PC-Compounds ::= { { id { id cid 2041056 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 19, 14, 39, 18, 21, 24, 6, 7, 11, 8, 25, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 35, 36, 13, 14, 15, 16, 17, 18, 17, 37, 38, 19, 20, 21, 40, 22, 23, 41, 24, 42, 43 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 19, ltop 1, lbottom 18, right 20, rtop 21, rbottom 40, parity same, type planar } }, 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 }, conformers { { x { { -1467, 10, -4 }, { 44091, 10, -4 }, { 4491, 10, -4 }, { -27825, 10, -4 }, { 535, 10, -3 }, { 9635, 10, -4 }, { 326, 10, -4 }, { -1894, 10, -4 }, { -11506, 10, -4 }, { -7861, 10, -4 }, { 16348, 10, -4 }, { 2119, 10, -3 }, { 1225, 10, -3 }, { 3478, 10, -3 }, { 16706, 10, -4 }, { 39208, 10, -4 }, { 30089, 10, -4 }, { 4907, 10, -4 }, { -6252, 10, -4 }, { -19164, 10, -4 }, { -30019, 10, -4 }, { -43311, 10, -4 }, { -49965, 10, -4 }, { -40107, 10, -4 }, { 13087, 10, -4 }, { 17984, 10, -4 }, { 8261, 10, -4 }, { -3058, 10, -4 }, { -9691, 10, -4 }, { 1656, 10, -4 }, { -1478, 10, -3 }, { -19978, 10, -4 }, { -592, 10, -4 }, { -16731, 10, -4 }, { 12987, 10, -4 }, { 24513, 10, -4 }, { 49848, 10, -4 }, { 33464, 10, -4 }, { 52976, 10, -4 }, { -21835, 10, -4 }, { -47839, 10, -4 }, { -60612, 10, -4 }, { -40176, 10, -4 } }, y { { 6713, 10, -4 }, { -885, 10, -3 }, { 39271, 10, -4 }, { 871, 10, -4 }, { -20715, 10, -4 }, { -22635, 10, -4 }, { -33254, 10, -4 }, { -27718, 10, -4 }, { -38686, 10, -4 }, { -40547, 10, -4 }, { -15409, 10, -4 }, { -2127, 10, -4 }, { 7615, 10, -4 }, { 521, 10, -4 }, { 1992, 10, -3 }, { 12994, 10, -4 }, { 22926, 10, -4 }, { 27977, 10, -4 }, { 18926, 10, -4 }, { 22119, 10, -4 }, { 13427, 10, -4 }, { 16395, 10, -4 }, { 4709, 10, -4 }, { -4443, 10, -4 }, { -13334, 10, -4 }, { -29755, 10, -4 }, { -40831, 10, -4 }, { -31497, 10, -4 }, { -20017, 10, -4 }, { -2951, 10, -3 }, { -48246, 10, -4 }, { -31759, 10, -4 }, { -48705, 10, -4 }, { -43434, 10, -4 }, { -138, 10, -2 }, { -22723, 10, -4 }, { 15026, 10, -4 }, { 32519, 10, -4 }, { -5215, 10, -4 }, { 31991, 10, -4 }, { 25697, 10, -4 }, { 3149, 10, -4 }, { -14621, 10, -4 } }, z { { -308, 10, -3 }, { -8242, 10, -4 }, { 9502, 10, -4 }, { -5404, 10, -4 }, { -3192, 10, -4 }, { 10734, 10, -4 }, { -8982, 10, -4 }, { 19405, 10, -4 }, { -956, 10, -4 }, { 13729, 10, -4 }, { -11245, 10, -4 }, { -6067, 10, -4 }, { -249, 10, -3 }, { -4813, 10, -4 }, { 2304, 10, -4 }, { 47, 10, -4 }, { 3695, 10, -4 }, { 5185, 10, -4 }, { 1514, 10, -4 }, { 2505, 10, -4 }, { -1023, 10, -4 }, { -476, 10, -4 }, { -4887, 10, -4 }, { -7763, 10, -4 }, { 15361, 10, -4 }, { 11264, 10, -4 }, { -9406, 10, -4 }, { -19266, 10, -4 }, { 20026, 10, -4 }, { 29616, 10, -4 }, { -5194, 10, -4 }, { -1764, 10, -4 }, { 14692, 10, -4 }, { 19471, 10, -4 }, { -21574, 10, -4 }, { -11689, 10, -4 }, { 1015, 10, -4 }, { 7432, 10, -4 }, { -6685, 10, -4 }, { 621, 10, -3 }, { 2664, 10, -4 }, { -5848, 10, -4 }, { -11382, 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 "001F24E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474117, 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 { 45782, 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 { "10119406 146 18194420900940232454", "10688039 33 17322390858101196187", "108634 29 18267309905112470998", "10906281 52 18199767949959604012", "10967382 1 18342174483700965196", "1100329 8 18336254691980904986", "11387372 6 18044907166606013210", "11578080 2 16484432091174157010", "12156800 1 17765678658641745547", "12293681 25 17914087285422410494", "12553582 1 17186442339731831743", "13004483 165 16024777449625091531", "13140716 1 18267869384621423809", "13402501 40 18191314969205952243", "138480 1 17762617292079478439", "14178342 30 17837199377873768520", "14787075 74 18413389834805193420", "15183329 4 18057301927016630125", "16110190 28 12710141168588343179", "17134984 74 18194934493155063223", "17909252 39 17486222110803095542", "19591789 44 18412543189091690948", "20028762 73 18129654201942496998", "20567600 347 18187365394130779131", "20905425 154 17910674267763248644", "21197605 99 17908993450257433543", "21421861 104 17832995944588419617", "22182313 1 17840887470844273820", "22393880 68 18338790114159750285", "23558518 356 17759509358901234885", "23559900 14 17765988398682146732", "238 59 18335709295405562339", "2748010 2 17405424893719694012", "283562 15 18197221352170216984", "2871803 45 18339920424760966589", "3383291 50 18265613174831900306", "34934 24 18200026219048588525", "4409770 3 17904527061904741910", "5171179 24 17409929563094614808", "5283268 108 17397556775494435187", "563151 40 17480903777465240196", "7097593 13 17329715314479861961", "81228 2 17467061277910101371", "9709674 26 18125439958471837677", "9981440 41 16836253886144109585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 696, 10, -2 }, { 526, 10, -2 }, { 115, 10, -2 }, { 406, 10, -2 }, { 381, 10, -2 }, { 32, 10, -2 }, { -374, 10, -2 }, { -2, 10, 0 }, { 6, 10, -1 }, { 191, 10, -2 }, { -8, 10, -2 }, { 93, 10, -2 }, { 63, 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 { 1027191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2516, 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, 14, 15, 2, 13, 16, 4, 12, 3, 11, 7, 8, 5, 6, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.16", "11 0.41", "12 -0.14", "13 0.08", "14 0.08", "15 0.09", "16 -0.15", "17 -0.15", "18 0.47", "19 0.09", "2 -0.53", "20 -0.11", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.57", "37 0.15", "38 0.15", "39 0.45", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.81", "6 0.27", "7 0.27" } }, { 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 { 44, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 1 13 15 18 19 rings", "5 4 21 22 23 24 rings", "6 12 13 14 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }