PC-Compounds ::= { { id { id cid 312154 }, 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, 32, 33 }, element { p, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 2, 3, 5, 6, 7, 14, 8, 21, 14, 22, 11, 12, 13, 17, 10, 11, 16, 15, 18, 23, 15, 25, 14, 24, 26, 19, 27, 28, 29, 30, 20, 31, 20, 32, 33 }, order { single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 6, 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, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -20395, 10, -4 }, { -789, 10, -3 }, { -19801, 10, -4 }, { -51515, 10, -4 }, { -21029, 10, -4 }, { -34003, 10, -4 }, { 4936, 10, -4 }, { -29411, 10, -4 }, { 27085, 10, -4 }, { 31407, 10, -4 }, { 13816, 10, -4 }, { 9188, 10, -4 }, { -3897, 10, -3 }, { -42066, 10, -4 }, { 22335, 10, -4 }, { 36159, 10, -4 }, { -27378, 10, -4 }, { 44675, 10, -4 }, { 49304, 10, -4 }, { 53554, 10, -4 }, { -14586, 10, -4 }, { -36293, 10, -4 }, { 10328, 10, -4 }, { -45202, 10, -4 }, { 2688, 10, -4 }, { 25452, 10, -4 }, { 33055, 10, -4 }, { -34269, 10, -4 }, { -28942, 10, -4 }, { -17178, 10, -4 }, { 48216, 10, -4 }, { 56221, 10, -4 }, { 6379, 10, -3 } }, y { { 11101, 10, -4 }, { 7368, 10, -4 }, { 25643, 10, -4 }, { -5159, 10, -4 }, { -57, 10, -3 }, { 7849, 10, -4 }, { 6355, 10, -4 }, { -11444, 10, -4 }, { -3545, 10, -4 }, { 427, 10, -3 }, { -2383, 10, -4 }, { 14043, 10, -4 }, { -13169, 10, -4 }, { -3227, 10, -4 }, { 13017, 10, -4 }, { -12289, 10, -4 }, { -22024, 10, -4 }, { 3111, 10, -4 }, { -13315, 10, -4 }, { -563, 10, -3 }, { -1017, 10, -4 }, { 14639, 10, -4 }, { -8325, 10, -4 }, { -22066, 10, -4 }, { 2101, 10, -3 }, { 1913, 10, -3 }, { -18392, 10, -4 }, { -30462, 10, -4 }, { -17794, 10, -4 }, { -25985, 10, -4 }, { 9022, 10, -4 }, { -20117, 10, -4 }, { -6433, 10, -4 } }, z { { 687, 10, -4 }, { -9046, 10, -4 }, { 4644, 10, -4 }, { -16204, 10, -4 }, { 12189, 10, -4 }, { -9187, 10, -4 }, { -4607, 10, -4 }, { 11219, 10, -4 }, { -6434, 10, -4 }, { 4544, 10, -4 }, { -10888, 10, -4 }, { 6187, 10, -4 }, { 1955, 10, -4 }, { -8574, 10, -4 }, { 10744, 10, -4 }, { -12635, 10, -4 }, { 21758, 10, -4 }, { 8999, 10, -4 }, { -8075, 10, -4 }, { 2722, 10, -4 }, { 20045, 10, -4 }, { -16395, 10, -4 }, { -19316, 10, -4 }, { 1964, 10, -4 }, { 1133, 10, -3 }, { 19189, 10, -4 }, { -21091, 10, -4 }, { 2062, 10, -3 }, { 3174, 10, -3 }, { 21235, 10, -4 }, { 1742, 10, -3 }, { -12958, 10, -4 }, { 6266, 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 "0004C35A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 494213, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25398, 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 { "10 15 18200295720489493064", "10366900 7 18411699880958609370", "10803635 8 17167857560944007151", "11315181 36 18113620088572909276", "11552529 35 16271353248691919038", "11615757 297 16702301264973359528", "11796584 16 17821727226357279106", "12236239 1 15502370119261878980", "12363563 72 18341621437973529941", "12507557 5 15698277802622126641", "12633257 1 17559974244994656507", "12788726 201 15792557578787680517", "12892183 10 14045746980556260926", "13544653 18 18202849846328161072", "14251764 30 16083649065369372075", "14252887 29 17346602937694935886", "14341114 328 15051463746770462155", "14386348 63 18410292523091505270", "14849402 71 15553586540127900498", "15163728 17 16372673048456048359", "15880784 105 17561361790024616999", "16752209 62 17240760752527784435", "17870717 6 18040158405095817639", "18186145 218 10953743317844578820", "19862831 5 15213019358031055452", "200 152 17418086624980285989", "20028762 73 17060328652210344958", "20261772 1 17131824383184703588", "20432913 95 17846781806102980558", "20645477 70 18201148919241244668", "21065198 48 15841559560852700110", "21267235 1 17561082489155556502", "21682296 61 17774449253034181358", "22849339 104 17531256084057623875", "2306618 200 16343703188822352889", "23402539 116 18409442562439327757", "23402655 69 13839988811515025662", "23557571 272 18260537905849922924", "23559900 14 18114176496864208644", "26918003 58 17704068512780211279", "469060 322 13182465537888795415", "4921388 177 17821739337932477347", "5104073 3 17560233601533078914", "5283173 99 18339349757068150261", "59755656 520 18123749747735467869", "602551 16 18113059350638512994", "9709674 26 18412543232052153673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38787, 10, -2 }, { 1116, 10, -2 }, { 184, 10, -2 }, { 154, 10, -2 }, { 245, 10, -2 }, { 12, 10, -2 }, { 21, 10, -2 }, { -45, 10, -1 }, { -169, 10, -2 }, { -105, 10, -2 }, { 67, 10, -2 }, { -89, 10, -2 }, { -56, 10, -2 }, { 159, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 829586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2143, 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 { 5, 24, 1, 9, 8, 13, 22, 20, 15, 4, 25, 16, 17, 12, 10, 23, 2, 18, 14, 11, 21, 19, 3, 7, 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 { "28", "1 1.5", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.62", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.35", "20 -0.15", "21 0.4", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.7", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.78", "6 -0.69", "7 0.08", "8 -0.04" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { 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 { "5", "1 4 acceptor", "1 6 donor", "6 1 5 6 8 13 14 rings", "6 7 9 10 11 12 15 rings", "6 9 10 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 6 } } }