PC-Compounds ::= { { id { id cid 41316076 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 12, 16, 22, 15, 51, 28, 33, 28, 7, 8, 9, 35, 10, 13, 36, 11, 37, 38, 12, 39, 40, 14, 15, 41, 42, 43, 44, 20, 21, 16, 18, 17, 19, 19, 25, 22, 28, 26, 23, 45, 24, 46, 29, 27, 47, 27, 48, 30, 49, 31, 50, 32, 52, 53, 54, 31, 55, 56, 57, 58, 59, 34, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 10, below 36, parity counterclockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 16661, 10, -4 }, { -26, 10, -1 }, { -11016, 10, -4 }, { 15437, 10, -4 }, { 14538, 10, -4 }, { 8477, 10, -4 }, { 7817, 10, -4 }, { 2555, 10, -4 }, { 22533, 10, -4 }, { -6249, 10, -4 }, { 3179, 10, -4 }, { 22128, 10, -4 }, { 17226, 10, -4 }, { -10549, 10, -4 }, { -15378, 10, -4 }, { -23767, 10, -4 }, { -28699, 10, -4 }, { -4518, 10, -4 }, { -33189, 10, -4 }, { 28352, 10, -4 }, { 14692, 10, -4 }, { -14306, 10, -4 }, { 36942, 10, -4 }, { 23282, 10, -4 }, { -37886, 10, -4 }, { -46471, 10, -4 }, { 34407, 10, -4 }, { 8985, 10, -4 }, { -14538, 10, -4 }, { -51088, 10, -4 }, { -55359, 10, -4 }, { 43595, 10, -4 }, { 29017, 10, -4 }, { 29189, 10, -4 }, { 3115, 10, -4 }, { 11745, 10, -4 }, { -7795, 10, -4 }, { 8555, 10, -4 }, { 28689, 10, -4 }, { 26345, 10, -4 }, { -517, 10, -4 }, { -3045, 10, -4 }, { 16295, 10, -4 }, { 32287, 10, -4 }, { 30699, 10, -4 }, { 626, 10, -3 }, { 45631, 10, -4 }, { 21232, 10, -4 }, { -35157, 10, -4 }, { -49931, 10, -4 }, { -18268, 10, -4 }, { -10768, 10, -4 }, { -24696, 10, -4 }, { -8296, 10, -4 }, { -58061, 10, -4 }, { -65631, 10, -4 }, { 5153, 10, -3 }, { 38203, 10, -4 }, { 48187, 10, -4 }, { 34373, 10, -4 }, { 3402, 10, -3 }, { 23833, 10, -4 }, { 24159, 10, -4 }, { 39452, 10, -4 } }, y { { -40064, 10, -4 }, { 26086, 10, -4 }, { -26207, 10, -4 }, { 33332, 10, -4 }, { 18731, 10, -4 }, { -21308, 10, -4 }, { -7789, 10, -4 }, { -21222, 10, -4 }, { -26839, 10, -4 }, { -3639, 10, -4 }, { -35354, 10, -4 }, { -40679, 10, -4 }, { -6456, 10, -4 }, { 9652, 10, -4 }, { -13298, 10, -4 }, { 12781, 10, -4 }, { -10003, 10, -4 }, { 21816, 10, -4 }, { 3336, 10, -4 }, { 1922, 10, -4 }, { -13605, 10, -4 }, { 31445, 10, -4 }, { 315, 10, -3 }, { -12378, 10, -4 }, { -19601, 10, -4 }, { 6915, 10, -4 }, { -4001, 10, -4 }, { 2419, 10, -3 }, { 45865, 10, -4 }, { -16036, 10, -4 }, { -2841, 10, -4 }, { -2692, 10, -4 }, { 3654, 10, -3 }, { 48252, 10, -4 }, { -27994, 10, -4 }, { -1382, 10, -4 }, { -17746, 10, -4 }, { -14333, 10, -4 }, { -1995, 10, -3 }, { -2781, 10, -3 }, { -35454, 10, -4 }, { -42265, 10, -4 }, { -4771, 10, -3 }, { -44673, 10, -4 }, { 7232, 10, -4 }, { -20318, 10, -4 }, { 9631, 10, -4 }, { -18035, 10, -4 }, { -30001, 10, -4 }, { 17153, 10, -4 }, { -32389, 10, -4 }, { 51524, 10, -4 }, { 49319, 10, -4 }, { 48223, 10, -4 }, { -23588, 10, -4 }, { -173, 10, -4 }, { -10204, 10, -4 }, { -4031, 10, -4 }, { 7248, 10, -4 }, { 27982, 10, -4 }, { 3926, 10, -3 }, { 56804, 10, -4 }, { 45707, 10, -4 }, { 51287, 10, -4 } }, z { { 30501, 10, -4 }, { 1918, 10, -4 }, { -4641, 10, -4 }, { 3216, 10, -4 }, { 2099, 10, -3 }, { 1086, 10, -3 }, { 4354, 10, -4 }, { 24757, 10, -4 }, { 11065, 10, -4 }, { 1301, 10, -4 }, { 303, 10, -2 }, { 17319, 10, -4 }, { -7593, 10, -4 }, { 2831, 10, -4 }, { -3209, 10, -4 }, { -19, 10, -3 }, { -6232, 10, -4 }, { 6994, 10, -4 }, { -4741, 10, -4 }, { -6807, 10, -4 }, { -19299, 10, -4 }, { 6259, 10, -4 }, { -17727, 10, -4 }, { -30218, 10, -4 }, { -10747, 10, -4 }, { -7688, 10, -4 }, { -29434, 10, -4 }, { 11218, 10, -4 }, { 9153, 10, -4 }, { -13676, 10, -4 }, { -12153, 10, -4 }, { -41108, 10, -4 }, { 642, 10, -3 }, { 16009, 10, -4 }, { 5219, 10, -4 }, { 12187, 10, -4 }, { 24238, 10, -4 }, { 30808, 10, -4 }, { 16952, 10, -4 }, { 884, 10, -4 }, { 40602, 10, -4 }, { 24488, 10, -4 }, { 11252, 10, -4 }, { 18135, 10, -4 }, { 2337, 10, -4 }, { -20296, 10, -4 }, { -16955, 10, -4 }, { -39269, 10, -4 }, { -12303, 10, -4 }, { -655, 10, -3 }, { -2817, 10, -4 }, { 58, 10, -3 }, { 11322, 10, -4 }, { 1783, 10, -3 }, { -17199, 10, -4 }, { -14463, 10, -4 }, { -40502, 10, -4 }, { -50548, 10, -4 }, { -41427, 10, -4 }, { 10641, 10, -4 }, { -2928, 10, -4 }, { 11753, 10, -4 }, { 25394, 10, -4 }, { 18256, 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 "02766EEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997197, 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 { 55961, 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 { "10032420 55 18408892815210217020", "10305334 12 17906140174353231034", "10675989 125 18337096952068645561", "107951 10 17903906005137909744", "10906281 52 17834962245104821873", "10940486 97 17259349864526900942", "11578080 2 17463376487832997564", "11763715 3 18049999996047462946", "12553582 1 18272369712337899751", "12788726 201 18268998579421920215", "13009979 54 17758673356465696475", "13140716 1 18265888228066859073", "133893 2 16840548467409335076", "13965767 371 14876656327323215984", "14400156 260 18196942068101581201", "15475509 8 17702400481117243181", "15484559 13 17620166056160011565", "15664445 248 18273494589298818391", "15775530 1 17472159725975792726", "15842332 3 17973453091906669143", "15876981 60 17906153071977042090", "17818456 19 17545876027714431931", "17909252 39 17703241718364275804", "19319366 153 17755333108822618313", "20028762 73 16835712956983256903", "20642791 35 18271813406546482557", "20691752 17 18261393398863082657", "20775438 99 17630030792648002959", "20905425 154 18200009794713645808", "21133665 82 18053650650384726288", "229495 10 17245002440691446605", "23419403 2 17548743932186763106", "23559900 14 17917712387911493717", "25222932 49 17907830123847422615", "266924 1 18117561729946733415", "376196 1 17696736028295507057", "4409770 3 17608396832061886722", "46194498 28 17988643068720233471", "469060 322 17101204117853379113", "484985 159 15119610184305429614", "57527585 103 17758425210613836424", "59755656 520 17319346048415894678", "6669772 16 18193261117233719448", "70251023 43 18060154140685433647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66538, 10, -2 }, { 768, 10, -2 }, { 59, 10, -1 }, { 323, 10, -2 }, { 727, 10, -2 }, { 431, 10, -2 }, { 92, 10, -2 }, { -32, 10, -2 }, { 714, 10, -2 }, { -345, 10, -2 }, { -608, 10, -2 }, { -455, 10, -2 }, { -324, 10, -2 }, { -23, 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 { 1466286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3598, 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, 4, 5, 2, 6, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "10 -0.14", "11 0.28", "12 0.28", "13 -0.14", "15 0.08", "16 0.14", "18 -0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.81", "29 0.18", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.14", "33 0.28", "35 0.45", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.45", "55 0.15", "56 0.15", "6 -0.96", "7 0.79", "8 0.5", "9 0.5" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 14 16 18 22 rings", "6 1 6 8 9 11 12 rings", "6 10 14 15 16 17 19 rings", "6 13 20 21 23 24 27 rings", "6 17 19 25 26 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }