PC-Compound ::= { id { id cid 17967774 }, 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 }, element { o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 13, 25, 7, 8, 11, 9, 10, 12, 12, 15, 12, 18, 18, 42, 43, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 14, 17, 19, 34, 16, 21, 18, 22, 20, 35, 20, 36, 37, 23, 38, 24, 39, 24, 40, 41, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 39673, 10, -4 }, { 24365, 10, -4 }, { -4366, 10, -4 }, { -24562, 10, -4 }, { -2393, 10, -3 }, { -43815, 10, -4 }, { 16772, 10, -4 }, { 16911, 10, -4 }, { 3484, 10, -4 }, { 2829, 10, -4 }, { 38265, 10, -4 }, { -18265, 10, -4 }, { 45759, 10, -4 }, { 4469, 10, -3 }, { -37986, 10, -4 }, { -45058, 10, -4 }, { 59677, 10, -4 }, { -37373, 10, -4 }, { 58608, 10, -4 }, { 66101, 10, -4 }, { -45336, 10, -4 }, { -59094, 10, -4 }, { -59296, 10, -4 }, { -66185, 10, -4 }, { 48133, 10, -4 }, { 14889, 10, -4 }, { 2238, 10, -3 }, { 16037, 10, -4 }, { 21816, 10, -4 }, { 5298, 10, -4 }, { -183, 10, -3 }, { 3364, 10, -4 }, { -2306, 10, -4 }, { 39164, 10, -4 }, { 66157, 10, -4 }, { 63613, 10, -4 }, { 76939, 10, -4 }, { -40181, 10, -4 }, { -64795, 10, -4 }, { -64754, 10, -4 }, { -77025, 10, -4 }, { -52653, 10, -4 }, { -37679, 10, -4 }, { 41625, 10, -4 }, { 54629, 10, -4 }, { 53747, 10, -4 } }, y { { -16311, 10, -4 }, { 3314, 10, -4 }, { 3307, 10, -4 }, { -7519, 10, -4 }, { 14055, 10, -4 }, { 24798, 10, -4 }, { 158, 10, -2 }, { -9175, 10, -4 }, { 14534, 10, -4 }, { -7917, 10, -4 }, { 3318, 10, -4 }, { 3299, 10, -4 }, { -6509, 10, -4 }, { 13262, 10, -4 }, { -7592, 10, -4 }, { 3093, 10, -4 }, { -639, 10, -3 }, { 13658, 10, -4 }, { 1338, 10, -3 }, { 3553, 10, -4 }, { -18351, 10, -4 }, { 2907, 10, -4 }, { -1861, 10, -3 }, { -7971, 10, -4 }, { -25931, 10, -4 }, { 1834, 10, -3 }, { 24064, 10, -4 }, { -11679, 10, -4 }, { -1745, 10, -3 }, { 13031, 10, -4 }, { 24054, 10, -4 }, { -6408, 10, -4 }, { -1744, 10, -3 }, { 20969, 10, -4 }, { -1368, 10, -3 }, { 21097, 10, -4 }, { 3649, 10, -4 }, { -26803, 10, -4 }, { 10997, 10, -4 }, { -27144, 10, -4 }, { -8164, 10, -4 }, { 27879, 10, -4 }, { 32042, 10, -4 }, { -32949, 10, -4 }, { -21318, 10, -4 }, { -31781, 10, -4 } }, z { { 10787, 10, -4 }, { -2122, 10, -4 }, { -422, 10, -4 }, { -4606, 10, -4 }, { 611, 10, -3 }, { 12651, 10, -4 }, { -2796, 10, -4 }, { -561, 10, -4 }, { 4705, 10, -4 }, { -6441, 10, -4 }, { -2935, 10, -4 }, { 41, 10, -3 }, { 3533, 10, -4 }, { -10312, 10, -4 }, { -3839, 10, -4 }, { 1911, 10, -4 }, { 2625, 10, -4 }, { 6718, 10, -4 }, { -11221, 10, -4 }, { -4752, 10, -4 }, { -8762, 10, -4 }, { 266, 10, -3 }, { -8054, 10, -4 }, { -2337, 10, -4 }, { 1705, 10, -3 }, { -13302, 10, -4 }, { 1744, 10, -4 }, { 10083, 10, -4 }, { -5835, 10, -4 }, { 15418, 10, -4 }, { 3532, 10, -4 }, { -17294, 10, -4 }, { -4655, 10, -4 }, { -15613, 10, -4 }, { 7366, 10, -4 }, { -16995, 10, -4 }, { -5476, 10, -4 }, { -13283, 10, -4 }, { 7132, 10, -4 }, { -11975, 10, -4 }, { -1761, 10, -4 }, { 8797, 10, -4 }, { 16201, 10, -4 }, { 2237, 10, -3 }, { 24567, 10, -4 }, { 9686, 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 "01122A9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1159941, 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 { 40629, 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 17203600519726489634", "10299344 5 18410014342328272031", "10411042 1 17914330437202283055", "10595046 47 18408605868255000140", "10912923 1 18409450262961917384", "11059845 2 17337586753241940480", "11315181 36 18342461465321504433", "11524674 6 15554450725748614303", "11719270 70 18202280277667087599", "11963148 33 18131063865870033430", "12107183 9 17686899423832515760", "12166972 35 18409732901717295596", "12236239 1 18411420605289984316", "12516196 113 17775005704179596976", "12596602 18 18131068234425649016", "13288520 33 18202566207320767141", "13533116 47 18259980462234017858", "14251764 18 18411139147023592436", "14347332 77 18409160005062286613", "14856354 85 18201162147957125855", "15183329 4 18413108368454905199", "15250474 111 18409439289310680066", "15348495 7 14045733872015633686", "15419008 47 15913330182556051344", "1577012 14 18410577258075059137", "15927050 60 17339271642836979332", "17492 89 18118678813055967594", "17844677 252 17917434258445573504", "17857418 61 18409727361340631443", "18681886 176 18131067190184268576", "18927931 339 17846498162821699247", "19377110 9 18412269415186644515", "20511986 3 18336535084256286468", "21033648 29 16226318317569940909", "21065198 48 18409449159039219146", "21150785 3 18339083786912328476", "21236236 1 18343867710501941317", "21267235 1 18200317744812845367", "21344244 78 18262781992724952896", "220451 1 18410014338112367475", "22061861 79 16660641834533200098", "2297311 6 17489597774587389153", "2303208 19 16056885731987513588", "23035841 295 18273498991909380455", "23081809 10 18335143081108294568", "23402539 116 18342173384637353661", "23522609 53 18194711265417998857", "23559900 14 18128528452871010961", "23569914 152 15798711446832592255", "3004659 81 18343304794613002292", "32027 91 17483974674238268303", "335352 9 18273494581880197037", "34797466 226 16845298280321710428", "350125 39 18343584057977038937", "3633792 109 17749098981626380087", "397830 11 15194704861424703982", "4015057 19 17749679578936263121", "4073 2 17895480352802278498", "4098825 35 17749661905794121717", "4214541 1 18344148081725012321", "4325135 7 18411420617721186415", "4340502 62 16877661279940723658", "439807 62 18262518221434968355", "5104073 3 18059576949116220955", "531348 171 18041831802117113069", "559249 180 18413386523838575399", "59755656 215 17203618085420258647", "59755656 520 17676767660865021715", "67856867 119 18340769355169943989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48371, 10, -2 }, { 1864, 10, -2 }, { 214, 10, -2 }, { 107, 10, -2 }, { 15, 10, -2 }, { 31, 10, -2 }, { 16, 10, -2 }, { 357, 10, -2 }, { -134, 10, -2 }, { -1, 10, -2 }, { 6, 10, -1 }, { -52, 10, -2 }, { 17, 10, -2 }, { -341, 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 { 1061232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 30, 21, 22, 23, 6, 17, 31, 18, 16, 15, 8, 20, 29, 32, 11, 5, 28, 4, 12, 13, 24, 33, 19, 10, 27, 34, 9, 26, 2, 3, 25, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.36", "10 0.37", "11 0.1", "12 0.72", "13 0.08", "14 -0.15", "15 0.31", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "5 -0.62", "6 -0.9", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 cation", "1 6 donor", "4 3 4 5 12 cation", "6 11 13 14 17 19 20 rings", "6 15 16 21 22 23 24 rings", "6 2 3 7 8 9 10 rings", "6 4 5 12 15 16 18 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 3 } }