PC-Compounds ::= { { id { id cid 3108374 }, 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 }, element { o, o, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 21, 16, 22, 4, 8, 15, 5, 6, 23, 7, 9, 11, 24, 25, 10, 14, 10, 26, 27, 12, 13, 28, 29, 12, 17, 18, 16, 16, 30, 31, 32, 33, 19, 34, 20, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -19188, 10, -4 }, { -39154, 10, -4 }, { 16035, 10, -4 }, { 14483, 10, -4 }, { 1, 10, -2 }, { 23863, 10, -4 }, { -10604, 10, -4 }, { 5923, 10, -4 }, { -2365, 10, -4 }, { -8032, 10, -4 }, { 21967, 10, -4 }, { 905, 10, -3 }, { -15709, 10, -4 }, { -23735, 10, -4 }, { 29372, 10, -4 }, { -26268, 10, -4 }, { 32975, 10, -4 }, { 7731, 10, -4 }, { 31362, 10, -4 }, { 18763, 10, -4 }, { -20282, 10, -4 }, { -46286, 10, -4 }, { 16944, 10, -4 }, { 34323, 10, -4 }, { 21996, 10, -4 }, { 7561, 10, -4 }, { 6537, 10, -4 }, { -9276, 10, -4 }, { -15444, 10, -4 }, { -31996, 10, -4 }, { 37099, 10, -4 }, { 31904, 10, -4 }, { 29998, 10, -4 }, { 42867, 10, -4 }, { -1625, 10, -4 }, { 3992, 10, -3 }, { 17497, 10, -4 }, { -29008, 10, -4 }, { -21583, 10, -4 }, { -11241, 10, -4 }, { -41327, 10, -4 }, { -56334, 10, -4 }, { -47145, 10, -4 } }, y { { -21424, 10, -4 }, { -351, 10, -3 }, { 29317, 10, -4 }, { 15212, 10, -4 }, { 10086, 10, -4 }, { 5758, 10, -4 }, { 1921, 10, -3 }, { 37757, 10, -4 }, { -388, 10, -3 }, { 34007, 10, -4 }, { -8644, 10, -4 }, { -13283, 10, -4 }, { -8244, 10, -4 }, { 14492, 10, -4 }, { 34639, 10, -4 }, { 831, 10, -4 }, { -17348, 10, -4 }, { -26733, 10, -4 }, { -3064, 10, -3 }, { -3531, 10, -3 }, { -26799, 10, -4 }, { -5494, 10, -4 }, { 14551, 10, -4 }, { 8502, 10, -4 }, { 6462, 10, -4 }, { 48338, 10, -4 }, { 36798, 10, -4 }, { 37246, 10, -4 }, { 39354, 10, -4 }, { 21516, 10, -4 }, { 29648, 10, -4 }, { 33716, 10, -4 }, { 45237, 10, -4 }, { -13776, 10, -4 }, { -3095, 10, -3 }, { -37318, 10, -4 }, { -45632, 10, -4 }, { -2265, 10, -3 }, { -37624, 10, -4 }, { -24827, 10, -4 }, { -13035, 10, -4 }, { -9042, 10, -4 }, { 3923, 10, -4 } }, z { { -1108, 10, -4 }, { -2009, 10, -4 }, { -2565, 10, -4 }, { 185, 10, -3 }, { 536, 10, -4 }, { -5993, 10, -4 }, { -246, 10, -4 }, { 3999, 10, -4 }, { 763, 10, -4 }, { -897, 10, -4 }, { -1779, 10, -4 }, { 1521, 10, -4 }, { -95, 10, -4 }, { -1107, 10, -4 }, { 431, 10, -4 }, { -1, 10, -1 }, { -1586, 10, -4 }, { 5416, 10, -4 }, { 2194, 10, -4 }, { 5749, 10, -4 }, { -1425, 10, -3 }, { 10175, 10, -4 }, { 12563, 10, -4 }, { -4243, 10, -4 }, { -16791, 10, -4 }, { 1598, 10, -4 }, { 14927, 10, -4 }, { -1131, 10, -3 }, { 5165, 10, -4 }, { -1944, 10, -4 }, { -5486, 10, -4 }, { 11053, 10, -4 }, { -2312, 10, -4 }, { -4332, 10, -4 }, { 8907, 10, -4 }, { 2425, 10, -4 }, { 8893, 10, -4 }, { -19388, 10, -4 }, { -13416, 10, -4 }, { -20102, 10, -4 }, { 16368, 10, -4 }, { 7726, 10, -4 }, { 1569, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002F6E1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 90917, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35616, 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 { "10319926 262 16830922419440583024", "10411042 1 18266178323159301603", "10616163 171 17618223901612753686", "10906281 52 17620482311687147133", "10967382 1 18410293648362192416", "1100329 8 18338800129907523922", "11578080 2 17557955421650720201", "12173636 292 16897355418479015244", "12553582 1 18339638949620764438", "12788726 201 18119254961085381906", "13140716 1 18266741466079601312", "13583140 156 16087807503506591241", "138480 1 18410012113303646312", "14081887 123 17980455899002735194", "14178342 30 17983844859789584547", "14787075 74 17969239879165871426", "14790565 3 17976555114614593789", "15042514 8 17616537254890981491", "16945 1 18410286995457844461", "19591789 44 17760937637390332050", "19930381 70 18337110167439486995", "20028762 73 17190672693487856463", "20510252 161 17045973128129749656", "20642791 35 18341624723802976532", "20739085 24 18194148286048127129", "20775438 99 17547794951200330911", "20905425 154 18269559343052560156", "21041028 32 18264777553840036395", "21267235 1 18193285082967400562", "23184049 29 18122345675063709694", "2334 1 18050285065784595060", "23402539 116 17476621093374728549", "23558518 356 17333655371854493309", "23559900 14 18265885878825184216", "238 59 16898153062187951951", "2748010 2 18047759483285946524", "3091708 16 9286374598661189864", "34934 24 18412537708713713510", "352729 6 16897642987666055196", "5104073 3 17906165149525487786", "54173680 148 17760931740500441930", "58807428 26 18124027103110145520", "6438718 38 17195146129416910781", "7364860 26 18411136973939082104", "90525 40 17474667248158138558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 562, 10, -2 }, { 527, 10, -2 }, { 82, 10, -2 }, { 82, 10, -2 }, { 423, 10, -2 }, { -8, 10, -2 }, { -438, 10, -2 }, { 83, 10, -2 }, { -64, 10, -2 }, { -9, 10, -2 }, { -15, 10, -2 }, { -44, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 960606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 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 { "25", "1 -0.36", "10 0.14", "11 -0.14", "13 0.08", "14 -0.15", "15 0.27", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "3 -0.81", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.41", "5 -0.14", "6 0.14", "7 -0.14", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "6 11 12 17 18 19 20 rings", "6 3 4 5 7 8 10 rings", "6 4 5 6 9 11 12 rings", "6 5 7 9 13 14 16 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }