PC-Compounds ::= { { id { id cid 70578601 }, 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 }, element { br, s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 9, 8, 11, 12, 13, 30, 16, 31, 16, 8, 10, 12, 9, 18, 12, 13, 11, 16, 19, 14, 15, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 9, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 9, bottom 17, below 20, 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 }, conformers { { x { { 30981, 10, -4 }, { 516, 10, -4 }, { 9068, 10, -4 }, { 34166, 10, -4 }, { -33687, 10, -4 }, { -26585, 10, -4 }, { -2353, 10, -4 }, { 5703, 10, -4 }, { 1814, 10, -3 }, { -14228, 10, -4 }, { -16627, 10, -4 }, { 8262, 10, -4 }, { 25609, 10, -4 }, { -24859, 10, -4 }, { -22919, 10, -4 }, { -25268, 10, -4 }, { 34082, 10, -4 }, { 4491, 10, -4 }, { -12098, 10, -4 }, { 19211, 10, -4 }, { -25317, 10, -4 }, { -20771, 10, -4 }, { -35202, 10, -4 }, { -2399, 10, -3 }, { -32923, 10, -4 }, { -16966, 10, -4 }, { 42228, 10, -4 }, { 39059, 10, -4 }, { 28213, 10, -4 }, { 38908, 10, -4 }, { -4101, 10, -3 } }, y { { -11446, 10, -4 }, { 20178, 10, -4 }, { -21452, 10, -4 }, { 15312, 10, -4 }, { -13088, 10, -4 }, { -15513, 10, -4 }, { -5555, 10, -4 }, { 4698, 10, -4 }, { -2316, 10, -4 }, { -1535, 10, -4 }, { 13427, 10, -4 }, { -1225, 10, -3 }, { 6131, 10, -4 }, { 16179, 10, -4 }, { 20539, 10, -4 }, { -10726, 10, -4 }, { -2582, 10, -4 }, { 4527, 10, -4 }, { -3203, 10, -4 }, { 11751, 10, -4 }, { 26909, 10, -4 }, { 11121, 10, -4 }, { 1277, 10, -3 }, { 31301, 10, -4 }, { 16554, 10, -4 }, { 19226, 10, -4 }, { -7733, 10, -4 }, { 378, 10, -3 }, { -994, 10, -3 }, { 20454, 10, -4 }, { -19104, 10, -4 } }, z { { 15671, 10, -4 }, { 182, 10, -3 }, { -9793, 10, -4 }, { 1105, 10, -4 }, { -10068, 10, -4 }, { 11456, 10, -4 }, { 3394, 10, -4 }, { 10091, 10, -4 }, { 446, 10, -3 }, { -3868, 10, -4 }, { -913, 10, -4 }, { -1976, 10, -4 }, { -5656, 10, -4 }, { 11744, 10, -4 }, { -12907, 10, -4 }, { 289, 10, -4 }, { -14849, 10, -4 }, { 20963, 10, -4 }, { -14518, 10, -4 }, { -12494, 10, -4 }, { 13966, 10, -4 }, { 20562, 10, -4 }, { 10508, 10, -4 }, { -1112, 10, -3 }, { -14949, 10, -4 }, { -22017, 10, -4 }, { -9675, 10, -4 }, { -22278, 10, -4 }, { -20389, 10, -4 }, { -5649, 10, -4 }, { -7538, 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 "0434F1A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564026, 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 { 45727, 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 { "10062212 137 18338237042652513486", "11132069 177 18410580608128496649", "11206711 2 18409445903670371261", "12138202 97 18263638464230838325", "12423570 1 12508887650549246217", "12932764 1 18114752533767317936", "13140716 1 18339921524309316440", "13296908 3 17846218839053969172", "13299463 15 18343304755699502381", "13380535 21 18198359363477970099", "13538477 17 18261391079527618680", "13764800 53 18130512933439840041", "14178342 30 18129936763344934107", "14614273 12 18335415751402029205", "14787075 74 17322123667932069178", "15775835 57 18114189588230326252", "15852999 172 17836614488773386907", "16945 1 17749959971754794576", "17357779 13 18269826670517624879", "17844478 74 18340219590580985459", "18186145 218 18343026558289559132", "19868273 325 18411984680161074125", "20525323 117 18412545405489935947", "21501502 16 18336543832930536595", "21524375 3 17173761749496677205", "22802520 49 18058464109761891196", "2334 1 18411416241350159944", "23402539 116 18200303450723743636", "23419403 2 14539656584393030727", "23557571 272 18060125544793085826", "23559900 14 17987804004463369166", "2748010 2 18342166795656783704", "3248919 1 18130498622429422320", "353137 74 18262520436767167772", "74978 22 18116709617188204152", "7615 1 17967807215630378000", "8030462 33 18113056043149509474", "81228 2 18409449155319349409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33119, 10, -2 }, { 557, 10, -2 }, { 224, 10, -2 }, { 138, 10, -2 }, { 128, 10, -2 }, { 19, 10, -2 }, { 2, 10, -2 }, { -26, 10, -2 }, { -32, 10, -2 }, { -101, 10, -2 }, { -12, 10, -2 }, { 42, 10, -2 }, { -11, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 667214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1998, 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 { 1, 3, 4, 2, 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 { "16", "1 -0.22", "10 0.36", "11 0.23", "12 0.58", "13 0.28", "16 0.66", "2 -0.45", "3 -0.57", "30 0.4", "31 0.5", "4 -0.68", "5 -0.65", "6 -0.57", "7 -0.59", "8 0.44", "9 0.27" } }, { 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 { 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 11 14 15 hydrophobe", "3 5 6 16 anion", "7 2 7 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }