PC-Compounds ::= { { id { id cid 68051907 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 6, 10, 32, 14, 16, 5, 7, 26, 27, 6, 9, 28, 29, 12, 30, 31, 10, 11, 33, 34, 15, 35, 13, 16, 19, 36, 17, 37, 17, 18, 38, 39, 40, 41, 42, 20, 21, 22, 43, 23, 44, 24, 45, 46, 47, 48, 25, 49, 25, 50, 51 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 6, right 9, rtop 15, rbottom 35, parity same, type planar }, planar { left 12, ltop 7, lbottom 36, right 19, rtop 43, rbottom 22, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -17834, 10, -4 }, { -31265, 10, -4 }, { 25592, 10, -4 }, { -42538, 10, -4 }, { -42277, 10, -4 }, { -42879, 10, -4 }, { -28709, 10, -4 }, { -8859, 10, -4 }, { -42269, 10, -4 }, { -19516, 10, -4 }, { 3662, 10, -4 }, { -2947, 10, -3 }, { 5113, 10, -4 }, { 26642, 10, -4 }, { -42494, 10, -4 }, { 14099, 10, -4 }, { 16792, 10, -4 }, { 39028, 10, -4 }, { -24491, 10, -4 }, { 38859, 10, -4 }, { 51162, 10, -4 }, { -25259, 10, -4 }, { 50825, 10, -4 }, { 63128, 10, -4 }, { 62959, 10, -4 }, { -47774, 10, -4 }, { -48809, 10, -4 }, { -4348, 10, -3 }, { -51718, 10, -4 }, { -22981, 10, -4 }, { -23111, 10, -4 }, { -3177, 10, -3 }, { -6483, 10, -4 }, { -12673, 10, -4 }, { -4241, 10, -3 }, { -34315, 10, -4 }, { -268, 10, -3 }, { -5215, 10, -3 }, { -4067, 10, -3 }, { -34706, 10, -4 }, { 13554, 10, -4 }, { 17988, 10, -4 }, { -19603, 10, -4 }, { 29513, 10, -4 }, { 51496, 10, -4 }, { -30337, 10, -4 }, { -15179, 10, -4 }, { -30714, 10, -4 }, { 50696, 10, -4 }, { 72577, 10, -4 }, { 72276, 10, -4 } }, y { { 2974, 10, -3 }, { 18767, 10, -4 }, { 18103, 10, -4 }, { -8212, 10, -4 }, { 4553, 10, -4 }, { 17476, 10, -4 }, { -14075, 10, -4 }, { 24811, 10, -4 }, { 3861, 10, -4 }, { 24882, 10, -4 }, { 17479, 10, -4 }, { -26878, 10, -4 }, { 3872, 10, -4 }, { 4871, 10, -4 }, { -8454, 10, -4 }, { 24078, 10, -4 }, { -2626, 10, -4 }, { -12, 10, -2 }, { -38562, 10, -4 }, { -11614, 10, -4 }, { 3346, 10, -4 }, { -51279, 10, -4 }, { -17483, 10, -4 }, { -2522, 10, -4 }, { -12936, 10, -4 }, { -618, 10, -3 }, { -15789, 10, -4 }, { 26117, 10, -4 }, { 17651, 10, -4 }, { -6922, 10, -4 }, { -15583, 10, -4 }, { 14889, 10, -4 }, { 35274, 10, -4 }, { 20566, 10, -4 }, { 13209, 10, -4 }, { -26379, 10, -4 }, { -1731, 10, -4 }, { -9283, 10, -4 }, { -17716, 10, -4 }, { -7697, 10, -4 }, { 34692, 10, -4 }, { -13229, 10, -4 }, { -39078, 10, -4 }, { -15272, 10, -4 }, { 11428, 10, -4 }, { -49972, 10, -4 }, { -55061, 10, -4 }, { -58831, 10, -4 }, { -25583, 10, -4 }, { 1011, 10, -4 }, { -17504, 10, -4 } }, z { { 7523, 10, -4 }, { -7925, 10, -4 }, { -237, 10, -4 }, { -118, 10, -4 }, { 811, 10, -3 }, { 413, 10, -4 }, { -3227, 10, -4 }, { -14423, 10, -4 }, { 21575, 10, -4 }, { -3632, 10, -4 }, { -10394, 10, -4 }, { -1105, 10, -3 }, { -12864, 10, -4 }, { -2804, 10, -4 }, { 30043, 10, -4 }, { -4109, 10, -4 }, { -9028, 10, -4 }, { 1455, 10, -4 }, { -6757, 10, -4 }, { 10733, 10, -4 }, { -3705, 10, -4 }, { -14534, 10, -4 }, { 14851, 10, -4 }, { 412, 10, -4 }, { 969, 10, -3 }, { -9568, 10, -4 }, { 4751, 10, -4 }, { 7123, 10, -4 }, { -6048, 10, -4 }, { -918, 10, -3 }, { 6084, 10, -4 }, { -17298, 10, -4 }, { -16732, 10, -4 }, { -23788, 10, -4 }, { 27153, 10, -4 }, { -20771, 10, -4 }, { -17928, 10, -4 }, { 35124, 10, -4 }, { 2456, 10, -3 }, { 37704, 10, -4 }, { -1896, 10, -4 }, { -11019, 10, -4 }, { 2936, 10, -4 }, { 14922, 10, -4 }, { -10974, 10, -4 }, { -24142, 10, -4 }, { -16491, 10, -4 }, { -8794, 10, -4 }, { 22085, 10, -4 }, { -3612, 10, -4 }, { 12896, 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 "040E63C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487932, 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 { 40596, 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 { "10483366 6 18265871663417066631", "10622 236 17981312701739107207", "11014199 57 18122621922923595463", "11524674 6 18269265777827352989", "11552529 35 18341040870217104856", "12633257 1 18060430126736449777", "13103583 49 18342178907543660334", "14100547 121 18413668019926574119", "14279260 333 17459182989857187298", "14844126 61 18408317770565209473", "14950920 106 17988927807424137857", "15537594 2 18259710012364515646", "16110190 28 18408610253131668808", "16728300 4 17968372334975470019", "19319366 153 16887834154694338853", "19377110 9 18114170953037122392", "20621476 51 18341042033932215927", "20775530 9 18052820539983816903", "21796203 349 17901426464372482056", "229767 44 18413388726619488135", "23559900 14 17822009813182419141", "2838139 119 12535335767363904392", "484985 159 18336811057670431759", "6431902 208 17894354379907274834", "7970288 3 17677346029275905787", "9981440 41 18195807359021239097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 1352, 10, -2 }, { 45, 10, -1 }, { 183, 10, -2 }, { 1638, 10, -2 }, { 486, 10, -2 }, { -127, 10, -2 }, { 522, 10, -2 }, { -643, 10, -2 }, { -574, 10, -2 }, { 25, 10, -1 }, { -21, 10, -1 }, { 67, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1030786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 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, 101, 84, 105, 56, 91, 72, 23, 99, 25, 2, 61, 70, 80, 93, 48, 28, 63, 67, 85, 90, 94, 33, 82, 53, 14, 98, 58, 32, 103, 10, 73, 50, 100, 27, 9, 20, 87, 86, 96, 75, 97, 78, 104, 11, 89, 79, 109, 12, 41, 31, 69, 66, 64, 7, 24, 30, 51, 106, 22, 39, 44, 36, 34, 74, 77, 65, 38, 110, 92, 18, 45, 57, 102, 35, 55, 83, 29, 3, 52, 16, 5, 46, 47, 13, 60, 88, 76, 68, 81, 54, 15, 108, 40, 49, 71, 107, 42, 6, 95, 17, 21, 62, 8, 26, 43, 19, 4, 37, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.29", "13 -0.15", "14 0.31", "15 0.14", "16 0.16", "17 -0.15", "19 -0.29", "2 -0.73", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.62", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "6 0.44", "7 0.14", "8 0.2", "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 { 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 { "8", "1 1 acceptor", "1 15 hydrophobe", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "4 4 5 7 12 hydrophobe", "6 18 20 21 23 24 25 rings", "6 3 11 13 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }