PC-Compound ::= { id { id cid 60191440 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 18, 33, 36, 8, 10, 14, 11, 15, 18, 18, 29, 60, 9, 11, 37, 10, 12, 38, 13, 39, 40, 41, 16, 17, 42, 43, 15, 44, 45, 19, 46, 20, 47, 22, 49, 22, 50, 23, 24, 27, 51, 28, 26, 52, 53, 25, 54, 55, 26, 56, 57, 58, 59, 30, 61, 62, 30, 31, 32, 33, 63, 34, 64, 35, 35, 65, 66, 67, 68, 69 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 39, parity clockwise, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -5149, 10, -4 }, { 1382, 10, -3 }, { 30784, 10, -4 }, { 84187, 10, -4 }, { 9343, 10, -4 }, { 22385, 10, -4 }, { 42698, 10, -4 }, { 9201, 10, -4 }, { -4594, 10, -4 }, { -981, 10, -4 }, { 10092, 10, -4 }, { -1713, 10, -3 }, { 518, 10, -3 }, { 14961, 10, -4 }, { 2341, 10, -3 }, { -22353, 10, -4 }, { -23268, 10, -4 }, { 32032, 10, -4 }, { -33714, 10, -4 }, { -34629, 10, -4 }, { -77942, 10, -4 }, { -39853, 10, -4 }, { -90062, 10, -4 }, { -67681, 10, -4 }, { -75807, 10, -4 }, { -90236, 10, -4 }, { -73218, 10, -4 }, { -51488, 10, -4 }, { 5385, 10, -3 }, { -61268, 10, -4 }, { 63647, 10, -4 }, { 55021, 10, -4 }, { 74617, 10, -4 }, { 6599, 10, -3 }, { 75789, 10, -4 }, { 82366, 10, -4 }, { 1701, 10, -3 }, { -4817, 10, -4 }, { -8431, 10, -4 }, { 10326, 10, -4 }, { 1927, 10, -4 }, { 10226, 10, -4 }, { 12412, 10, -4 }, { 20443, 10, -4 }, { 3376, 10, -3 }, { -17731, 10, -4 }, { -19264, 10, -4 }, { -917, 10, -4 }, { -37637, 10, -4 }, { -39296, 10, -4 }, { -80391, 10, -4 }, { -88821, 10, -4 }, { -9935, 10, -3 }, { -5954, 10, -3 }, { -6324, 10, -3 }, { -71941, 10, -4 }, { -75313, 10, -4 }, { -96707, 10, -4 }, { -94111, 10, -4 }, { 42617, 10, -4 }, { -71005, 10, -4 }, { -81233, 10, -4 }, { 62245, 10, -4 }, { 4794, 10, -3 }, { 6692, 10, -3 }, { 84313, 10, -4 }, { 73357, 10, -4 }, { 82521, 10, -4 }, { 90894, 10, -4 } }, y { { -61107, 10, -4 }, { -23843, 10, -4 }, { 5302, 10, -4 }, { 28768, 10, -4 }, { -27623, 10, -4 }, { -5286, 10, -4 }, { 6686, 10, -4 }, { -24227, 10, -4 }, { -31151, 10, -4 }, { -37679, 10, -4 }, { -9197, 10, -4 }, { -22283, 10, -4 }, { -51464, 10, -4 }, { -20798, 10, -4 }, { -8931, 10, -4 }, { -1637, 10, -3 }, { -20149, 10, -4 }, { 2487, 10, -4 }, { -8322, 10, -4 }, { -12102, 10, -4 }, { 21781, 10, -4 }, { -6188, 10, -4 }, { 31034, 10, -4 }, { 30196, 10, -4 }, { 37053, 10, -4 }, { 37484, 10, -4 }, { 17482, 10, -4 }, { 2061, 10, -4 }, { 14522, 10, -4 }, { 9001, 10, -4 }, { 17825, 10, -4 }, { 18941, 10, -4 }, { 25547, 10, -4 }, { 26664, 10, -4 }, { 29969, 10, -4 }, { 23921, 10, -4 }, { -29573, 10, -4 }, { -38776, 10, -4 }, { -36859, 10, -4 }, { -6234, 10, -4 }, { -3761, 10, -4 }, { -53539, 10, -4 }, { -52773, 10, -4 }, { -145, 10, -4 }, { -11565, 10, -4 }, { -17584, 10, -4 }, { -24689, 10, -4 }, { -69862, 10, -4 }, { -3731, 10, -4 }, { -10527, 10, -4 }, { 1292, 10, -3 }, { 38773, 10, -4 }, { 25652, 10, -4 }, { 24219, 10, -4 }, { 37776, 10, -4 }, { 4707, 10, -3 }, { 31293, 10, -4 }, { 31796, 10, -4 }, { 47714, 10, -4 }, { 4347, 10, -4 }, { 26244, 10, -4 }, { 11983, 10, -4 }, { 14129, 10, -4 }, { 16845, 10, -4 }, { 3011, 10, -3 }, { 35986, 10, -4 }, { 28106, 10, -4 }, { 12974, 10, -4 }, { 27422, 10, -4 } }, z { { 5148, 10, -4 }, { 29989, 10, -4 }, { -19414, 10, -4 }, { 11298, 10, -4 }, { 7774, 10, -4 }, { -58, 10, -3 }, { 513, 10, -4 }, { -6314, 10, -4 }, { -6631, 10, -4 }, { 6864, 10, -4 }, { -7635, 10, -4 }, { -7563, 10, -4 }, { 6757, 10, -4 }, { 1814, 10, -3 }, { 13701, 10, -4 }, { 3939, 10, -4 }, { -19906, 10, -4 }, { -7475, 10, -4 }, { 31, 10, -2 }, { -20745, 10, -4 }, { 2092, 10, -4 }, { -9242, 10, -4 }, { 1678, 10, -4 }, { 9615, 10, -4 }, { 20556, 10, -4 }, { 15497, 10, -4 }, { -11685, 10, -4 }, { -10104, 10, -4 }, { -3375, 10, -4 }, { -10809, 10, -4 }, { 5986, 10, -4 }, { -16554, 10, -4 }, { 217, 10, -3 }, { -2037, 10, -3 }, { -11008, 10, -4 }, { 24594, 10, -4 }, { -11876, 10, -4 }, { -14587, 10, -4 }, { 14843, 10, -4 }, { -1816, 10, -3 }, { -2785, 10, -4 }, { 16256, 10, -4 }, { -1366, 10, -4 }, { 19522, 10, -4 }, { 16077, 10, -4 }, { 13678, 10, -4 }, { -28931, 10, -4 }, { 523, 10, -3 }, { 12145, 10, -4 }, { -3044, 10, -3 }, { 8122, 10, -4 }, { -5997, 10, -4 }, { -45, 10, -3 }, { 13835, 10, -4 }, { 3042, 10, -4 }, { 22689, 10, -4 }, { 29868, 10, -4 }, { 22275, 10, -4 }, { 15079, 10, -4 }, { 10372, 10, -4 }, { -179, 10, -2 }, { -16758, 10, -4 }, { 16093, 10, -4 }, { -24432, 10, -4 }, { -30629, 10, -4 }, { -14041, 10, -4 }, { 29209, 10, -4 }, { 24947, 10, -4 }, { 30502, 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 "039672D000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1079937, 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 { 56129, 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 { "10055352 69 18131354138141590521", "10280341 67 18201147815002932049", "10533779 1 18339067234072225925", "10920273 25 18410022034989856221", "11135609 149 10015000000087641683", "11181472 205 18336263544800461316", "11475781 23 18202004382786220196", "11973864 47 18272929449956724225", "1200032 147 18408605842411070881", "12013929 29 18045507671511682852", "12047536 79 17460027376327609853", "12061779 8 18130225940179798701", "14040222 383 18337106890648920137", "14359421 15 11815901124481944293", "15131766 46 18340196394454747765", "15357212 105 18341614772786102207", "15439362 3 18411981352131795102", "15685185 35 18412831309058821097", "15803439 3 16773800315710494911", "17899979 129 18338522936907699287", "19304671 126 18059585632791306045", "19309040 13 18411981330788600063", "19438510 23 18407761439124586867", "20691028 202 18336828718291252220", "21033648 29 18187654621328573030", "21223535 225 18201432640111895868", "21756936 100 18264199395302529230", "23522609 53 17844248420714502145", "25025965 108 11455077687781824260", "2835820 40 18126009257211063577", "32027 91 10591459730177669269", "393628 194 18337954592766180949", "406291 66 8646766686442059117", "4112364 45 18261109613119743723", "44880568 143 17915741084112593428", "4516262 110 18337382752730902189", "474113 269 8214136327786905561", "4756326 101 16773216501839742056", "50009960 94 13407373914600310545", "5718773 13 8934998162104918101", "57634706 229 18261399999937601455", "5937810 71 17418100914759084009", "5951187 136 16629375001490265083", "6698420 124 18408887351974944502", "9896288 288 17970632006884512331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70244, 10, -2 }, { 2749, 10, -2 }, { 681, 10, -2 }, { 219, 10, -2 }, { 1182, 10, -2 }, { 608, 10, -2 }, { 54, 10, -2 }, { -5747, 10, -2 }, { 503, 10, -2 }, { 223, 10, -2 }, { 288, 10, -2 }, { -125, 10, -2 }, { -47, 10, -2 }, { -435, 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 { 1505688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 65, 84, 35, 91, 88, 56, 73, 32, 82, 99, 26, 76, 92, 54, 63, 9, 50, 83, 96, 10, 77, 79, 19, 61, 8, 100, 20, 36, 18, 67, 44, 52, 34, 93, 53, 47, 23, 89, 28, 55, 85, 43, 16, 22, 24, 12, 33, 62, 57, 46, 45, 40, 70, 86, 13, 98, 59, 41, 30, 66, 87, 80, 81, 27, 14, 64, 15, 49, 71, 25, 75, 31, 60, 51, 90, 4, 58, 72, 68, 48, 3, 39, 38, 37, 97, 6, 7, 69, 42, 94, 74, 11, 95, 78, 29, 17, 21, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.07", "27 0.2", "28 -0.07", "29 0.12", "3 -0.57", "30 -0.2", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.51", "50 0.15", "6 -0.66", "60 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.55", "8 0.22", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 21 23 24 25 26 rings", "6 12 16 17 19 20 22 rings", "6 29 31 32 33 34 35 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }