PC-Compounds ::= { { id { id cid 185 }, 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 { o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 13 }, aid2 { 10, 23, 10, 12, 24, 11, 12, 7, 11, 19, 8, 10, 14, 9, 15, 16, 12, 17, 18, 13, 20, 21, 22 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, below 14, 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 }, conformers { { x { { 8092, 10, -4 }, { 6664, 10, -4 }, { -37558, 10, -4 }, { 24941, 10, -4 }, { -33239, 10, -4 }, { 151, 10, -2 }, { 7623, 10, -4 }, { -6351, 10, -4 }, { -15932, 10, -4 }, { 7515, 10, -4 }, { 23154, 10, -4 }, { -29618, 10, -4 }, { 2961, 10, -3 }, { 133, 10, -2 }, { -5363, 10, -4 }, { -1101, 10, -3 }, { -11643, 10, -4 }, { -17403, 10, -4 }, { 14147, 10, -4 }, { 37496, 10, -4 }, { 2209, 10, -3 }, { 34054, 10, -4 }, { 784, 10, -3 }, { -4638, 10, -3 } }, y { { 29227, 10, -4 }, { 22255, 10, -4 }, { -7502, 10, -4 }, { -16515, 10, -4 }, { -9417, 10, -4 }, { -276, 10, -3 }, { 5695, 10, -4 }, { 212, 10, -4 }, { -878, 10, -4 }, { 19646, 10, -4 }, { -13188, 10, -4 }, { -6221, 10, -4 }, { -20553, 10, -4 }, { 6161, 10, -4 }, { -9696, 10, -4 }, { 666, 10, -3 }, { -7581, 10, -4 }, { 9001, 10, -4 }, { -1149, 10, -4 }, { -27094, 10, -4 }, { -26595, 10, -4 }, { -13476, 10, -4 }, { 38258, 10, -4 }, { -11132, 10, -4 } }, z { { 8602, 10, -4 }, { -12947, 10, -4 }, { -11228, 10, -4 }, { 11929, 10, -4 }, { 10963, 10, -4 }, { -4074, 10, -4 }, { 4886, 10, -4 }, { 8021, 10, -4 }, { -3911, 10, -4 }, { -1016, 10, -4 }, { 241, 10, -4 }, { -274, 10, -4 }, { -11189, 10, -4 }, { 14271, 10, -4 }, { 12647, 10, -4 }, { 15591, 10, -4 }, { -11441, 10, -4 }, { -8405, 10, -4 }, { -14066, 10, -4 }, { -7368, 10, -4 }, { -16335, 10, -4 }, { -18247, 10, -4 }, { 478, 10, -3 }, { -8941, 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 "000000B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 163749, 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 { 40716, 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 { "1 1 18050004690515054812", "11322862 65 17118060425633872086", "18410436 195 18411692162786450776", "20339313 130 18411992355325518019", "20361792 2 18339929220658627791", "20645477 70 18339354292706316271", "20671657 53 18335413543831108403", "20708731 107 18190192349957310533", "20711985 327 18272930509716367330", "20711985 344 17978795605852397266", "20871998 22 18342456993849008154", "21524375 3 17471569305359039048", "22112679 90 17913803585251375384", "23419403 2 17829565640414496028", "23500284 214 10666101163149884654", "23557571 272 18194954150666416634", "449060 23 18129951057075625350", "6049 1 17822010952070379963", "7364860 26 18270681007652143784", "81228 2 17977666407463419008", "81539 233 18117553157429289956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 516, 10, -2 }, { 261, 10, -2 }, { 118, 10, -2 }, { 345, 10, -2 }, { 211, 10, -2 }, { 5, 10, -2 }, { -469, 10, -2 }, { 61, 10, -2 }, { -175, 10, -2 }, { 16, 10, -2 }, { -4, 10, -2 }, { -9, 10, -2 }, { 12, 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 { 448789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1409, 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, 112, 93, 18, 96, 107, 79, 102, 26, 73, 37, 100, 111, 106, 66, 17, 89, 74, 81, 75, 46, 92, 53, 115, 27, 80, 76, 7, 86, 40, 47, 105, 108, 21, 91, 99, 51, 101, 97, 70, 90, 24, 57, 11, 109, 82, 95, 94, 72, 6, 29, 35, 16, 39, 67, 88, 114, 52, 34, 30, 10, 9, 103, 41, 83, 22, 85, 110, 113, 64, 45, 65, 55, 3, 19, 54, 25, 28, 50, 38, 87, 104, 13, 56, 61, 68, 98, 33, 59, 12, 42, 5, 8, 43, 4, 32, 44, 36, 71, 23, 2, 20, 58, 31, 49, 48, 63, 78, 60, 15, 77, 62, 84, 69, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.65", "10 0.66", "11 0.57", "12 0.66", "13 0.06", "19 0.37", "2 -0.57", "23 0.5", "24 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.73", "7 0.36", "9 0.06" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 1 2 10 anion", "3 3 5 12 anion" } } }, count { heavy-atom 13, 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 2 } } }