PC-Compounds ::= { { id { id cid 62370 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 12, 4, 6, 9, 5, 10, 12, 5, 7, 25, 26, 27, 8, 28, 29, 30, 31, 32, 11, 33, 34, 35, 36, 37, 14, 15, 16, 17, 13, 18, 38, 39, 19, 40, 20, 41, 21, 42, 22, 43, 44, 45, 46, 23, 47, 23, 48, 24, 49, 24, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 25, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -49351, 10, -4 }, { 8871, 10, -4 }, { -2813, 10, -3 }, { -331, 10, -3 }, { -15448, 10, -4 }, { 20682, 10, -4 }, { -2523, 10, -4 }, { 33521, 10, -4 }, { 8476, 10, -4 }, { -31521, 10, -4 }, { 45786, 10, -4 }, { -37108, 10, -4 }, { -30776, 10, -4 }, { -39185, 10, -4 }, { -26864, 10, -4 }, { 5137, 10, -3 }, { 51278, 10, -4 }, { -38956, 10, -4 }, { -42447, 10, -4 }, { -30126, 10, -4 }, { 62714, 10, -4 }, { 62622, 10, -4 }, { -37918, 10, -4 }, { 6834, 10, -3 }, { -3867, 10, -4 }, { -16504, 10, -4 }, { -14634, 10, -4 }, { 20542, 10, -4 }, { 213, 10, -2 }, { 429, 10, -4 }, { 4438, 10, -4 }, { -121, 10, -2 }, { 3447, 10, -3 }, { 33735, 10, -4 }, { 714, 10, -4 }, { 17448, 10, -4 }, { 7042, 10, -4 }, { -20793, 10, -4 }, { -29922, 10, -4 }, { -42533, 10, -4 }, { -20978, 10, -4 }, { 4705, 10, -3 }, { 46887, 10, -4 }, { -33945, 10, -4 }, { -48894, 10, -4 }, { -40284, 10, -4 }, { -48437, 10, -4 }, { -26638, 10, -4 }, { 67161, 10, -4 }, { 66999, 10, -4 }, { -40448, 10, -4 }, { 77171, 10, -4 } }, y { { -14372, 10, -4 }, { -5878, 10, -4 }, { -511, 10, -3 }, { -323, 10, -3 }, { -7441, 10, -4 }, { -1937, 10, -4 }, { -10765, 10, -4 }, { -5634, 10, -4 }, { 1185, 10, -4 }, { 8387, 10, -4 }, { -1823, 10, -4 }, { -15598, 10, -4 }, { -29228, 10, -4 }, { 10007, 10, -4 }, { 18754, 10, -4 }, { 10752, 10, -4 }, { -10953, 10, -4 }, { -37768, 10, -4 }, { 22997, 10, -4 }, { 31745, 10, -4 }, { 14279, 10, -4 }, { -7425, 10, -4 }, { 33865, 10, -4 }, { 5191, 10, -4 }, { 7463, 10, -4 }, { -2223, 10, -4 }, { -18025, 10, -4 }, { 881, 10, -3 }, { -7243, 10, -4 }, { -21232, 10, -4 }, { -6073, 10, -4 }, { -1058, 10, -3 }, { -628, 10, -4 }, { -16404, 10, -4 }, { -2684, 10, -4 }, { -344, 10, -4 }, { 11984, 10, -4 }, { -28243, 10, -4 }, { -34417, 10, -4 }, { 1802, 10, -4 }, { 17577, 10, -4 }, { 17914, 10, -4 }, { -20794, 10, -4 }, { -47325, 10, -4 }, { -39873, 10, -4 }, { -32677, 10, -4 }, { 24657, 10, -4 }, { 40212, 10, -4 }, { 24105, 10, -4 }, { -14497, 10, -4 }, { 4398, 10, -3 }, { 7939, 10, -4 } }, z { { -541, 10, -4 }, { -10864, 10, -4 }, { -4423, 10, -4 }, { -3193, 10, -4 }, { -1151, 10, -3 }, { -3201, 10, -4 }, { 10079, 10, -4 }, { -10639, 10, -4 }, { -23658, 10, -4 }, { -38, 10, -3 }, { -2738, 10, -4 }, { -1429, 10, -4 }, { 1224, 10, -4 }, { 10845, 10, -4 }, { -8008, 10, -4 }, { -4474, 10, -4 }, { 6139, 10, -4 }, { 1079, 10, -3 }, { 14741, 10, -4 }, { -4109, 10, -4 }, { 2835, 10, -4 }, { 1345, 10, -3 }, { 7264, 10, -4 }, { 11798, 10, -4 }, { -825, 10, -4 }, { -21045, 10, -4 }, { -1423, 10, -3 }, { -926, 10, -4 }, { 6345, 10, -4 }, { 8744, 10, -4 }, { 17115, 10, -4 }, { 15377, 10, -4 }, { -20322, 10, -4 }, { -12784, 10, -4 }, { -30318, 10, -4 }, { -29696, 10, -4 }, { -22428, 10, -4 }, { 5403, 10, -4 }, { -839, 10, -3 }, { 17098, 10, -4 }, { -17022, 10, -4 }, { -11405, 10, -4 }, { 7509, 10, -4 }, { 12611, 10, -4 }, { 6703, 10, -4 }, { 20393, 10, -4 }, { 23648, 10, -4 }, { -9951, 10, -4 }, { 1556, 10, -4 }, { 20433, 10, -4 }, { 10305, 10, -4 }, { 17493, 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 "0000F3A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 838376, 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 { 25371, 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 18410019814138050641", "10319688 45 17914043463697236767", "10319926 262 18341055125525180334", "105312 117 16773789286566748340", "10912923 1 17968100850076274262", "11049842 53 18119279214596917654", "11101153 10 18197494236737536404", "11524674 6 14273454777959584945", "11796584 16 10881670305185469944", "12107183 9 17975405820584652242", "12403259 118 18272364287604586628", "12403259 415 17632589227535737438", "12596602 18 18114455747527453456", "12616971 3 17458635501389865708", "12969540 114 15482664676612244588", "13073987 5 18410007745991800018", "13403585 85 18342172289003994024", "13583140 156 17988634207970956126", "13911987 19 16128655240951708765", "14178342 30 18334586723893172007", "14565420 104 17695085301330016417", "14844126 61 18336267950692959283", "15348495 7 18413105035929522722", "15463212 79 18335422301554170899", "15484559 13 14178948231409802680", "15950262 2 16126137222518983161", "16992779 147 16685144168055539369", "17780758 139 18261107508564942223", "17844677 252 18411705400492601628", "19377110 9 18041289854300613620", "21033648 29 17418081123232551794", "21401589 2 18057895658251094353", "22224240 67 18126863612310552585", "22956985 138 17257369073450373515", "23522609 53 17677916577775735332", "23557571 272 18130245777815399165", "25122255 55 12829483702375045432", "2838139 119 17631721665659544608", "312425 54 18334573500274176746", "3633792 109 17970329457235730279", "3663271 9 18335133207669259762", "4144715 1 18340775866672258394", "5104073 3 18410566280850619146", "5364581 5 18270959171541924872", "5924683 9 18334295396129316259", "5969126 39 18059283375322366231", "7288768 16 17772771381104843537", "9981440 41 17988081084966096311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47808, 10, -2 }, { 1584, 10, -2 }, { 347, 10, -2 }, { 147, 10, -2 }, { 269, 10, -1 }, { 14, 10, -2 }, { 3, 10, -1 }, { -245, 10, -2 }, { -646, 10, -2 }, { -791, 10, -2 }, { -115, 10, -2 }, { 33, 10, -2 }, { -8, 10, -2 }, { -36, 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 { 989238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2743, 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, 125, 66, 30, 109, 136, 6, 111, 47, 88, 86, 49, 115, 92, 94, 10, 57, 20, 106, 41, 130, 84, 3, 110, 42, 50, 70, 21, 122, 131, 76, 67, 51, 26, 34, 89, 116, 132, 121, 44, 87, 4, 38, 65, 48, 119, 25, 95, 135, 113, 118, 82, 33, 55, 9, 12, 2, 54, 105, 23, 19, 56, 74, 31, 63, 27, 78, 134, 139, 85, 35, 133, 99, 16, 53, 43, 58, 5, 120, 71, 104, 81, 40, 117, 52, 128, 140, 46, 112, 28, 100, 64, 29, 45, 103, 126, 39, 62, 107, 123, 61, 129, 96, 37, 32, 83, 98, 68, 13, 72, 15, 73, 90, 14, 137, 101, 60, 18, 80, 11, 24, 93, 138, 36, 59, 91, 69, 75, 22, 124, 97, 77, 7, 127, 102, 8, 114, 79, 17, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.12", "11 -0.14", "12 0.57", "13 0.06", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.48", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "8 0.14", "9 0.27" } }, { 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 { 9, 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 { "5", "1 1 acceptor", "1 18 hydrophobe", "1 2 cation", "6 10 14 15 19 20 23 rings", "6 11 16 17 21 22 24 rings" } } }, count { heavy-atom 24, 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 1 } } }