PC-Compounds ::= { { id { id cid 66968962 }, 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 }, element { f, n, n, c, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14 }, aid2 { 15, 4, 12, 16, 5, 6, 8, 9, 7, 10, 11, 17, 13, 18, 14, 19, 20, 21, 22, 12, 23, 16, 15, 24, 15, 25 }, order { single, single, double, triple, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -49311, 10, -4 }, { 13164, 10, -4 }, { 41502, 10, -4 }, { 4985, 10, -4 }, { -9101, 10, -4 }, { 9435, 10, -4 }, { 23161, 10, -4 }, { -1589, 10, -3 }, { -15897, 10, -4 }, { 93, 10, -4 }, { 31895, 10, -4 }, { 26441, 10, -4 }, { -29473, 10, -4 }, { -29481, 10, -4 }, { -36269, 10, -4 }, { 34744, 10, -4 }, { 2721, 10, -3 }, { -10737, 10, -4 }, { -10751, 10, -4 }, { -6222, 10, -4 }, { -6238, 10, -4 }, { 5501, 10, -4 }, { 42623, 10, -4 }, { -34763, 10, -4 }, { -34776, 10, -4 } }, y { { -8822, 10, -4 }, { -6901, 10, -4 }, { -2538, 10, -3 }, { 3864, 10, -4 }, { 562, 10, -4 }, { 16986, 10, -4 }, { 19204, 10, -4 }, { -104, 10, -3 }, { -1007, 10, -4 }, { 28605, 10, -4 }, { 8384, 10, -4 }, { -4353, 10, -4 }, { -4208, 10, -4 }, { -4174, 10, -4 }, { -5774, 10, -4 }, { -15946, 10, -4 }, { 29287, 10, -4 }, { 149, 10, -4 }, { 208, 10, -4 }, { 28496, 10, -4 }, { 28505, 10, -4 }, { 38135, 10, -4 }, { 10021, 10, -4 }, { -5455, 10, -4 }, { -5396, 10, -4 } }, z { { 0, 10, 0 }, { 1, 10, -3 }, { 0, 10, 0 }, { 4, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -6, 10, -4 }, { -1208, 10, -3 }, { 1208, 10, -3 }, { -17, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { -1208, 10, -3 }, { 12081, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -14, 10, -4 }, { -21583, 10, -4 }, { 21583, 10, -4 }, { -8959, 10, -4 }, { 8915, 10, -4 }, { -16, 10, -4 }, { -5, 10, -4 }, { -21483, 10, -4 }, { 21484, 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 "03FDDD8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 417403, 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 { 20298, 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 { "10465860 71 15864077567437108231", "11471102 20 18336827605762502588", "12032990 46 18335984190239193542", "12236239 1 17703795859265503761", "12363563 72 18335986346682327154", "12507560 14 18343303664983764943", "12553582 1 18341614768222025166", "13134695 92 18341045298022997213", "13140716 1 18124873457187345024", "13296908 3 18335698325710811524", "13538477 17 17273978128426437239", "13544592 145 17894631457122518483", "13581323 91 16487260980025978589", "14178342 30 17911783984375634338", "14252887 29 18409444808654099496", "14576447 43 18128248080962085846", "15375462 189 17988644146224358528", "15375462 478 17989211447259283961", "15442244 35 18341336595584515665", "16945 1 18338799043317877092", "1813 80 18129396920890480838", "18186145 218 17676196949340739149", "19049666 15 17967800631414163429", "200 152 18272083907617500995", "20279233 1 17749106741919945579", "20361792 2 18341609296016412918", "20645477 70 18335134310563666494", "20671657 53 18410296886756971104", "20871998 22 18411697656492649520", "21296965 67 18410853218487633648", "2255824 54 18198626721150672348", "23114952 82 17821733879045187036", "23175994 123 18259989249452112685", "23526113 38 18040434425168572752", "23559900 14 17095240328588552106", "2748010 2 18267009575804252652", "3286 77 18334576862837690031", "474 4 17698716235831332456", "54173680 148 17978792307760748888", "77492 1 17703795863665979077", "7970288 3 18338797784819489842", "81228 2 18118679920719796984", "9981440 41 12687948140297107398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31204, 10, -2 }, { 734, 10, -2 }, { 223, 10, -2 }, { 98, 10, -2 }, { 229, 10, -2 }, { 82, 10, -2 }, { 0, 10, 0 }, { -465, 10, -2 }, { 0, 10, 0 }, { -268, 10, -2 }, { 0, 10, 0 }, { 88, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 67964, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1708, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.19", "10 0.14", "11 -0.15", "12 0.38", "13 -0.15", "14 -0.15", "15 0.19", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 0.31", "6 -0.14", "7 -0.15", "8 -0.15", "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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 4 6 7 11 12 rings", "6 5 8 9 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }