PC-Compounds ::= { { id { id cid 53113021 }, 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, o, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 18, 15, 28, 24, 27, 23, 30, 20, 23, 10, 16, 19, 20, 37, 10, 11, 12, 14, 13, 15, 31, 16, 32, 17, 33, 17, 23, 34, 20, 35, 36, 21, 22, 25, 38, 26, 39, 25, 26, 40, 41, 29, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { -8925, 10, -4 }, { -19314, 10, -4 }, { 78768, 10, -4 }, { -62084, 10, -4 }, { 15973, 10, -4 }, { -46002, 10, -4 }, { -47519, 10, -4 }, { 23897, 10, -4 }, { -27317, 10, -4 }, { -4048, 10, -3 }, { -21605, 10, -4 }, { -20261, 10, -4 }, { -28833, 10, -4 }, { -46151, 10, -4 }, { -26176, 10, -4 }, { -4164, 10, -3 }, { -39138, 10, -4 }, { 425, 10, -4 }, { 37847, 10, -4 }, { 14292, 10, -4 }, { 46111, 10, -4 }, { 43335, 10, -4 }, { -49738, 10, -4 }, { 6535, 10, -3 }, { 59862, 10, -4 }, { 57086, 10, -4 }, { 83126, 10, -4 }, { -2602, 10, -3 }, { 96151, 10, -4 }, { -71019, 10, -4 }, { -10105, 10, -4 }, { -24564, 10, -4 }, { -56294, 10, -4 }, { -44411, 10, -4 }, { -1799, 10, -4 }, { 199, 10, -4 }, { 20697, 10, -4 }, { 41964, 10, -4 }, { 37589, 10, -4 }, { 66251, 10, -4 }, { 60996, 10, -4 }, { 84639, 10, -4 }, { 75895, 10, -4 }, { -19096, 10, -4 }, { -34869, 10, -4 }, { -28362, 10, -4 }, { 103775, 10, -4 }, { 94829, 10, -4 }, { 99848, 10, -4 }, { -66714, 10, -4 }, { -73152, 10, -4 }, { -8036, 10, -3 } }, y { { 3844, 10, -4 }, { -44727, 10, -4 }, { 4488, 10, -4 }, { 23314, 10, -4 }, { -3871, 10, -4 }, { 37554, 10, -4 }, { 2643, 10, -4 }, { 13641, 10, -4 }, { -8968, 10, -4 }, { -8784, 10, -4 }, { 32, 10, -2 }, { -21079, 10, -4 }, { 14991, 10, -4 }, { -20874, 10, -4 }, { -33024, 10, -4 }, { 14172, 10, -4 }, { -32918, 10, -4 }, { 11902, 10, -4 }, { 11311, 10, -4 }, { 6164, 10, -4 }, { 19888, 10, -4 }, { 44, 10, -3 }, { 2615, 10, -3 }, { 6726, 10, -4 }, { 17596, 10, -4 }, { -1852, 10, -4 }, { -9059, 10, -4 }, { -56571, 10, -4 }, { -10638, 10, -4 }, { 34341, 10, -4 }, { -21321, 10, -4 }, { 24465, 10, -4 }, { -21045, 10, -4 }, { -41797, 10, -4 }, { 12029, 10, -4 }, { 22103, 10, -4 }, { 21766, 10, -4 }, { 28395, 10, -4 }, { -6587, 10, -4 }, { 2431, 10, -3 }, { -10258, 10, -4 }, { -1156, 10, -3 }, { -16024, 10, -4 }, { -64924, 10, -4 }, { -58626, 10, -4 }, { -56207, 10, -4 }, { -3877, 10, -4 }, { -8039, 10, -4 }, { -20909, 10, -4 }, { 41528, 10, -4 }, { 39133, 10, -4 }, { 30488, 10, -4 } }, z { { -11567, 10, -4 }, { -552, 10, -4 }, { 2126, 10, -4 }, { 6216, 10, -4 }, { -13247, 10, -4 }, { -2059, 10, -4 }, { 3551, 10, -4 }, { 305, 10, -4 }, { -2601, 10, -4 }, { 2469, 10, -4 }, { -6565, 10, -4 }, { -359, 10, -3 }, { -5462, 10, -4 }, { 6404, 10, -4 }, { 42, 10, -3 }, { -384, 10, -4 }, { 5423, 10, -4 }, { -444, 10, -3 }, { 766, 10, -4 }, { -6384, 10, -4 }, { 8026, 10, -4 }, { -6037, 10, -4 }, { 1029, 10, -4 }, { 1677, 10, -4 }, { 8482, 10, -4 }, { -5581, 10, -4 }, { 1094, 10, -4 }, { 3749, 10, -4 }, { 8647, 10, -4 }, { 8086, 10, -4 }, { -7486, 10, -4 }, { -8581, 10, -4 }, { 10356, 10, -4 }, { 8742, 10, -4 }, { 6304, 10, -4 }, { -8426, 10, -4 }, { 5535, 10, -4 }, { 13374, 10, -4 }, { -11907, 10, -4 }, { 14155, 10, -4 }, { -11239, 10, -4 }, { -9465, 10, -4 }, { 5524, 10, -4 }, { 2271, 10, -4 }, { -2369, 10, -4 }, { 14442, 10, -4 }, { 4639, 10, -4 }, { 19203, 10, -4 }, { 7977, 10, -4 }, { 15121, 10, -4 }, { -1514, 10, -4 }, { 12256, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A70BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1099559, 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 { 50792, 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 { "10290309 65 18045778988420654725", "10299344 5 18040436590844763972", "10319926 262 18341040909077727600", "10411042 1 17978512263557332639", "11103572 155 18335419046523445658", "11315181 36 18186801425964244509", "11524674 6 17775002414488129366", "12107183 9 18334858281911513688", "12643181 29 18409443670640713928", "13540713 5 17824560779232790621", "14420673 8 18410292532229949126", "14844126 61 18263367052827057411", "15021287 119 17095529503940848660", "15042514 8 18120661486034778711", "15230672 131 18337104567398784298", "15326921 28 18118385268762894797", "15348495 7 18271241742114746440", "15352257 5 18335136506341812266", "15439362 3 17976536118891478981", "15537594 2 17385999559814172592", "15890870 6 18339641123708257041", "15927050 60 18340486665224020951", "17844677 252 18338521957803232124", "19841028 212 18263922135165796834", "21033648 29 17846202389340327568", "21130935 74 18409444822219554826", "21814621 53 18131061680606112640", "22122407 14 16487262092201586737", "23516275 137 17971207932571925914", "23522609 53 17750256797493826468", "23559900 14 18194674006718481281", "255183 313 18270139993299418603", "3383291 50 18409734002193819795", "397638 26 18343860009688766712", "397830 11 18198897201575562496", "4073 2 18411135875076183880", "4144715 1 18268715077010305680", "5104073 3 18339631348325086456", "5364581 5 18054500576439704216", "58260988 114 16298966363090961347", "59755656 520 18409726236513075709", "6009941 240 18272088288531940800", "6058803 2 17753630223347153613", "68570916 9 18189056551063928764", "9896288 288 18334583464603812371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57221, 10, -2 }, { 2312, 10, -2 }, { 526, 10, -2 }, { 9, 10, -1 }, { 5141, 10, -2 }, { 66, 10, -1 }, { 4, 10, -2 }, { -763, 10, -2 }, { -675, 10, -2 }, { -1318, 10, -2 }, { -115, 10, -2 }, { 24, 10, -2 }, { -1, 10, -1 }, { 4, 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 { 1229814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 14, 42, 37, 8, 59, 44, 56, 68, 31, 24, 49, 16, 62, 28, 5, 23, 72, 46, 67, 43, 4, 30, 45, 12, 58, 19, 70, 57, 15, 27, 71, 36, 53, 11, 64, 54, 47, 39, 25, 10, 2, 33, 32, 7, 41, 61, 13, 29, 38, 52, 55, 51, 66, 65, 50, 34, 69, 17, 40, 3, 9, 21, 20, 6, 73, 48, 22, 18, 26, 35, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.31", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.4", "17 -0.15", "18 0.34", "19 0.12", "2 -0.36", "20 0.57", "21 -0.15", "22 -0.15", "23 0.63", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "3 -0.36", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.55" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 19 21 22 24 25 26 rings", "6 7 9 10 11 13 16 rings", "6 9 10 12 14 15 17 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }