PC-Compounds ::= { { id { id cid 44129622 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 13, 14, 12, 35, 12, 9, 10, 11, 17, 21, 40, 7, 8, 12, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 13, 31, 32, 33, 34, 16, 18, 16, 17, 20, 36, 19, 19, 37, 38, 21, 39, 41 }, 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, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -13688, 10, -4 }, { 72563, 10, -4 }, { 59278, 10, -4 }, { 21494, 10, -4 }, { -62076, 10, -4 }, { 49887, 10, -4 }, { 39411, 10, -4 }, { 43443, 10, -4 }, { 27415, 10, -4 }, { 31305, 10, -4 }, { 9726, 10, -4 }, { 60758, 10, -4 }, { -2489, 10, -4 }, { -25982, 10, -4 }, { -40938, 10, -4 }, { -28273, 10, -4 }, { -50833, 10, -4 }, { -36045, 10, -4 }, { -48685, 10, -4 }, { -46636, 10, -4 }, { -59638, 10, -4 }, { 54266, 10, -4 }, { 35882, 10, -4 }, { 43869, 10, -4 }, { 50754, 10, -4 }, { 40371, 10, -4 }, { 30578, 10, -4 }, { 20132, 10, -4 }, { 26763, 10, -4 }, { 34575, 10, -4 }, { 11336, 10, -4 }, { 7378, 10, -4 }, { -4004, 10, -4 }, { -1081, 10, -4 }, { 7982, 10, -3 }, { -20732, 10, -4 }, { -34106, 10, -4 }, { -56513, 10, -4 }, { -41759, 10, -4 }, { -70857, 10, -4 }, { -6736, 10, -3 } }, y { { -15152, 10, -4 }, { 3607, 10, -4 }, { 22081, 10, -4 }, { -6616, 10, -4 }, { 7841, 10, -4 }, { 122, 10, -4 }, { 6454, 10, -4 }, { -4547, 10, -4 }, { -2834, 10, -4 }, { -13458, 10, -4 }, { -15059, 10, -4 }, { 9967, 10, -4 }, { -6572, 10, -4 }, { -9979, 10, -4 }, { 8992, 10, -4 }, { 3751, 10, -4 }, { 279, 10, -4 }, { -18437, 10, -4 }, { -13467, 10, -4 }, { 22029, 10, -4 }, { 20997, 10, -4 }, { -845, 10, -3 }, { 1598, 10, -3 }, { 8818, 10, -4 }, { -10052, 10, -4 }, { 4114, 10, -4 }, { -11728, 10, -4 }, { 248, 10, -3 }, { -15943, 10, -4 }, { -22881, 10, -4 }, { -22689, 10, -4 }, { -20693, 10, -4 }, { 395, 10, -4 }, { -875, 10, -4 }, { 9894, 10, -4 }, { 1055, 10, -3 }, { -29084, 10, -4 }, { -20059, 10, -4 }, { 31186, 10, -4 }, { 42, 10, -2 }, { 28446, 10, -4 } }, z { { 6354, 10, -4 }, { -3761, 10, -4 }, { -2417, 10, -4 }, { -583, 10, -4 }, { -5649, 10, -4 }, { 1233, 10, -4 }, { 10369, 10, -4 }, { -11808, 10, -4 }, { 12323, 10, -4 }, { -9119, 10, -4 }, { 1465, 10, -4 }, { -1783, 10, -4 }, { 4615, 10, -4 }, { 3198, 10, -4 }, { 1389, 10, -4 }, { 4654, 10, -4 }, { -3217, 10, -4 }, { -1422, 10, -4 }, { -4726, 10, -4 }, { 1632, 10, -4 }, { -2748, 10, -4 }, { 6517, 10, -4 }, { 6193, 10, -4 }, { 2011, 10, -3 }, { -17855, 10, -4 }, { -17826, 10, -4 }, { 17935, 10, -4 }, { 18542, 10, -4 }, { -18789, 10, -4 }, { -4526, 10, -4 }, { 9196, 10, -4 }, { -7675, 10, -4 }, { -3743, 10, -4 }, { 13861, 10, -4 }, { -5768, 10, -4 }, { 8484, 10, -4 }, { -2502, 10, -4 }, { -8323, 10, -4 }, { 4681, 10, -4 }, { -908, 10, -3 }, { -4056, 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 "02A15D5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387536, 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 { 50893, 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 { "10087517 78 18261108565258883181", "10411042 1 17905046208020019499", "10595046 47 18410851053951236667", "10730089 173 18411699876732272249", "10763959 59 18341895229739376232", "11089746 13 18113899390301234988", "11719270 70 17775001251021737102", "117890 112 18333450950072195654", "12236239 1 17894625954863250050", "12403259 415 17988637549086079003", "12596602 18 17240199928588365001", "12616971 3 14418140642434891538", "13073987 5 18186240628027127347", "13167372 99 18334293163347449224", "13288520 33 10447927270184446747", "13631057 29 17386852888797702483", "13668630 136 14333406765886581381", "13685833 64 9079115562078056822", "14251764 30 9223232936013022998", "14251764 75 17764876788944797393", "14528608 73 18272366481694460738", "14556957 393 16200165316906880768", "14933364 13 18411703187893432146", "15183329 4 17988645164168368826", "15188451 53 8646480804901976249", "15348495 7 12396310273946217629", "15475509 35 9943538354436940796", "15716309 27 9079112263084354467", "15778101 99 18409169904961611659", "15961568 22 18408042892373968260", "17780758 139 10881395435678608711", "18222031 100 13398626134837098826", "18335252 98 18411705405088983459", "18608769 82 18337678628538231995", "19427546 20 18409161143924965575", "20281389 69 18040714732172556845", "20567600 247 12175632754587635588", "21033648 29 18200584904051486330", "21150785 3 17704349983424992687", "22061861 79 16845294925419034934", "221357 26 17346877832069865680", "22289505 5 18131351904246724536", "23081809 10 18187074066335788586", "23559900 14 18131625703763573121", "2767999 5 17967250896863842716", "2838139 119 18410572916110945364", "2916195 48 18335140911917584714", "29717793 49 13830135001049316154", "300161 21 18040432179164479027", "312425 54 11242241918967251437", "3472631 163 18334859432914802246", "34797466 226 17917438643564445431", "3545911 37 18273496775653553739", "4073 2 18187088373030419074", "441001 317 18408604773048850347", "465052 167 10953733409887673184", "5104073 3 17748828492611855227", "5283173 99 18271525312587104745", "542803 24 18333166171880765994", "543368 44 18335419050553941397", "59682541 52 17345759573094283638", "6327066 14 18263918844624378637", "7062679 6 18333733511327635037", "999808 66 12175616330722347189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 1903, 10, -2 }, { 205, 10, -2 }, { 93, 10, -2 }, { 1004, 10, -2 }, { 56, 10, -2 }, { 4, 10, -2 }, { 989, 10, -2 }, { -369, 10, -2 }, { -183, 10, -2 }, { -14, 10, -2 }, { 67, 10, -2 }, { -8, 10, -2 }, { 24, 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 { 863224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2255, 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, 47, 70, 30, 168, 27, 173, 156, 40, 167, 95, 10, 6, 159, 177, 137, 57, 58, 179, 129, 73, 32, 182, 38, 175, 75, 141, 52, 125, 184, 14, 41, 106, 81, 160, 93, 110, 183, 15, 16, 128, 50, 107, 147, 5, 34, 174, 105, 158, 144, 29, 133, 2, 132, 18, 166, 9, 148, 186, 17, 68, 28, 187, 13, 8, 37, 56, 153, 150, 21, 164, 120, 109, 79, 61, 86, 49, 25, 127, 126, 108, 134, 77, 114, 171, 20, 185, 118, 76, 51, 170, 117, 138, 33, 98, 71, 115, 169, 100, 67, 180, 72, 154, 80, 188, 103, 143, 4, 31, 88, 64, 89, 122, 113, 139, 84, 116, 165, 74, 19, 59, 91, 119, 135, 157, 142, 85, 69, 124, 104, 26, 112, 94, 111, 60, 53, 123, 92, 23, 12, 66, 82, 163, 54, 96, 7, 176, 35, 102, 136, 63, 145, 42, 172, 48, 44, 140, 161, 178, 22, 152, 149, 3, 130, 99, 131, 45, 146, 121, 101, 55, 181, 46, 162, 24, 36, 83, 78, 155, 87, 39, 151, 43, 65, 62, 97, 11, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.27", "11 0.27", "12 0.66", "13 0.28", "14 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.3", "3 -0.57", "35 0.5", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.27", "41 0.15", "5 0.03", "6 0.06", "9 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "3 2 3 12 anion", "5 5 15 17 20 21 rings", "6 14 15 16 17 18 19 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }