PC-Compounds ::= { { id { id cid 67475002 }, 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 }, element { cl, f, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 15 }, aid2 { 14, 8, 5, 7, 5, 8, 9, 6, 11, 16, 10, 15, 12, 13, 17, 11, 18, 19, 14, 20, 14, 21, 22, 23, 24 }, order { single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -50315, 10, -4 }, { -4859, 10, -4 }, { 15881, 10, -4 }, { -5434, 10, -4 }, { 8961, 10, -4 }, { 14854, 10, -4 }, { 29359, 10, -4 }, { -11872, 10, -4 }, { -12877, 10, -4 }, { 36208, 10, -4 }, { 28744, 10, -4 }, { -25751, 10, -4 }, { -26755, 10, -4 }, { -33193, 10, -4 }, { 3705, 10, -3 }, { 8999, 10, -4 }, { -8052, 10, -4 }, { 47048, 10, -4 }, { 3374, 10, -3 }, { -3063, 10, -3 }, { -32425, 10, -4 }, { 43327, 10, -4 }, { 30319, 10, -4 }, { 43404, 10, -4 } }, y { { -1077, 10, -4 }, { -1808, 10, -3 }, { -6241, 10, -4 }, { 2582, 10, -4 }, { 3799, 10, -4 }, { 14598, 10, -4 }, { -5384, 10, -4 }, { -8463, 10, -4 }, { 12498, 10, -4 }, { 4985, 10, -4 }, { 15127, 10, -4 }, { -9594, 10, -4 }, { 11366, 10, -4 }, { 319, 10, -4 }, { -16436, 10, -4 }, { 22474, 10, -4 }, { 21161, 10, -4 }, { 5287, 10, -4 }, { 23422, 10, -4 }, { -18256, 10, -4 }, { 19161, 10, -4 }, { -21512, 10, -4 }, { -23874, 10, -4 }, { -12499, 10, -4 } }, z { { -2728, 10, -4 }, { 11677, 10, -4 }, { -51, 10, -2 }, { -85, 10, -4 }, { 737, 10, -4 }, { 7111, 10, -4 }, { -4501, 10, -4 }, { 5496, 10, -4 }, { -6479, 10, -4 }, { 1627, 10, -4 }, { 752, 10, -3 }, { 4678, 10, -4 }, { -7298, 10, -4 }, { -1719, 10, -4 }, { -10935, 10, -4 }, { 11746, 10, -4 }, { -10944, 10, -4 }, { 1883, 10, -4 }, { 12433, 10, -4 }, { 9071, 10, -4 }, { -12323, 10, -4 }, { -3543, 10, -4 }, { -15325, 10, -4 }, { -18932, 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 "0405963A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395547, 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 { 15223, 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 { "10608611 8 18410849988456436416", "11132069 177 18260263088261742569", "11471102 20 18201719565612627272", "12032990 46 18335425685909083547", "12236239 1 15769777965766092236", "13296908 3 18413392029401164390", "13538477 17 16008752454212857665", "13544592 145 18409735044947544167", "13571099 22 18344150293131685016", "13581323 91 17458053880781065640", "14993402 34 16805328785951179511", "15219456 202 18413106186374258784", "15279308 132 18260548922224187554", "15375358 24 18338513144529892680", "15848702 151 18060424582059985263", "16945 1 18338231574673381329", "18186145 218 18336543820151363525", "19026448 5 17132116857741444297", "19049666 15 18338796715318722936", "200 152 17561081401827275101", "20201158 50 18341896298769111594", "20279233 1 18410857685248275322", "20510252 161 18408599249826857441", "20528008 55 18410853299991817945", "20645476 183 16153716452480960939", "20645477 70 18131070411525863438", "20671657 53 18059303037360737510", "20871999 31 18115040618772446628", "22713019 99 18411142407057199255", "23402539 116 18261659472044358829", "23402655 69 18201996625384277709", "23557571 272 18044101373745924442", "23559900 14 18334297578526272470", "2748010 2 18190185774378432027", "3286 77 18202002109804118773", "3323516 105 18411419466759920463", "43471831 8 17677041357239013787", "474 4 15911617259636273256", "4990 188 18411697673540578559", "57812782 119 18411978065800415165", "633830 44 18336818728508122813", "69090 78 18271519883906659023", "7364860 26 18190166893586485882", "77492 1 15769777969997762500", "81228 2 17826236482240209643", "9709674 26 18338237179627197806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29831, 10, -2 }, { 782, 10, -2 }, { 163, 10, -2 }, { 96, 10, -2 }, { 331, 10, -2 }, { 9, 10, -2 }, { 2, 10, -2 }, { 86, 10, -2 }, { -126, 10, -2 }, { -105, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { 13, 10, -2 }, { 122, 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 { 638761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 6, 5, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "15 0.14", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "3 -0.62", "5 0.31", "6 -0.15", "7 0.17", "8 0.19", "9 -0.15" } }, { 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 { 1, 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 { "3", "1 3 acceptor", "6 3 5 6 7 10 11 rings", "6 4 8 9 12 13 14 rings" } } }, count { heavy-atom 15, 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 1 } } }