PC-Compounds ::= { { id { id cid 846 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15 }, aid2 { 8, 12, 27, 12, 7, 20, 21, 10, 25, 26, 7, 8, 16, 17, 12, 18, 9, 10, 11, 13, 14, 19, 15, 22, 15, 23, 24 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 12, below 18, 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 }, conformers { { x { { -5058, 10, -4 }, { -32812, 10, -4 }, { -25461, 10, -4 }, { -35259, 10, -4 }, { 14265, 10, -4 }, { -11729, 10, -4 }, { -26079, 10, -4 }, { -166, 10, -3 }, { 12421, 10, -4 }, { 19686, 10, -4 }, { 17628, 10, -4 }, { -27887, 10, -4 }, { 32822, 10, -4 }, { 30763, 10, -4 }, { 38359, 10, -4 }, { -9314, 10, -4 }, { -10643, 10, -4 }, { -28661, 10, -4 }, { 11998, 10, -4 }, { -33119, 10, -4 }, { -44818, 10, -4 }, { 38857, 10, -4 }, { 3509, 10, -3 }, { 48589, 10, -4 }, { 4698, 10, -4 }, { 19929, 10, -4 }, { -34045, 10, -4 } }, y { { -8919, 10, -4 }, { -15909, 10, -4 }, { -3014, 10, -4 }, { 17304, 10, -4 }, { -22503, 10, -4 }, { 11662, 10, -4 }, { 6367, 10, -4 }, { 81, 10, -3 }, { 1833, 10, -4 }, { -958, 10, -3 }, { 14478, 10, -4 }, { -4366, 10, -4 }, { -8296, 10, -4 }, { 1576, 10, -3 }, { 4374, 10, -4 }, { 15696, 10, -4 }, { 19683, 10, -4 }, { 2328, 10, -4 }, { 23501, 10, -4 }, { 21051, 10, -4 }, { 13793, 10, -4 }, { -17085, 10, -4 }, { 25623, 10, -4 }, { 5373, 10, -4 }, { -23749, 10, -4 }, { -30633, 10, -4 }, { -2279, 10, -3 } }, z { { -14488, 10, -4 }, { 987, 10, -4 }, { 18123, 10, -4 }, { -1146, 10, -4 }, { -2149, 10, -4 }, { -435, 10, -3 }, { -4418, 10, -4 }, { -7766, 10, -4 }, { -2922, 10, -4 }, { -356, 10, -4 }, { -1196, 10, -4 }, { 6199, 10, -4 }, { 416, 10, -3 }, { 3321, 10, -4 }, { 6, 10, -1 }, { 5564, 10, -4 }, { -11747, 10, -4 }, { -1427, 10, -3 }, { -3351, 10, -4 }, { 8088, 10, -4 }, { -733, 10, -4 }, { 6284, 10, -4 }, { 4719, 10, -4 }, { 9509, 10, -4 }, { -5146, 10, -4 }, { -105, 10, -4 }, { 7868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000034E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45793, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 13758077338276074587", "10608611 8 18336540538680506269", "10980938 120 18342457058431558756", "11471102 22 18334860528189504456", "11615757 297 17989488549669136952", "12251169 10 18411141312045994117", "12382932 28 18412825772133027571", "12500047 106 17895467008491850973", "12696612 119 18408040732189579772", "12932764 1 18339095838263149453", "13296908 3 18334577931936244012", "13693222 15 18335423512354990539", "13705890 14 9007055773275125132", "13764800 53 16200159840976291567", "14144814 61 18272929436101098500", "14289901 80 18261956344310234968", "15219456 202 18408605837947428097", "15309172 13 17846780706322282239", "15375358 24 18260822666338873469", "15653759 3 18186801361560723344", "15775835 57 18060696208275889212", "16945 1 18341615880280437956", "17834072 14 18188204416350807087", "17844478 74 18259982669636217748", "18175812 5 18333730199939433596", "18186145 218 17846506954161045064", "19049666 15 17899972729548177013", "200 152 18200299022670451367", "20201158 50 18334574594746629147", "20279233 1 18334575715896623661", "20361792 2 14418137330888044735", "20645477 70 18200304408079522742", "21730867 7 18410575080784849560", "22169311 14 18187644661156637304", "2748010 2 17766546964090877692", "3248919 1 17458349662446670805", "568465 68 18409453613205168144", "69090 78 18335415721875211245", "81228 2 17386850508826339085", "8809292 202 18041843900433317920", "9882013 296 18200879594500316731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28112, 10, -2 }, { 663, 10, -2 }, { 182, 10, -2 }, { 102, 10, -2 }, { 85, 10, -2 }, { 23, 10, -2 }, { 16, 10, -2 }, { -69, 10, -2 }, { 178, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 51, 10, -2 }, { 15, 10, -2 }, { 37, 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 { 586214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1585, 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 "2012.02.08" }, value ivec { 1, 98, 30, 70, 108, 19, 61, 68, 104, 125, 121, 99, 52, 109, 86, 127, 38, 37, 89, 63, 106, 21, 129, 13, 79, 93, 87, 94, 128, 95, 23, 92, 120, 116, 39, 5, 32, 71, 118, 85, 43, 88, 35, 17, 46, 114, 124, 84, 40, 55, 110, 111, 24, 54, 122, 42, 101, 91, 2, 20, 74, 77, 75, 105, 7, 126, 44, 103, 3, 8, 10, 90, 41, 34, 14, 6, 83, 73, 36, 115, 113, 31, 12, 49, 96, 131, 107, 62, 4, 51, 16, 53, 112, 66, 60, 29, 130, 100, 18, 45, 81, 33, 80, 76, 15, 11, 25, 65, 123, 27, 67, 64, 9, 59, 26, 117, 82, 48, 119, 57, 58, 69, 78, 50, 28, 102, 22, 47, 72, 97, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.1", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "19 0.15", "2 -0.65", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.5", "3 -0.57", "4 -0.99", "5 -0.9", "6 0.06", "7 0.33", "8 0.42", "9 0.09" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 12 anion", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 7 } } }