PC-Compounds ::= { { id { id cid 71314436 }, 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 { o, o, 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, h, h, h, h, h }, isotope { { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 5, 16, 17, 8, 18, 19, 9, 10, 7, 11, 12, 13, 15, 20, 14, 21, 22, 11, 23, 12, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 15, below 20, 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 { { -50217, 10, -4 }, { -33671, 10, -4 }, { 27896, 10, -4 }, { 37296, 10, -4 }, { 13465, 10, -4 }, { -1324, 10, -3 }, { -27507, 10, -4 }, { 51869, 10, -4 }, { 7631, 10, -4 }, { 5946, 10, -4 }, { -5722, 10, -4 }, { -7408, 10, -4 }, { -30406, 10, -4 }, { 61226, 10, -4 }, { -37157, 10, -4 }, { 29226, 10, -4 }, { 30468, 10, -4 }, { 36141, 10, -4 }, { 34586, 10, -4 }, { -30171, 10, -4 }, { 54745, 10, -4 }, { 53044, 10, -4 }, { 13394, 10, -4 }, { 10387, 10, -4 }, { -10105, 10, -4 }, { -13091, 10, -4 }, { -40575, 10, -4 }, { -23452, 10, -4 }, { -29462, 10, -4 }, { 58822, 10, -4 }, { 71591, 10, -4 }, { 60527, 10, -4 }, { -56224, 10, -4 } }, y { { -311, 10, -4 }, { -15336, 10, -4 }, { -95, 10, -2 }, { 2262, 10, -4 }, { -5157, 10, -4 }, { 2894, 10, -4 }, { 7228, 10, -4 }, { -2316, 10, -4 }, { -1053, 10, -4 }, { -5234, 10, -4 }, { 2973, 10, -4 }, { -1209, 10, -4 }, { 19548, 10, -4 }, { 9256, 10, -4 }, { -4044, 10, -4 }, { -17259, 10, -4 }, { -14248, 10, -4 }, { 9872, 10, -4 }, { 706, 10, -3 }, { 9892, 10, -4 }, { -6813, 10, -4 }, { -10033, 10, -4 }, { -93, 10, -3 }, { -8389, 10, -4 }, { 615, 10, -3 }, { -1325, 10, -4 }, { 23277, 10, -4 }, { 27694, 10, -4 }, { 17191, 10, -4 }, { 13752, 10, -4 }, { 5759, 10, -4 }, { 17035, 10, -4 }, { -7665, 10, -4 } }, z { { -465, 10, -4 }, { -4218, 10, -4 }, { 184, 10, -3 }, { -891, 10, -4 }, { 2094, 10, -4 }, { 2572, 10, -4 }, { 2824, 10, -4 }, { -1481, 10, -4 }, { 14082, 10, -4 }, { -9654, 10, -4 }, { 14321, 10, -4 }, { -9415, 10, -4 }, { -5991, 10, -4 }, { -4592, 10, -4 }, { -1024, 10, -4 }, { -5809, 10, -4 }, { 11395, 10, -4 }, { 693, 10, -3 }, { -10382, 10, -4 }, { 13147, 10, -4 }, { 8093, 10, -4 }, { -9178, 10, -4 }, { 23294, 10, -4 }, { -19058, 10, -4 }, { 23744, 10, -4 }, { -18677, 10, -4 }, { -4356, 10, -4 }, { -3689, 10, -4 }, { -1665, 10, -3 }, { -1428, 10, -3 }, { -495, 10, -3 }, { 3078, 10, -4 }, { -2925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04402C0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 263415, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30506, 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 { "11128504 68 16415478281613298056", "11132069 177 15357702972333578274", "11401426 45 15502374534440896947", "11543360 7 18409449185051739426", "12032990 46 16559029402289679650", "12119455 92 17095522903129709730", "12186901 62 18272646822942262573", "12236239 1 17676483926297169411", "13288520 33 12103843462381549485", "13533116 47 16443615823745065072", "13760787 19 18342172237306442667", "13760787 5 15769766970644631008", "14123238 8 18343302574346668012", "14251718 22 18413390960212809494", "14911166 2 16487251062951838352", "15048467 5 18410856546934469637", "15209294 21 17023745593946034540", "16945 1 16271630205515501035", "17834072 33 18408885144508901814", "1813 80 14333138498198102328", "18186145 218 16558453241217166594", "187816 3 16988847181127578722", "19026448 5 18188484675339894906", "19141452 34 12247674976447143156", "200 152 18040151829247497902", "20279233 1 13479137856627117665", "20300324 65 18333450932465318385", "20645477 56 18338516327327791445", "20645477 70 17631743660519260390", "20871999 31 18340759374008332741", "21029758 27 17203891876879727112", "23402539 116 17530681026147652910", "23493267 7 18059571322250250243", "23557571 272 18342743983337152981", "23559900 14 18340198695454249336", "265663 24 18187080646520779626", "2748010 2 16485253327385706466", "351380 180 17676206883927343844", "366044 4 15719393940697836410", "4463277 17 16200435770949490642", "69090 78 17168144542216452298", "69474 34 15357700838098667270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 1085, 10, -2 }, { 121, 10, -2 }, { 107, 10, -2 }, { 106, 10, -1 }, { 35, 10, -2 }, { 25, 10, -2 }, { 204, 10, -2 }, { -185, 10, -2 }, { -71, 10, -2 }, { -2, 10, -1 }, { -8, 10, -2 }, { -4, 10, -2 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 599123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 70, 28, 23, 79, 29, 16, 83, 78, 14, 85, 19, 3, 61, 77, 43, 66, 74, 69, 15, 59, 6, 68, 31, 50, 46, 73, 21, 11, 37, 39, 18, 5, 71, 80, 32, 81, 48, 17, 60, 58, 10, 75, 63, 25, 47, 30, 27, 53, 55, 4, 40, 24, 12, 7, 76, 49, 56, 84, 35, 41, 44, 42, 72, 45, 64, 54, 82, 26, 22, 51, 67, 2, 8, 57, 9, 13, 34, 52, 33, 20, 62, 38, 36, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "15 0.66", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "33 0.5", "5 -0.14", "6 -0.14", "7 0.2", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "6 5 6 9 10 11 12 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 3, covalent-unit 1, tautomers 1 } } }