PC-Compounds ::= { { id { id cid 70181222 }, 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 }, element { s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 10, 16, 16, 17, 9, 11, 23, 44, 23, 16, 18, 8, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 14, 13, 15, 23, 34, 35, 19, 36, 20, 37, 18, 21, 22, 20, 38, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 25015, 10, -4 }, { 55384, 10, -4 }, { -3444, 10, -3 }, { -28158, 10, -4 }, { -32664, 10, -4 }, { 4037, 10, -3 }, { -11363, 10, -4 }, { -1116, 10, -4 }, { -25413, 10, -4 }, { 12947, 10, -4 }, { -47337, 10, -4 }, { -52946, 10, -4 }, { -45034, 10, -4 }, { -54867, 10, -4 }, { -66084, 10, -4 }, { 4027, 10, -3 }, { 63041, 10, -4 }, { 53362, 10, -4 }, { -68006, 10, -4 }, { -73614, 10, -4 }, { 76634, 10, -4 }, { 57459, 10, -4 }, { -34832, 10, -4 }, { 8042, 10, -3 }, { 70973, 10, -4 }, { -11245, 10, -4 }, { -868, 10, -3 }, { -3821, 10, -4 }, { -1488, 10, -4 }, { -28169, 10, -4 }, { -25791, 10, -4 }, { 15656, 10, -4 }, { 13316, 10, -4 }, { -39792, 10, -4 }, { -51711, 10, -4 }, { -50665, 10, -4 }, { -70593, 10, -4 }, { -73876, 10, -4 }, { -83843, 10, -4 }, { 84065, 10, -4 }, { 50162, 10, -4 }, { 90892, 10, -4 }, { 74105, 10, -4 }, { -21539, 10, -4 } }, y { { 20718, 10, -4 }, { 17286, 10, -4 }, { 5022, 10, -4 }, { -32986, 10, -4 }, { -12509, 10, -4 }, { 1253, 10, -4 }, { 7722, 10, -4 }, { 16232, 10, -4 }, { 13443, 10, -4 }, { 10553, 10, -4 }, { 4554, 10, -4 }, { -7472, 10, -4 }, { -20131, 10, -4 }, { 16289, 10, -4 }, { -7764, 10, -4 }, { 12056, 10, -4 }, { 4026, 10, -4 }, { -3471, 10, -4 }, { 16, 10, -1 }, { 3973, 10, -4 }, { 511, 10, -4 }, { -14885, 10, -4 }, { -21148, 10, -4 }, { -1083, 10, -3 }, { -18442, 10, -4 }, { -2566, 10, -4 }, { 7015, 10, -4 }, { 16581, 10, -4 }, { 26513, 10, -4 }, { 14162, 10, -4 }, { 23481, 10, -4 }, { 10322, 10, -4 }, { 311, 10, -4 }, { -20966, 10, -4 }, { -28797, 10, -4 }, { 25718, 10, -4 }, { -17047, 10, -4 }, { 25134, 10, -4 }, { 3748, 10, -4 }, { 6406, 10, -4 }, { -20904, 10, -4 }, { -13726, 10, -4 }, { -2723, 10, -3 }, { -33641, 10, -4 } }, z { { 9073, 10, -4 }, { 11605, 10, -4 }, { -11542, 10, -4 }, { 788, 10, -3 }, { 16587, 10, -4 }, { -1911, 10, -4 }, { -5747, 10, -4 }, { 1752, 10, -4 }, { -4505, 10, -4 }, { 94, 10, -4 }, { -6922, 10, -4 }, { -2624, 10, -4 }, { -2954, 10, -4 }, { -6543, 10, -4 }, { 2052, 10, -4 }, { 5543, 10, -4 }, { 3677, 10, -4 }, { -3074, 10, -4 }, { -1867, 10, -4 }, { 243, 10, -3 }, { 3449, 10, -4 }, { -10303, 10, -4 }, { 8202, 10, -4 }, { -3778, 10, -4 }, { -10573, 10, -4 }, { -1943, 10, -4 }, { -16364, 10, -4 }, { 12381, 10, -4 }, { -2067, 10, -4 }, { 6096, 10, -4 }, { -889, 10, -3 }, { -10517, 10, -4 }, { 3963, 10, -4 }, { -12549, 10, -4 }, { -2169, 10, -4 }, { -9936, 10, -4 }, { 5457, 10, -4 }, { -1589, 10, -4 }, { 6073, 10, -4 }, { 873, 10, -3 }, { -15646, 10, -4 }, { -4084, 10, -4 }, { -16142, 10, -4 }, { 15091, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EE16600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524851, 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 { 45802, 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 9871743590416002796", "10299344 5 17894630344335572452", "10369192 42 12468355743655511489", "10391435 84 18340763836626942960", "10674148 151 18333167254460678785", "11273773 46 18341615863285568374", "11315181 36 17917993888874441601", "11524674 6 18059852887590417311", "11991303 11 13551480288396103800", "12643181 29 18334292076225078770", "13685833 64 18273213080600951964", "13751561 76 17632027356004827622", "13885169 127 18341895156218679297", "13914758 101 16773523192036521617", "14202776 33 15936961934564440045", "14344974 204 18196655318557339143", "14420673 8 18409449206964367309", "14444916 359 18187369818327194787", "14617045 38 18113615677351443747", "14767858 380 15068620478907668468", "14856354 85 15719397256961358083", "15183329 4 16153425060556313938", "15230672 131 18261103033224922411", "15348495 7 18199180861962821345", "15352257 5 18410573994195248310", "15419008 91 18264747957421840796", "15537594 2 17095513011735631353", "1577012 14 14273728500388775700", "20281389 69 9439405731391490660", "21150785 3 14201119006994675052", "21267235 1 17989207015612806708", "21365058 27 15430038747271942585", "21623969 137 17918277550216093110", "23035841 295 18114177536261923657", "23081809 10 15502643871877595660", "23559900 14 18339354283741991241", "249057 3 18040152924870665629", "25122255 55 18411425024848203190", "3004659 81 18113053852996114172", "3383291 50 18114747144232754315", "4073 2 18335982068831278776", "437815 12 18342457053762623520", "439807 62 18409730622064918774", "5470011 282 18261118457438367662", "59755656 215 18334574620564133058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4996, 10, -1 }, { 2678, 10, -2 }, { 257, 10, -2 }, { 107, 10, -2 }, { 1496, 10, -2 }, { 114, 10, -2 }, { -14, 10, -2 }, { 542, 10, -2 }, { 196, 10, -2 }, { -62, 10, -2 }, { -48, 10, -2 }, { 2, 10, -2 }, { 17, 10, -2 }, { 313, 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 { 1033368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 73, 25, 95, 90, 19, 40, 96, 60, 48, 23, 65, 55, 4, 64, 94, 58, 14, 87, 18, 31, 13, 75, 15, 63, 2, 45, 17, 81, 39, 32, 5, 30, 53, 83, 97, 9, 51, 85, 76, 44, 41, 22, 7, 10, 52, 50, 33, 47, 70, 79, 89, 88, 59, 46, 77, 57, 72, 42, 49, 36, 54, 3, 56, 92, 84, 24, 91, 74, 37, 20, 16, 26, 71, 67, 78, 6, 29, 43, 61, 35, 69, 66, 80, 86, 93, 34, 28, 82, 12, 68, 62, 8, 27, 11, 21 } } } } }, 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 -0.29", "10 0.23", "11 0.08", "12 -0.14", "13 0.2", "14 -0.15", "15 -0.15", "16 0.43", "17 0.04", "18 0.23", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.57", "6 -0.57", "9 0.28" } }, { 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 { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 23 anion", "4 1 7 8 10 hydrophobe", "5 2 6 16 17 18 rings", "6 11 12 14 15 19 20 rings", "6 17 18 21 22 24 25 rings" } } }, count { heavy-atom 25, 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 1 } } }