PC-Compounds ::= { { id { id cid 51382053 }, 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 { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 9, 4, 6, 8, 9, 5, 13, 14, 7, 15, 16, 10, 17, 18, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { 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, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, parity clockwise, 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 { { -10231, 10, -4 }, { -15471, 10, -4 }, { -10736, 10, -4 }, { 3673, 10, -4 }, { 14984, 10, -4 }, { -20648, 10, -4 }, { 29024, 10, -4 }, { -13393, 10, -4 }, { -12309, 10, -4 }, { -35377, 10, -4 }, { 30806, 10, -4 }, { 3968, 10, -3 }, { 5023, 10, -4 }, { 4653, 10, -4 }, { 13623, 10, -4 }, { 14525, 10, -4 }, { -18091, 10, -4 }, { -19508, 10, -4 }, { 30546, 10, -4 }, { -12311, 10, -4 }, { -23481, 10, -4 }, { -6485, 10, -4 }, { -38954, 10, -4 }, { -37243, 10, -4 }, { -41434, 10, -4 }, { 28157, 10, -4 }, { 24665, 10, -4 }, { 41209, 10, -4 }, { 38749, 10, -4 }, { 49741, 10, -4 }, { 38781, 10, -4 } }, y { { -11504, 10, -4 }, { -19893, 10, -4 }, { 3544, 10, -4 }, { 855, 10, -3 }, { -554, 10, -4 }, { 12944, 10, -4 }, { 4394, 10, -4 }, { 3718, 10, -4 }, { -1069, 10, -3 }, { 9095, 10, -4 }, { 5249, 10, -4 }, { -4853, 10, -4 }, { 18566, 10, -4 }, { 9749, 10, -4 }, { -10745, 10, -4 }, { -1168, 10, -4 }, { 13486, 10, -4 }, { 23152, 10, -4 }, { 14418, 10, -4 }, { 13834, 10, -4 }, { 215, 10, -4 }, { -2812, 10, -4 }, { 9508, 10, -4 }, { -937, 10, -4 }, { 16112, 10, -4 }, { -4203, 10, -4 }, { 13195, 10, -4 }, { 7546, 10, -4 }, { -15035, 10, -4 }, { -1218, 10, -4 }, { -5328, 10, -4 } }, z { { 15477, 10, -4 }, { -5047, 10, -4 }, { -3164, 10, -4 }, { -102, 10, -4 }, { -5163, 10, -4 }, { 4236, 10, -4 }, { -1142, 10, -4 }, { -18285, 10, -4 }, { 302, 10, -3 }, { 3227, 10, -4 }, { 14023, 10, -4 }, { -708, 10, -3 }, { -4394, 10, -4 }, { 10748, 10, -4 }, { -1363, 10, -4 }, { -16096, 10, -4 }, { 14901, 10, -4 }, { 356, 10, -4 }, { -5341, 10, -4 }, { -2235, 10, -3 }, { -20706, 10, -4 }, { -23719, 10, -4 }, { -7098, 10, -4 }, { 7166, 10, -4 }, { 9059, 10, -4 }, { 1888, 10, -3 }, { 1836, 10, -3 }, { 16581, 10, -4 }, { -3149, 10, -4 }, { -4732, 10, -4 }, { -17984, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310072500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 257145, 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 { 35611, 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 { "10922049 32 18130514024625153385", "12423570 1 15584771815894283373", "124424 183 17561087960701337020", "12716758 59 18343862212474161306", "12932764 1 17385718110839432636", "13024252 1 13984660365095661517", "14993402 34 17386010585174439469", "15775835 57 17385727989079428152", "16945 1 18335973203628487005", "18186145 218 18130503024818620289", "20279233 1 18060703884046897158", "20524608 308 18343303673515657791", "20645464 45 18201727227628399300", "20653085 51 17060339591475819585", "21501502 16 18192150618742386220", "23235685 24 18335984177317394436", "23402539 116 17988639658353085109", "3248919 1 18341037606200449380", "366044 4 18340209596561209721", "369184 2 17346316024593282884", "528862 383 17168698605576375427", "6333449 129 18343582953837731775", "69090 78 18201997716353053887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 583, 10, -2 }, { 14, 10, -1 }, { 133, 10, -2 }, { 404, 10, -2 }, { 34, 10, -2 }, { -5, 10, -2 }, { -1, 10, 0 }, { 0, 10, 0 }, { -62, 10, -2 }, { -22, 10, -2 }, { -23, 10, -2 }, { 19, 10, -2 }, { 51, 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 { 440675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1478, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 13, 19, 14, 12, 22, 16, 5, 8, 17, 11, 25, 7, 2, 9, 15, 10, 3, 21, 23, 20, 24, 18, 4, 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 { "4", "1 -0.9", "2 -0.9", "3 -0.11", "9 0.91" } }, { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 9 anion", "3 7 11 12 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }