PC-Compounds ::= { { id { id cid 41069062 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 24, 12, 16, 28, 29, 25, 26, 27, 27, 28, 20, 21, 25, 22, 23, 28, 24, 26, 49, 13, 17, 18, 14, 31, 32, 15, 19, 16, 33, 34, 35, 36, 37, 38, 39, 40, 24, 27, 22, 41, 42, 23, 43, 44, 45, 46, 47, 48, 26, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54 }, conformers { { x { { 26282, 10, -4 }, { 63351, 10, -4 }, { -65577, 10, -4 }, { -16107, 10, -4 }, { 932, 10, -4 }, { 10663, 10, -4 }, { 3068, 10, -3 }, { -52471, 10, -4 }, { -2556, 10, -3 }, { -43392, 10, -4 }, { 5359, 10, -4 }, { 60752, 10, -4 }, { 50483, 10, -4 }, { 39149, 10, -4 }, { 40283, 10, -4 }, { 52188, 10, -4 }, { 56177, 10, -4 }, { 74157, 10, -4 }, { 26478, 10, -4 }, { -39177, 10, -4 }, { -24026, 10, -4 }, { -44928, 10, -4 }, { -2978, 10, -3 }, { 18489, 10, -4 }, { -15393, 10, -4 }, { -1943, 10, -4 }, { 2223, 10, -3 }, { -5373, 10, -3 }, { -76703, 10, -4 }, { -88866, 10, -4 }, { 55289, 10, -4 }, { 47071, 10, -4 }, { 5028, 10, -3 }, { 55098, 10, -4 }, { 5556, 10, -3 }, { 63148, 10, -4 }, { 46337, 10, -4 }, { 78104, 10, -4 }, { 81702, 10, -4 }, { 73206, 10, -4 }, { -45177, 10, -4 }, { -39388, 10, -4 }, { -13607, 10, -4 }, { -29518, 10, -4 }, { -39484, 10, -4 }, { -55398, 10, -4 }, { -29559, 10, -4 }, { -23767, 10, -4 }, { 104, 10, -3 }, { -78675, 10, -4 }, { -74382, 10, -4 }, { -86981, 10, -4 }, { -91201, 10, -4 }, { -97574, 10, -4 } }, y { { -15019, 10, -4 }, { -1, 10, -4 }, { 11719, 10, -4 }, { -32839, 10, -4 }, { -28427, 10, -4 }, { 6763, 10, -4 }, { 17207, 10, -4 }, { 22197, 10, -4 }, { -16029, 10, -4 }, { 5819, 10, -4 }, { -12468, 10, -4 }, { 12927, 10, -4 }, { 11465, 10, -4 }, { 2613, 10, -4 }, { -574, 10, -3 }, { -642, 10, -3 }, { 23089, 10, -4 }, { 1766, 10, -3 }, { 1262, 10, -4 }, { -17534, 10, -4 }, { -618, 10, -3 }, { -4042, 10, -4 }, { 7321, 10, -4 }, { -801, 10, -3 }, { -24085, 10, -4 }, { -2187, 10, -3 }, { 9107, 10, -4 }, { 13931, 10, -4 }, { 19661, 10, -4 }, { 15924, 10, -4 }, { 6852, 10, -4 }, { 2146, 10, -3 }, { -1575, 10, -4 }, { -16796, 10, -4 }, { 33192, 10, -4 }, { 23254, 10, -4 }, { 20637, 10, -4 }, { 10386, 10, -4 }, { 18568, 10, -4 }, { 27342, 10, -4 }, { -21876, 10, -4 }, { -24517, 10, -4 }, { -4965, 10, -4 }, { -10108, 10, -4 }, { -123, 10, -4 }, { -5226, 10, -4 }, { 14289, 10, -4 }, { 1167, 10, -3 }, { -8094, 10, -4 }, { 17771, 10, -4 }, { 3027, 10, -3 }, { 17582, 10, -4 }, { 5293, 10, -4 }, { 21815, 10, -4 } }, z { { 11096, 10, -4 }, { 1095, 10, -3 }, { 467, 10, -4 }, { -12609, 10, -4 }, { 11623, 10, -4 }, { -25689, 10, -4 }, { -25936, 10, -4 }, { 15991, 10, -4 }, { 815, 10, -4 }, { 2237, 10, -4 }, { -5284, 10, -4 }, { 5051, 10, -4 }, { -6476, 10, -4 }, { -2449, 10, -4 }, { 8454, 10, -4 }, { 17369, 10, -4 }, { 15638, 10, -4 }, { -734, 10, -4 }, { -8819, 10, -4 }, { -4321, 10, -4 }, { 11594, 10, -4 }, { -8529, 10, -4 }, { 7407, 10, -4 }, { -2466, 10, -4 }, { -4085, 10, -4 }, { 1709, 10, -4 }, { -2125, 10, -3 }, { 6976, 10, -4 }, { 4737, 10, -4 }, { -3466, 10, -4 }, { -15203, 10, -4 }, { -9343, 10, -4 }, { 27, 10, -1 }, { 19297, 10, -4 }, { 11451, 10, -4 }, { 24093, 10, -4 }, { 19761, 10, -4 }, { -7923, 10, -4 }, { 7167, 10, -4 }, { -576, 10, -3 }, { 3765, 10, -4 }, { -12748, 10, -4 }, { 14626, 10, -4 }, { 20236, 10, -4 }, { -17203, 10, -4 }, { -11441, 10, -4 }, { 15843, 10, -4 }, { -667, 10, -4 }, { -13389, 10, -4 }, { 15348, 10, -4 }, { 3289, 10, -4 }, { -14125, 10, -4 }, { -2269, 10, -4 }, { -458, 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 "0272AA0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626997, 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 { 61022, 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 18186804669291962729", "10162869 55 17894347805246040359", "10693767 8 11671524270071416076", "10939801 23 18040722484731679124", "11991303 11 15912481467349470004", "12107183 9 18267295444543492362", "12236239 1 18262231222792438722", "12422481 6 17749098977083252886", "12633257 1 16371014030594674562", "12838862 33 18338503184764951349", "13782708 43 13912323507715062753", "14216079 64 10881404223287126649", "14251764 30 11891333157684000661", "14294032 229 18130790118282993599", "14394314 77 18261392281929252565", "14950920 106 15864362384320406953", "15238133 3 18335146440126115812", "15475509 8 18115040632375020406", "1577012 14 18409162220859203482", "15840311 113 18336544923894564202", "17134984 74 13470678235664460077", "17980427 23 18409444829844060702", "20511986 3 18335406985152030467", "20554085 129 18059568066775861531", "20642791 268 18115864282453136052", "20721686 146 18343022242322616036", "21033648 29 18337379548210324808", "21298829 104 18409448068645520909", "21521239 73 11743843577793228164", "21774942 28 17560806468165287488", "249057 25 17895758533950783295", "25269216 80 16987981896301004957", "2748736 6 18342173328608067753", "2838139 119 17989201586035328520", "3472631 163 18131069341925817729", "4098825 35 14189303608678558723", "4112364 45 17968385627619663197", "44880168 125 12035730946445858665", "5028188 123 18264777731146668252", "5104073 3 17096653299708919248", "5385378 56 18260546675888168202", "54039377 194 9151178666643928648", "5470011 282 12463277133558658777", "59682541 52 16630251316499542918", "6327066 14 18343019991168317623", "6328613 192 18189899889303920628", "7970288 3 8142080953318765417", "9981440 41 18410580612708989451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56521, 10, -2 }, { 2091, 10, -2 }, { 289, 10, -2 }, { 176, 10, -2 }, { 2119, 10, -2 }, { 121, 10, -2 }, { -8, 10, -1 }, { -1956, 10, -2 }, { 493, 10, -2 }, { 175, 10, -2 }, { 18, 10, -2 }, { -172, 10, -2 }, { -54, 10, -2 }, { -164, 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 { 117592, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 24, 48, 65, 3, 41, 25, 60, 50, 15, 28, 59, 52, 72, 40, 17, 46, 11, 7, 75, 61, 64, 74, 26, 51, 37, 33, 19, 53, 22, 58, 23, 76, 6, 29, 56, 47, 13, 73, 35, 36, 20, 69, 63, 55, 62, 34, 27, 68, 66, 12, 21, 10, 44, 16, 67, 18, 70, 57, 54, 30, 39, 32, 4, 42, 45, 71, 9, 49, 31, 14, 8, 38, 2, 5 } } } } }, 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 -0.08", "10 -0.66", "11 -0.49", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 0.46", "19 -0.23", "2 -0.56", "20 0.3", "21 0.3", "22 0.3", "23 0.3", "24 0.1", "25 0.63", "26 0.63", "27 1.03", "28 0.78", "29 0.28", "3 -0.43", "4 -0.57", "49 0.37", "5 -0.57", "6 -0.9", "7 -0.9", "8 -0.57", "9 -0.66" } }, { 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 { 1, 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 { "12", "1 11 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 17 18 hydrophobe", "3 6 7 27 anion", "5 1 14 15 19 24 rings", "6 2 12 13 14 15 16 rings", "6 9 10 20 21 22 23 rings" } } }, count { heavy-atom 30, 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 4 } } }