PC-Compounds ::= { { id { id cid 56588210 }, 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, o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 16, 6, 9, 36, 12, 13, 37, 12, 40, 41, 7, 8, 31, 8, 32, 33, 34, 35, 10, 11, 12, 13, 14, 16, 15, 17, 18, 38, 21, 20, 39, 19, 22, 20, 23, 42, 26, 27, 24, 43, 25, 44, 25, 45, 46, 28, 47, 29, 48, 30, 49, 30, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 16217, 10, -4 }, { -2141, 10, -3 }, { 20898, 10, -4 }, { -21269, 10, -4 }, { -13886, 10, -4 }, { 33824, 10, -4 }, { 46101, 10, -4 }, { 44251, 10, -4 }, { 12612, 10, -4 }, { 12, 10, -4 }, { -3243, 10, -4 }, { -11317, 10, -4 }, { -16461, 10, -4 }, { 5038, 10, -4 }, { 16584, 10, -4 }, { -245, 10, -2 }, { 1544, 10, -4 }, { 2479, 10, -3 }, { 21237, 10, -4 }, { 9581, 10, -4 }, { -3705, 10, -3 }, { 36447, 10, -4 }, { 29443, 10, -4 }, { 44483, 10, -4 }, { 40988, 10, -4 }, { -44394, 10, -4 }, { -41316, 10, -4 }, { -56006, 10, -4 }, { -52927, 10, -4 }, { -60271, 10, -4 }, { 33286, 10, -4 }, { 45115, 10, -4 }, { 53559, 10, -4 }, { 50477, 10, -4 }, { 42035, 10, -4 }, { 17486, 10, -4 }, { -30683, 10, -4 }, { 19272, 10, -4 }, { -735, 10, -3 }, { -6793, 10, -4 }, { -23, 10, -1 }, { 6669, 10, -4 }, { 39378, 10, -4 }, { 26905, 10, -4 }, { 53473, 10, -4 }, { 47249, 10, -4 }, { -41304, 10, -4 }, { -35829, 10, -4 }, { -61724, 10, -4 }, { -56227, 10, -4 }, { -69305, 10, -4 } }, y { { -39011, 10, -4 }, { 13024, 10, -4 }, { -213, 10, -2 }, { -20064, 10, -4 }, { -42333, 10, -4 }, { -25984, 10, -4 }, { -2322, 10, -3 }, { -16477, 10, -4 }, { -28143, 10, -4 }, { -22129, 10, -4 }, { -8347, 10, -4 }, { -29143, 10, -4 }, { -7358, 10, -4 }, { 3055, 10, -4 }, { 5279, 10, -4 }, { 4334, 10, -4 }, { 11876, 10, -4 }, { 16377, 10, -4 }, { 25346, 10, -4 }, { 22952, 10, -4 }, { 7061, 10, -4 }, { 1877, 10, -3 }, { 36446, 10, -4 }, { 29849, 10, -4 }, { 38669, 10, -4 }, { 18679, 10, -4 }, { -203, 10, -3 }, { 21208, 10, -4 }, { 498, 10, -4 }, { 12117, 10, -4 }, { -35618, 10, -4 }, { -17134, 10, -4 }, { -3104, 10, -3 }, { -19751, 10, -4 }, { -5873, 10, -4 }, { -12901, 10, -4 }, { -22424, 10, -4 }, { -1609, 10, -4 }, { 1028, 10, -3 }, { -49377, 10, -4 }, { -45882, 10, -4 }, { 29702, 10, -4 }, { 12004, 10, -4 }, { 43471, 10, -4 }, { 31584, 10, -4 }, { 47291, 10, -4 }, { 25937, 10, -4 }, { -11085, 10, -4 }, { 30256, 10, -4 }, { -6553, 10, -4 }, { 1409, 10, -3 } }, z { { 5109, 10, -4 }, { 17939, 10, -4 }, { -908, 10, -3 }, { 9415, 10, -4 }, { 8107, 10, -4 }, { -13248, 10, -4 }, { -5075, 10, -4 }, { -18352, 10, -4 }, { 24, 10, -4 }, { 3412, 10, -4 }, { 3847, 10, -4 }, { 6901, 10, -4 }, { 7591, 10, -4 }, { 1073, 10, -4 }, { 8583, 10, -4 }, { 9478, 10, -4 }, { -911, 10, -3 }, { 5992, 10, -4 }, { -4362, 10, -4 }, { -11822, 10, -4 }, { 1602, 10, -4 }, { 13452, 10, -4 }, { -6952, 10, -4 }, { 10742, 10, -4 }, { 56, 10, -3 }, { 3976, 10, -4 }, { -8079, 10, -4 }, { -3329, 10, -4 }, { -15384, 10, -4 }, { -13009, 10, -4 }, { -18222, 10, -4 }, { 3832, 10, -4 }, { -4373, 10, -4 }, { -26587, 10, -4 }, { -18333, 10, -4 }, { -13649, 10, -4 }, { 1224, 10, -3 }, { 16585, 10, -4 }, { -15162, 10, -4 }, { 6335, 10, -4 }, { 10835, 10, -4 }, { -19843, 10, -4 }, { 21452, 10, -4 }, { -14863, 10, -4 }, { 16583, 10, -4 }, { -1545, 10, -4 }, { 11449, 10, -4 }, { -10427, 10, -4 }, { -1486, 10, -4 }, { -22958, 10, -4 }, { -18707, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86998, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55928, 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 17766848595323553192", "10305334 12 17897701358296661674", "10930396 42 18192407716624364466", "11370993 70 18338512070535146945", "11578080 2 18115037414837646486", "11621639 179 17538840288060466245", "12107183 9 18188188993033875992", "12788726 201 16966050714016752770", "13140716 1 18339095864133648106", "13540713 4 18264221346932834315", "13583140 156 17558272287347931232", "14068700 675 17914609458396634240", "14955137 171 17550994353152481283", "15238133 3 15864063256838478821", "15439362 3 18410855451596873204", "15775530 1 18264505037933457858", "17492 54 18190757335799713422", "20642791 105 17975966880541252177", "20642791 239 18046660913137061310", "20771845 165 18261111902274730428", "20775438 99 18269816744580094911", "22121540 332 17387395857824128693", "22182313 1 18262813976502393371", "22393880 68 18337665309801805903", "23559900 14 18342740719488737480", "24771293 8 18129092334826534746", "266924 87 18052254287074217191", "283562 15 17398963673848004762", "3298306 158 18127980917475625716", "3380486 145 17688325890141943363", "350125 39 18191895425293097843", "4017518 198 18201434827294351902", "4409770 3 17831855021228853635", "460360 51 18187654664351643714", "474 4 18335692841681399561", "5171179 24 18194673774737759820", "5265222 85 17691700291891856164", "532947 4 18411704292095763620", "9981440 41 18264765635574582097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 1094, 10, -2 }, { 535, 10, -2 }, { 143, 10, -2 }, { 1063, 10, -2 }, { 186, 10, -2 }, { -2, 10, -1 }, { -682, 10, -2 }, { -355, 10, -2 }, { -62, 10, -1 }, { 26, 10, -2 }, { -13, 10, -2 }, { 2, 10, -2 }, { 205, 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 { 1320947, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3136, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 31, 22, 10, 30, 37, 13, 50, 25, 34, 51, 40, 24, 38, 43, 7, 27, 21, 4, 26, 35, 6, 29, 2, 42, 45, 15, 36, 48, 18, 5, 49, 28, 32, 33, 14, 9, 44, 46, 11, 47, 3, 16, 41, 12, 39, 8, 20, 17, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 -0.09", "11 -0.05", "12 -0.07", "13 -0.24", "14 0.05", "15 -0.15", "16 0.57", "17 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.58", "30 -0.15", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.37", "37 0.27", "38 0.15", "39 0.15", "4 0.03", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.88", "50 0.15", "51 0.15", "6 0.05", "7 -0.2", "8 -0.2", "9 0.72" } }, { 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 { 66, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 4 10 11 12 13 rings", "6 14 15 17 18 19 20 rings", "6 18 19 22 23 24 25 rings", "6 21 26 27 28 29 30 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 21 } } }