PC-Compounds ::= { { id { id cid 637858 }, 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, 37, 38, 39, 40, 41, 42 }, element { o, o, o, o, o, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 22, 19, 23, 20, 21, 10, 11, 7, 10, 11, 8, 24, 25, 9, 26, 27, 12, 28, 12, 14, 29, 15, 16, 17, 15, 30, 31, 19, 32, 18, 33, 20, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 30, right 15, rtop 31, rbottom 13, parity opposite, type planar } }, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -29269, 10, -4 }, { -44082, 10, -4 }, { -49567, 10, -4 }, { 27277, 10, -4 }, { 26654, 10, -4 }, { 37483, 10, -4 }, { 50637, 10, -4 }, { 60478, 10, -4 }, { 60218, 10, -4 }, { 37028, 10, -4 }, { 26331, 10, -4 }, { 49631, 10, -4 }, { -11275, 10, -4 }, { 13322, 10, -4 }, { 2375, 10, -4 }, { -21292, 10, -4 }, { -13822, 10, -4 }, { -26741, 10, -4 }, { -34211, 10, -4 }, { -36938, 10, -4 }, { -59893, 10, -4 }, { -18292, 10, -4 }, { -46051, 10, -4 }, { 54325, 10, -4 }, { 49738, 10, -4 }, { 70549, 10, -4 }, { 58011, 10, -4 }, { 69013, 10, -4 }, { 49691, 10, -4 }, { 13413, 10, -4 }, { 3063, 10, -4 }, { -19254, 10, -4 }, { -5807, 10, -4 }, { -56094, 10, -4 }, { -65046, 10, -4 }, { -67161, 10, -4 }, { -22099, 10, -4 }, { -10443, 10, -4 }, { -14474, 10, -4 }, { -37071, 10, -4 }, { -48629, 10, -4 }, { -54337, 10, -4 } }, y { { -26137, 10, -4 }, { 18875, 10, -4 }, { -8255, 10, -4 }, { -2186, 10, -4 }, { 18623, 10, -4 }, { 4065, 10, -4 }, { 7386, 10, -4 }, { -4142, 10, -4 }, { -9689, 10, -4 }, { -1936, 10, -4 }, { 9248, 10, -4 }, { -8334, 10, -4 }, { 5483, 10, -4 }, { 2839, 10, -4 }, { 10379, 10, -4 }, { 14581, 10, -4 }, { -8124, 10, -4 }, { -12761, 10, -4 }, { 9946, 10, -4 }, { -3726, 10, -4 }, { -3557, 10, -4 }, { -34687, 10, -4 }, { 2211, 10, -3 }, { 16098, 10, -4 }, { 10376, 10, -4 }, { -565, 10, -4 }, { -12121, 10, -4 }, { -14954, 10, -4 }, { -1246, 10, -3 }, { -7605, 10, -4 }, { 20929, 10, -4 }, { 25253, 10, -4 }, { -14886, 10, -4 }, { -817, 10, -4 }, { 4928, 10, -4 }, { -11637, 10, -4 }, { -44955, 10, -4 }, { -3417, 10, -3 }, { -32835, 10, -4 }, { 26787, 10, -4 }, { 13155, 10, -4 }, { 29211, 10, -4 } }, z { { -2736, 10, -4 }, { 4215, 10, -4 }, { 3214, 10, -4 }, { 1839, 10, -3 }, { -16723, 10, -4 }, { -189, 10, -3 }, { -7447, 10, -4 }, { -6249, 10, -4 }, { 7579, 10, -4 }, { 10887, 10, -4 }, { -8757, 10, -4 }, { 1562, 10, -3 }, { -4135, 10, -4 }, { -5927, 10, -4 }, { -6758, 10, -4 }, { -1173, 10, -4 }, { -4685, 10, -4 }, { -2205, 10, -4 }, { 131, 10, -3 }, { 792, 10, -4 }, { -542, 10, -3 }, { -5868, 10, -4 }, { 17965, 10, -4 }, { -1874, 10, -4 }, { -1795, 10, -3 }, { -8655, 10, -4 }, { -13345, 10, -4 }, { 11157, 10, -4 }, { 25648, 10, -4 }, { -3092, 10, -4 }, { -9322, 10, -4 }, { -746, 10, -4 }, { -7337, 10, -4 }, { -15325, 10, -4 }, { -836, 10, -4 }, { -668, 10, -3 }, { -5776, 10, -4 }, { 1757, 10, -4 }, { -15967, 10, -4 }, { 22122, 10, -4 }, { 23708, 10, -4 }, { 18659, 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 "0009BBA20000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947044, 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 { 35533, 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 { "11315181 36 18409171034174234373", "11405975 8 18342457075595961168", "11524674 6 17632856421403856470", "11545043 162 17846216682991111594", "11796584 16 18131075914122936974", "12107183 9 17611739007902032040", "12236239 1 18186239545478564357", "12553582 1 17313373522865515736", "12616971 3 17676482835797417402", "12633257 1 18409451375321796756", "12916748 109 9511468852693346646", "13167823 11 18187646937900546532", "13914758 101 17821721703350920861", "14420673 8 18338801096571116822", "14840074 17 17675927586108818166", "15042514 8 18195811984727832359", "15238133 3 18130514045900127824", "15250474 111 18335694005517777782", "15348495 7 17846208995316052698", "15537594 2 17749107773345326674", "17349148 13 18342733044292483069", "17857418 61 18260543446309553654", "1813 80 17240770540953326966", "19438510 23 16198482923147067801", "19489759 90 17918274242774744105", "20554085 129 17844518921516969921", "21033648 29 16773788178317213392", "21267235 1 18259991486971779303", "212916 134 18130223762071586849", "22950370 63 18113899347530968684", "23402539 116 18272647983342880445", "23522609 53 17898037709955007452", "23557571 272 17846226552530675620", "23559900 14 18270396238414729821", "3004659 81 18261114076123455796", "314194 84 17313103017208918768", "351380 3 17822006493757267818", "5104073 3 18410299146042203384", "5385378 56 18055364535439526833", "559249 180 18260543394696041039", "573450 72 18410855481613645365", "5924683 9 17916292999867601255", "602551 16 18343015623355551482", "7064713 232 18341043052002715914", "7226269 152 17846221012065302649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 439, 10, 0 }, { 1488, 10, -2 }, { 237, 10, -2 }, { 133, 10, -2 }, { 84, 10, -1 }, { 159, 10, -2 }, { -44, 10, -2 }, { 33, 10, -2 }, { -278, 10, -2 }, { -322, 10, -2 }, { 13, 10, -2 }, { 107, 10, -2 }, { -41, 10, -2 }, { -217, 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 { 924514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 24, 21, 22, 28, 16, 29, 1, 8, 11, 7, 31, 27, 23, 19, 13, 6, 20, 4, 18, 26, 30, 2, 17, 9, 10, 5, 25, 12, 14, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.62", "11 0.62", "12 -0.14", "13 0.03", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 0.3", "8 0.14", "9 -0.29" } }, { 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 { 66, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }