PC-Compounds ::= { { id { id cid 24980542 }, 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 }, element { br, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 7, 12, 13, 5, 8, 9, 10, 13, 15, 35, 20, 11, 13, 12, 30, 31, 11, 14, 32, 17, 18, 19, 16, 33, 34, 21, 22, 20, 36, 23, 37, 24, 38, 26, 27, 39, 28, 40, 25, 41, 25, 42, 43, 44, 45, 46, 29, 29, 47, 48 }, order { single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 64143, 10, -4 }, { -753, 10, -4 }, { 10223, 10, -4 }, { -13372, 10, -4 }, { -26029, 10, -4 }, { 8105, 10, -4 }, { 9528, 10, -4 }, { -9519, 10, -4 }, { -5356, 10, -4 }, { -3028, 10, -3 }, { -20414, 10, -4 }, { 4452, 10, -4 }, { 3352, 10, -4 }, { -4364, 10, -3 }, { 20786, 10, -4 }, { 31822, 10, -4 }, { 18061, 10, -4 }, { -50162, 10, -4 }, { -50098, 10, -4 }, { 20668, 10, -4 }, { 41195, 10, -4 }, { 32698, 10, -4 }, { -63142, 10, -4 }, { -63078, 10, -4 }, { -69599, 10, -4 }, { 33705, 10, -4 }, { 51443, 10, -4 }, { 42943, 10, -4 }, { 52317, 10, -4 }, { -332, 10, -4 }, { -12175, 10, -4 }, { -21048, 10, -4 }, { 19603, 10, -4 }, { 23123, 10, -4 }, { 2395, 10, -4 }, { 25019, 10, -4 }, { -45441, 10, -4 }, { -4525, 10, -3 }, { 40479, 10, -4 }, { 25451, 10, -4 }, { -68231, 10, -4 }, { -68104, 10, -4 }, { -79705, 10, -4 }, { 36004, 10, -4 }, { 33727, 10, -4 }, { 41776, 10, -4 }, { 43621, 10, -4 }, { 60237, 10, -4 } }, y { { -2958, 10, -4 }, { -28504, 10, -4 }, { 68, 10, -2 }, { -7119, 10, -4 }, { -9662, 10, -4 }, { 21863, 10, -4 }, { -33433, 10, -4 }, { 5809, 10, -4 }, { -17802, 10, -4 }, { 2154, 10, -4 }, { 12164, 10, -4 }, { -23612, 10, -4 }, { 11202, 10, -4 }, { 3677, 10, -4 }, { 28512, 10, -4 }, { 21987, 10, -4 }, { -25172, 10, -4 }, { 15956, 10, -4 }, { -7122, 10, -4 }, { -31334, 10, -4 }, { 13971, 10, -4 }, { 23942, 10, -4 }, { 17436, 10, -4 }, { -564, 10, -3 }, { 664, 10, -3 }, { -35407, 10, -4 }, { 7909, 10, -4 }, { 1788, 10, -3 }, { 9864, 10, -4 }, { -14226, 10, -4 }, { -25767, 10, -4 }, { 22549, 10, -4 }, { 38936, 10, -4 }, { 28662, 10, -4 }, { 25055, 10, -4 }, { -22263, 10, -4 }, { 24529, 10, -4 }, { -16791, 10, -4 }, { 12442, 10, -4 }, { 30164, 10, -4 }, { 26989, 10, -4 }, { -1404, 10, -3 }, { 7791, 10, -4 }, { -29755, 10, -4 }, { -46073, 10, -4 }, { -33621, 10, -4 }, { 194, 10, -2 }, { 521, 10, -3 } }, z { { -6969, 10, -4 }, { 4265, 10, -4 }, { -22244, 10, -4 }, { -11656, 10, -4 }, { -792, 10, -3 }, { -4742, 10, -4 }, { 12207, 10, -4 }, { -9629, 10, -4 }, { -17159, 10, -4 }, { -3368, 10, -4 }, { -4193, 10, -4 }, { -728, 10, -3 }, { -1268, 10, -3 }, { 1664, 10, -4 }, { -6709, 10, -4 }, { 1105, 10, -4 }, { -7225, 10, -4 }, { 532, 10, -4 }, { 7685, 10, -4 }, { 5136, 10, -4 }, { -5414, 10, -4 }, { 14888, 10, -4 }, { 5424, 10, -4 }, { 12575, 10, -4 }, { 11444, 10, -4 }, { 10618, 10, -4 }, { 1854, 10, -4 }, { 22155, 10, -4 }, { 15638, 10, -4 }, { -26185, 10, -4 }, { -20396, 10, -4 }, { -1249, 10, -4 }, { -3539, 10, -4 }, { -17415, 10, -4 }, { 3028, 10, -4 }, { -14957, 10, -4 }, { -4201, 10, -4 }, { 8791, 10, -4 }, { -16158, 10, -4 }, { 20074, 10, -4 }, { 4524, 10, -4 }, { 17281, 10, -4 }, { 1525, 10, -3 }, { 19709, 10, -4 }, { 1309, 10, -3 }, { 3437, 10, -4 }, { 32887, 10, -4 }, { 21449, 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 "017D2C3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528276, 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 { 45672, 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 { "10006869 2 17987797385423471769", "10674148 151 18272655658766241260", "10692045 39 17917717893932914324", "11578080 2 17097479913393740855", "12156800 1 15938131922553168858", "12422481 6 18261397809773292987", "12592029 89 18408889550586340769", "12717326 135 15649564907112833965", "12788726 201 17402050492285668742", "13692114 37 18268151036241049815", "14114211 68 18116172021297793334", "14739800 52 17846778482199519609", "14765038 42 18193543679439056064", "15328829 1 17915720133425135015", "15420108 30 18201711856383773519", "15927050 60 18266188398946902126", "16760501 71 18410291389320716971", "17913733 40 18273220802914889201", "17974551 9 17698430363061233448", "20465049 17 18410863140384437258", "21403212 168 18272928306429962085", "21792934 111 18115599146007318521", "22956985 138 17679574550610043770", "23559900 14 17823152159457041183", "25147074 1 18059278925804936327", "2838139 119 16271930411188065937", "3178227 256 18408327692145573352", "3411729 13 18413112740610260735", "392239 28 18115020797156056026", "4093350 32 17703519787442450655", "4340502 62 18271814540169474117", "465052 167 17240481437750986800", "5265222 85 18191034593672505676", "54039377 194 17240750746055591440", "58807428 26 18338229474450295420", "59755656 215 18335140865000291021", "6679774 75 18114185263473014282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57109, 10, -2 }, { 1526, 10, -2 }, { 393, 10, -2 }, { 166, 10, -2 }, { 1522, 10, -2 }, { 307, 10, -2 }, { 15, 10, -2 }, { -651, 10, -2 }, { 687, 10, -2 }, { -427, 10, -2 }, { 95, 10, -2 }, { -104, 10, -2 }, { -13, 10, -2 }, { 29, 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 { 123079, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 73, 80, 70, 8, 58, 77, 53, 59, 17, 69, 21, 50, 86, 6, 56, 65, 75, 64, 85, 87, 78, 72, 66, 4, 51, 45, 12, 41, 46, 40, 71, 23, 60, 81, 84, 47, 43, 44, 26, 19, 61, 67, 7, 16, 13, 82, 79, 55, 54, 20, 57, 63, 37, 38, 11, 15, 48, 49, 52, 76, 31, 10, 18, 22, 62, 88, 33, 24, 25, 34, 14, 39, 68, 30, 27, 29, 3, 74, 5, 28, 9, 32, 35, 83, 2, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.11", "10 0.23", "11 -0.15", "12 -0.04", "13 0.71", "14 0.05", "15 0.44", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.02", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.11", "28 -0.15", "29 -0.15", "3 -0.57", "32 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.71", "6 -0.73", "7 -0.41", "8 -0.24", "9 0.44" } }, { 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 { 7, 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 1 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 12 17 20 rings", "5 4 5 8 10 11 rings", "6 14 18 19 23 24 25 rings", "6 16 21 22 27 28 29 rings" } } }, count { heavy-atom 29, 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 2 } } }