PC-Compounds ::= { { id { id cid 451706 }, 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, 34, 35, 36 }, element { cl, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20 }, aid2 { 20, 12, 29, 13, 30, 15, 31, 16, 32, 17, 18, 11, 14, 18, 27, 11, 18, 19, 13, 14, 21, 15, 22, 17, 23, 16, 24, 25, 26, 28, 20, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 17, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 24, parity clockwise, 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, 34, 35, 36 }, conformers { { x { { -55377, 10, -4 }, { 23557, 10, -4 }, { 36868, 10, -4 }, { 17014, 10, -4 }, { 2571, 10, -3 }, { 19924, 10, -4 }, { -13272, 10, -4 }, { -34515, 10, -4 }, { -1461, 10, -4 }, { -24577, 10, -4 }, { -23746, 10, -4 }, { 23306, 10, -4 }, { 23587, 10, -4 }, { 11111, 10, -4 }, { 19813, 10, -4 }, { 31099, 10, -4 }, { 11125, 10, -4 }, { -13131, 10, -4 }, { -37451, 10, -4 }, { -39587, 10, -4 }, { 32519, 10, -4 }, { 17048, 10, -4 }, { 11358, 10, -4 }, { 10587, 10, -4 }, { 35623, 10, -4 }, { 38832, 10, -4 }, { -1777, 10, -4 }, { 2857, 10, -4 }, { 25652, 10, -4 }, { 36942, 10, -4 }, { 9647, 10, -4 }, { 33087, 10, -4 }, { -45544, 10, -4 }, { -37787, 10, -4 }, { -31852, 10, -4 }, { -39296, 10, -4 } }, y { { -1809, 10, -3 }, { 1944, 10, -3 }, { -6289, 10, -4 }, { -27863, 10, -4 }, { -28632, 10, -4 }, { 2985, 10, -3 }, { 4242, 10, -4 }, { 6155, 10, -4 }, { 9961, 10, -4 }, { 5039, 10, -4 }, { 7587, 10, -4 }, { 9213, 10, -4 }, { -4444, 10, -4 }, { 11619, 10, -4 }, { -16567, 10, -4 }, { -20558, 10, -4 }, { 25641, 10, -4 }, { 6275, 10, -4 }, { 1232, 10, -4 }, { -13811, 10, -4 }, { 10472, 10, -4 }, { -4029, 10, -4 }, { 4817, 10, -4 }, { -14812, 10, -4 }, { -11802, 10, -4 }, { -26391, 10, -4 }, { 12534, 10, -4 }, { 32294, 10, -4 }, { 27872, 10, -4 }, { -14683, 10, -4 }, { -25437, 10, -4 }, { -30989, 10, -4 }, { 6416, 10, -4 }, { 4891, 10, -4 }, { -18873, 10, -4 }, { -17877, 10, -4 } }, z { { -10091, 10, -4 }, { 13535, 10, -4 }, { 1573, 10, -3 }, { 10245, 10, -4 }, { -17965, 10, -4 }, { -1878, 10, -3 }, { -17544, 10, -4 }, { 23229, 10, -4 }, { 1336, 10, -4 }, { 2672, 10, -4 }, { 1734, 10, -3 }, { 3477, 10, -4 }, { 10636, 10, -4 }, { -5519, 10, -4 }, { 1959, 10, -4 }, { -7542, 10, -4 }, { -1131, 10, -3 }, { -5361, 10, -4 }, { -2999, 10, -4 }, { -3049, 10, -4 }, { -2349, 10, -4 }, { 19438, 10, -4 }, { -14109, 10, -4 }, { -3636, 10, -4 }, { -12288, 10, -4 }, { -2439, 10, -4 }, { 11136, 10, -4 }, { -8257, 10, -4 }, { 9175, 10, -4 }, { 20643, 10, -4 }, { 1611, 10, -3 }, { -23846, 10, -4 }, { 2275, 10, -4 }, { -1334, 10, -3 }, { -8911, 10, -4 }, { 7108, 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 "0006E47A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 402016, 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 { 55837, 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 { "11118852 30 17986944335655489527", "11595378 159 16200145526245855127", "12363563 72 17895745201918186682", "12553582 1 18115319855807640163", "12596599 1 18129098914279212219", "12707595 3 17676499310521812337", "12892183 10 17203037508936774418", "13464513 79 18409442592519838454", "13533116 47 18131069342659254939", "13583140 156 17417510463655000777", "13836976 161 18117554243850073476", "14251757 17 17825355589169847103", "14863182 85 18271805786899608918", "17818456 19 18127698132671657209", "19766037 51 17677632868302596025", "20645477 70 17895751932564482125", "23503958 8 17632018524971667683", "23557571 272 17315066654834482636", "23598291 2 18340784671144270589", "238 59 17969507185044972153", "3060560 45 17970351640304185164", "4463277 69 18411691085198059375", "576247 118 17898026645765194184", "7097593 13 17560798779904405594", "81228 2 17537704505021982708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35743, 10, -2 }, { 828, 10, -2 }, { 311, 10, -2 }, { 184, 10, -2 }, { 1152, 10, -2 }, { 66, 10, -2 }, { 32, 10, -2 }, { 464, 10, -2 }, { 2, 10, -2 }, { -306, 10, -2 }, { -139, 10, -2 }, { -7, 10, -2 }, { -38, 10, -2 }, { -94, 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 { 679722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 3, 8, 53, 27, 59, 63, 13, 6, 25, 64, 44, 62, 45, 15, 46, 5, 4, 14, 33, 24, 37, 28, 60, 32, 36, 49, 29, 66, 73, 21, 23, 18, 55, 38, 76, 54, 12, 41, 58, 35, 52, 20, 40, 61, 10, 22, 57, 11, 16, 42, 26, 48, 50, 9, 65, 69, 7, 56, 43, 39, 2, 17, 72, 47, 70, 67, 75, 34, 31, 68, 74, 19, 30, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.29", "10 -0.18", "11 -0.02", "12 0.28", "13 0.28", "14 0.36", "15 0.28", "16 0.28", "17 0.45", "18 0.69", "19 0.3", "2 -0.68", "20 0.29", "27 0.37", "28 0.06", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.57", "8 -0.16", "9 -0.73" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 9 donor" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }