PC-Compounds ::= { { id { id cid 49838870 }, 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 { s, f, f, f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 15, 17, 34, 34, 34, 14, 27, 14, 15, 40, 15, 16, 17, 18, 27, 28, 47, 12, 13, 14, 35, 13, 36, 37, 38, 39, 17, 19, 20, 21, 21, 41, 22, 24, 42, 23, 43, 25, 27, 26, 44, 26, 45, 46, 30, 31, 30, 32, 34, 48, 33, 49, 33, 50, 51 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 { { 32962, 10, -4 }, { -59794, 10, -4 }, { -39838, 10, -4 }, { -43522, 10, -4 }, { 74134, 10, -4 }, { -47212, 10, -4 }, { 56538, 10, -4 }, { 47963, 10, -4 }, { 1521, 10, -3 }, { -35421, 10, -4 }, { 76782, 10, -4 }, { 90721, 10, -4 }, { 79579, 10, -4 }, { 69107, 10, -4 }, { 47229, 10, -4 }, { 36432, 10, -4 }, { 27168, 10, -4 }, { 12528, 10, -4 }, { 33078, 10, -4 }, { -272, 10, -4 }, { 20815, 10, -4 }, { -1202, 10, -3 }, { -24369, 10, -4 }, { -872, 10, -4 }, { -24969, 10, -4 }, { -1322, 10, -3 }, { -36621, 10, -4 }, { -45551, 10, -4 }, { -52337, 10, -4 }, { -42356, 10, -4 }, { -58728, 10, -4 }, { -65514, 10, -4 }, { -6871, 10, -3 }, { -48921, 10, -4 }, { 74959, 10, -4 }, { 94798, 10, -4 }, { 98025, 10, -4 }, { 79383, 10, -4 }, { 763, 10, -2 }, { 53827, 10, -4 }, { 39828, 10, -4 }, { 17992, 10, -4 }, { -11262, 10, -4 }, { 8166, 10, -4 }, { -34477, 10, -4 }, { -13686, 10, -4 }, { -2633, 10, -3 }, { -32094, 10, -4 }, { -61984, 10, -4 }, { -73435, 10, -4 }, { -78974, 10, -4 } }, y { { 6654, 10, -4 }, { 4822, 10, -3 }, { 4428, 10, -3 }, { 43652, 10, -4 }, { 9567, 10, -4 }, { -27443, 10, -4 }, { 15229, 10, -4 }, { -495, 10, -3 }, { -13034, 10, -4 }, { -7325, 10, -4 }, { 28906, 10, -4 }, { 27128, 10, -4 }, { 3079, 10, -3 }, { 16856, 10, -4 }, { 5351, 10, -4 }, { -12528, 10, -4 }, { -7645, 10, -4 }, { -24356, 10, -4 }, { -24341, 10, -4 }, { -30294, 10, -4 }, { -30316, 10, -4 }, { -23071, 10, -4 }, { -28807, 10, -4 }, { -43255, 10, -4 }, { -41768, 10, -4 }, { -48992, 10, -4 }, { -2128, 10, -3 }, { 2469, 10, -4 }, { 25652, 10, -4 }, { 16013, 10, -4 }, { -1438, 10, -4 }, { 21744, 10, -4 }, { 82, 10, -2 }, { 40132, 10, -4 }, { 37829, 10, -4 }, { 17119, 10, -4 }, { 34767, 10, -4 }, { 40893, 10, -4 }, { 23232, 10, -4 }, { 22272, 10, -4 }, { -28703, 10, -4 }, { -39412, 10, -4 }, { -13174, 10, -4 }, { -49038, 10, -4 }, { -46413, 10, -4 }, { -59075, 10, -4 }, { -3356, 10, -4 }, { 19103, 10, -4 }, { -11706, 10, -4 }, { 29091, 10, -4 }, { 5169, 10, -4 } }, z { { -9581, 10, -4 }, { 1557, 10, -4 }, { 924, 10, -3 }, { -12122, 10, -4 }, { 12694, 10, -4 }, { 1606, 10, -4 }, { -1995, 10, -4 }, { 8018, 10, -4 }, { -5379, 10, -4 }, { -1017, 10, -4 }, { -217, 10, -4 }, { -5479, 10, -4 }, { -14839, 10, -4 }, { 4252, 10, -4 }, { -129, 10, -4 }, { 684, 10, -3 }, { -2314, 10, -4 }, { 1508, 10, -4 }, { 13691, 10, -4 }, { -1642, 10, -4 }, { 10892, 10, -4 }, { 452, 10, -4 }, { -2577, 10, -4 }, { -6765, 10, -4 }, { -77, 10, -2 }, { -9791, 10, -4 }, { -401, 10, -4 }, { 442, 10, -4 }, { 932, 10, -4 }, { -506, 10, -4 }, { 2828, 10, -4 }, { 3318, 10, -4 }, { 4263, 10, -4 }, { -79, 10, -4 }, { 5687, 10, -4 }, { -6209, 10, -4 }, { -3105, 10, -4 }, { -18742, 10, -4 }, { -21871, 10, -4 }, { -8814, 10, -4 }, { 20982, 10, -4 }, { 1611, 10, -3 }, { 4885, 10, -4 }, { -8532, 10, -4 }, { -10183, 10, -4 }, { -13804, 10, -4 }, { -3214, 10, -4 }, { -2363, 10, -4 }, { 369, 10, -3 }, { 4468, 10, -4 }, { 612, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F87B1600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913546, 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 { 45763, 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 { "10917259 128 18340755049477673248", "10917259 69 18410577272083567780", "10939801 23 18408041814215506457", "10951579 204 18267042677386404700", "10985338 8 18343293765670366378", "11408170 253 18268441303015860784", "12107183 9 18191574255833596466", "12888983 3 17700964707926663280", "12895837 130 18336829809170500314", "13347071 3 18268713981830801952", "13726171 33 18340494387352991665", "13782708 43 11891318877803938846", "14919807 6 18270417061708288308", "15152005 290 18411982468331992679", "15198563 99 17913756491605609735", "15289351 153 18337944680466087370", "15320467 1 18411699877028217041", "15400415 2 18268707221283174929", "15419008 91 17344906546399809640", "15439362 3 18413112745476077246", "155225 5 18412826897478184945", "155225 6 18339364037776075217", "15803439 3 16558750134995193494", "16126227 98 18411983580628093953", "16728433 281 18270418147882066644", "16988056 13 17405429901757375055", "16990350 14 18338234847834411618", "16992727 255 18339365266521707448", "19053607 189 18268697321525567273", "19302320 297 17977665312563308939", "19304671 126 17488189184091253053", "19309040 13 17986669269433992885", "21133410 127 18263082132685507237", "21792964 463 17968669323632574876", "22033318 11 17967243188347586672", "23191077 185 18410564080963154914", "23516275 100 18263642871248261885", "23522609 53 17751084811775335180", "23559900 14 17405144029446205255", "23569914 152 10492963795161266334", "23569943 247 8646473134771640693", "3388396 114 17189244432019217221", "3918712 181 18339075983173392973", "437795 171 18044932368483147157", "44249763 50 17631434813019529154", "44802255 64 17631178661476490878", "44880568 143 18053954124404797244", "5219985 13 18343015567305199215", "5265222 85 18413109455197903049", "5776283 40 18342174509565961993", "6058803 2 18264464283395741282", "6201320 215 18341893047911307616", "636775 72 18123467452599014080", "6475588 51 18122620819628683700", "7808743 9 18412822512564872387", "7970288 3 9547767545547056771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65007, 10, -2 }, { 2347, 10, -2 }, { 753, 10, -2 }, { 101, 10, -2 }, { 3379, 10, -2 }, { 138, 10, -2 }, { 0, 10, 0 }, { 3569, 10, -2 }, { 11, 10, -2 }, { -92, 10, -1 }, { -13, 10, -1 }, { 109, 10, -2 }, { -11, 10, -2 }, { -259, 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 { 1426517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 110, 54, 88, 76, 31, 30, 17, 46, 79, 53, 56, 28, 73, 74, 97, 92, 47, 99, 40, 36, 37, 21, 109, 103, 111, 63, 69, 45, 41, 32, 29, 49, 100, 98, 48, 75, 35, 15, 24, 59, 106, 65, 64, 95, 60, 85, 18, 81, 50, 61, 67, 38, 39, 57, 70, 12, 34, 108, 14, 96, 78, 68, 16, 112, 66, 101, 52, 102, 1, 80, 10, 51, 44, 104, 71, 58, 83, 55, 89, 19, 62, 91, 27, 77, 22, 13, 25, 20, 93, 107, 90, 105, 42, 94, 9, 3, 11, 87, 84, 82, 26, 6, 43, 5, 7, 33, 4, 86, 72, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.08", "10 -0.55", "11 -0.1", "12 -0.2", "13 -0.2", "14 0.63", "15 0.44", "16 0.23", "17 0.3", "18 0.31", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 0.12", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.34", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.57" } }, { 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 { 86, 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 { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "5 1 8 15 16 17 rings", "6 20 22 23 24 25 26 rings", "6 28 29 30 31 32 33 rings", "6 9 16 17 18 19 21 rings" } } }, count { heavy-atom 34, 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 6 } } }