PC-Compound ::= { id { id cid 4810661 }, 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 }, element { cl, o, 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, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 16, 12, 12, 13, 33, 6, 7, 9, 20, 7, 8, 10, 21, 8, 11, 22, 23, 24, 25, 26, 10, 27, 28, 29, 30, 12, 31, 32, 14, 15, 16, 17, 18, 34, 19, 35, 36, 37, 19, 38, 39 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 5, above 7, top 8, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 22, parity any, 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 }, conformers { { x { { -58411, 10, -4 }, { 3673, 10, -4 }, { -9471, 10, -4 }, { 39819, 10, -4 }, { 43361, 10, -4 }, { 27611, 10, -4 }, { 42301, 10, -4 }, { 29869, 10, -4 }, { 52299, 10, -4 }, { 54565, 10, -4 }, { 14308, 10, -4 }, { 2393, 10, -4 }, { -2267, 10, -3 }, { -32642, 10, -4 }, { -253, 10, -2 }, { -45578, 10, -4 }, { -29521, 10, -4 }, { -38233, 10, -4 }, { -48372, 10, -4 }, { 38518, 10, -4 }, { 45268, 10, -4 }, { 27832, 10, -4 }, { 33989, 10, -4 }, { 51564, 10, -4 }, { 30212, 10, -4 }, { 22076, 10, -4 }, { 60923, 10, -4 }, { 50862, 10, -4 }, { 54026, 10, -4 }, { 64426, 10, -4 }, { 13348, 10, -4 }, { 13779, 10, -4 }, { -8502, 10, -4 }, { -17775, 10, -4 }, { -20102, 10, -4 }, { -28735, 10, -4 }, { -36892, 10, -4 }, { -40433, 10, -4 }, { -58402, 10, -4 } }, y { { -14641, 10, -4 }, { 14702, 10, -4 }, { -2906, 10, -4 }, { -6083, 10, -4 }, { -2708, 10, -4 }, { 2463, 10, -4 }, { -14737, 10, -4 }, { 4314, 10, -4 }, { 2943, 10, -4 }, { 5483, 10, -4 }, { -4324, 10, -4 }, { 3807, 10, -4 }, { 1338, 10, -4 }, { -7957, 10, -4 }, { 1495, 10, -3 }, { -3537, 10, -4 }, { -22602, 10, -4 }, { 1937, 10, -3 }, { 10127, 10, -4 }, { -11537, 10, -4 }, { -504, 10, -3 }, { 12213, 10, -4 }, { -21411, 10, -4 }, { -20553, 10, -4 }, { 14892, 10, -4 }, { -559, 10, -4 }, { -2299, 10, -4 }, { 12242, 10, -4 }, { 16125, 10, -4 }, { 1758, 10, -4 }, { -5754, 10, -4 }, { -14226, 10, -4 }, { -12593, 10, -4 }, { 22432, 10, -4 }, { -24711, 10, -4 }, { -26043, 10, -4 }, { -28869, 10, -4 }, { 30006, 10, -4 }, { 13738, 10, -4 } }, z { { -545, 10, -3 }, { -2485, 10, -4 }, { 5821, 10, -4 }, { 8853, 10, -4 }, { -12873, 10, -4 }, { 4681, 10, -4 }, { -3522, 10, -4 }, { -10481, 10, -4 }, { 8735, 10, -4 }, { -6244, 10, -4 }, { 7758, 10, -4 }, { 3003, 10, -4 }, { 2982, 10, -4 }, { 499, 10, -4 }, { 2758, 10, -4 }, { -2279, 10, -4 }, { 803, 10, -4 }, { -2, 10, -3 }, { -2539, 10, -4 }, { 18225, 10, -4 }, { -23367, 10, -4 }, { 9718, 10, -4 }, { -5985, 10, -4 }, { -2922, 10, -4 }, { -1329, 10, -3 }, { -16455, 10, -4 }, { 13011, 10, -4 }, { 14325, 10, -4 }, { -8743, 10, -4 }, { -9237, 10, -4 }, { 18592, 10, -4 }, { 3077, 10, -4 }, { 8752, 10, -4 }, { 501, 10, -3 }, { -439, 10, -3 }, { 11169, 10, -4 }, { -427, 10, -3 }, { -143, 10, -4 }, { -467, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004967A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 660316, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10 15 17774425184421972386", "10366900 7 14476960095268390422", "10595046 47 18407479968311091396", "10912923 1 18186801353081526440", "11089746 13 12973881550210506390", "11287383 113 18060698403320649832", "11315181 36 18114181960072775425", "12107183 9 17613710419117468528", "12236239 1 17894909620241282114", "12516196 113 17917428748028633520", "12616971 3 17167863054286001208", "12916748 109 18334299759741872489", "13073987 5 18341047437000561194", "13167823 11 18334294253725960002", "13288520 33 18343582958633800501", "13760787 5 16805325474673825296", "13955234 65 15554442986645132062", "14251718 22 18342457058173232320", "14386348 63 17489591172853292742", "14528608 73 18261115183971894796", "14573314 32 18131351877796438612", "15183329 4 18333730204640426901", "15788980 27 18333736797056562386", "15961568 22 18263920102765654316", "17834072 33 18334858337460998684", "17844677 252 18202286909117477088", "17870717 6 18272661129710382479", "18186145 218 15647059269930188192", "19489759 90 18413387622891338629", "200 152 16271926004387420579", "20300324 65 18410012126694930969", "20511986 3 17968081041291582736", "20645477 70 16845298194453669326", "20871999 31 18408325496921237443", "21033648 29 16773502296514127249", "21033650 10 18045525044178802708", "21267235 1 18337113462470882099", "220451 1 18342465815453234947", "22061861 79 17346321462232844140", "22646028 1 18186800270802346160", "2297311 6 18201444683690258393", "23175994 123 17060336332075638401", "23402539 116 18412538804531604893", "23402655 69 18113904853515498742", "23557571 272 18202007607431030572", "23559900 14 18271518788310424529", "239999 70 17846782910568887374", "29717793 49 18187365402826156710", "300161 21 18187079555493480800", "3004659 81 18334858260911528450", "335352 9 18411415134308634637", "34797466 226 17988933318162557588", "4214541 1 18411136922420684041", "4325135 7 18410292562458439148", "465052 167 16343708742156771548", "5104073 3 18342738473036290986", "5283173 99 18272368616267418233", "542803 24 17603868892332096992", "559249 180 18335978662653434347", "59755656 215 18342453734554744087", "633830 44 17095815338757399802", "67856867 119 18190180268426018268", "7164475 11 17605267385935666268", "7495541 125 17989483039637605032", "9971528 1 17894353250984834508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38203, 10, -2 }, { 144, 10, -1 }, { 171, 10, -2 }, { 97, 10, -2 }, { 119, 10, -2 }, { 19, 10, -2 }, { 9, 10, -2 }, { 183, 10, -2 }, { 212, 10, -2 }, { -223, 10, -2 }, { 7, 10, -2 }, { 102, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 811845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 217, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 68, 23, 29, 41, 75, 30, 54, 66, 26, 60, 57, 32, 16, 36, 27, 52, 3, 72, 33, 44, 65, 67, 15, 22, 40, 73, 12, 24, 63, 71, 64, 31, 7, 42, 35, 59, 46, 37, 2, 43, 9, 74, 25, 18, 51, 21, 8, 62, 70, 39, 19, 13, 61, 34, 48, 11, 5, 38, 10, 4, 47, 55, 20, 56, 14, 69, 6, 49, 17, 45, 53, 50, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 -0.18", "11 0.06", "12 0.57", "13 0.12", "14 -0.14", "15 -0.15", "16 0.18", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.55", "33 0.37", "34 0.15", "38 0.15", "39 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 2 acceptor", "1 3 donor", "6 13 14 15 16 18 19 rings", "7 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }