 }, { -10605, 10, -4 }, { -9155, 10, -4 }, { 1598, 10, -4 }, { -10531, 10, -4 }, { 11207, 10, -4 }, { 1548, 10, -4 }, { 10911, 10, -4 }, { -5386, 10, -4 }, { -13079, 10, -4 }, { -5024, 10, -4 }, { -4365, 10, -4 }, { 2159, 10, -4 }, { 8755, 10, -4 }, { -569, 10, -3 }, { -13327, 10, -4 }, { 6794, 10, -4 }, { 4005, 10, -4 }, { -8478, 10, -4 }, { 11641, 10, -4 }, { 9181, 10, -4 }, { -18858, 10, -4 }, { -6757, 10, -4 }, { -16891, 10, -4 }, { -15472, 10, -4 }, { 8406, 10, -4 }, { 21489, 10, -4 }, { 18615, 10, -4 }, { 1532, 10, -4 }, { -19447, 10, -4 }, { -20013, 10, -4 }, { -10256, 10, -4 }, { 2587, 10, -4 }, { 14499, 10, -4 }, { -19802, 10, -4 }, { -23072, 10, -4 }, { 13281, 10, -4 }, { -14529, 10, -4 }, { 21375, 10, -4 }, { 6028, 10, -4 }, { 20121, 10, -4 }, { 5476, 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 "0427A77200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595435, 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 { 40596, 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 { "11045977 3 18131347531986075304", "11405975 8 18411696625848562040", "11524674 6 18131063806293605590", "11720765 8 16764484377918444583", "12035759 4 18268409340264214311", "12236239 1 16950288390578690324", "12293681 4 18060702784214062312", "12422481 6 17751633247979059288", "12500047 106 18412542111287040556", "12553582 1 17458335373465231116", "12616971 3 17312821594083162180", "12633257 1 18410292536308898428", "12788726 201 18048046447505454055", "13004483 165 17696747027949442959", "13544592 145 18272100344552392694", "13551218 46 17968375637309149498", "13583140 156 17060052717988695438", "14251751 93 18335139787042302435", "14866123 147 18409448128648748427", "15042514 8 18191031299390196451", "15348495 7 18201426026795586280", "15375358 24 18131634465475777212", "15420108 30 18268707217641464703", "17913733 40 18126870213437637097", "20554085 129 18125980708051081737", "20600515 1 18342188755745934348", "21033648 29 18270385105986697168", "23559900 14 18343589512901743508", "23728640 28 18335706086912277619", "3298306 158 18263927631298803839", "338550 245 18113902611748668818", "3411729 13 17973167227953852265", "4015057 19 17845638361155098368", "445580 42 17968659461617367794", "465052 167 17024053591084146569", "508706 21 18341341075578570070", "5265222 85 18264225715615681478", "5309563 4 16896249906434403602", "5364581 5 18053369175318065608", "5385378 56 18122353380836821937", "5924683 9 18129372859893072167", "59755656 520 18339635659633137180", "602551 16 18408882967060638060", "7226269 152 18272367542926378032", "81228 2 18048590718988729897", "9862522 239 18041549235891986637", "9953998 17 18336533994331781656" } }, { 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 }, { 1111, 10, -2 }, { 333, 10, -2 }, { 129, 10, -2 }, { 1474, 10, -2 }, { 346, 10, -2 }, { 8, 10, -2 }, { -5, 10, 0 }, { -255, 10, -2 }, { -421, 10, -2 }, { 6, 10, -2 }, { 4, 10, -1 }, { 18, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 967652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2487, 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, 19, 13, 8, 23, 14, 2, 18, 24, 9, 22, 16, 17, 15, 12, 7, 20, 10, 4, 11, 25, 3, 5, 21, 6 } } } } }, 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 -0.29", "11 -0.14", "12 0.2", "13 -0.15", "14 0.57", "15 -0.15", "16 0.16", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "3 -0.62", "30 0.15", "31 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 0.14", "6 -0.17", "7 0.27", "8 0.41", "9 0.34" } }, { 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 { 58, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 2 5 6 7 8 10 rings", "6 3 9 11 13 15 16 rings" } } }, count { heavy-atom 23, 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 } } }