PC-Compounds ::= { { id { id cid 6604887 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 46, 25, 54, 7, 8, 9, 5, 6, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 13, 37, 38, 12, 14, 39, 15, 40, 16, 17, 41, 42, 43, 18, 19, 20, 44, 21, 45, 23, 47, 24, 48, 22, 49, 22, 50, 51, 25, 52, 25, 53 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 14, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 11, below 40, 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 }, conformers { { x { { 44068, 10, -4 }, { 51418, 10, -4 }, { 819, 10, -4 }, { -27191, 10, -4 }, { -20107, 10, -4 }, { -20433, 10, -4 }, { -5031, 10, -4 }, { -5347, 10, -4 }, { 15299, 10, -4 }, { -42057, 10, -4 }, { 22718, 10, -4 }, { 38001, 10, -4 }, { -49764, 10, -4 }, { 19781, 10, -4 }, { 41604, 10, -4 }, { -5515, 10, -3 }, { -51399, 10, -4 }, { 49644, 10, -4 }, { 36768, 10, -4 }, { -62301, 10, -4 }, { -58549, 10, -4 }, { -64, 10, -1 }, { 52955, 10, -4 }, { 40081, 10, -4 }, { 48174, 10, -4 }, { -25959, 10, -4 }, { -21936, 10, -4 }, { -23964, 10, -4 }, { -24757, 10, -4 }, { -22298, 10, -4 }, { -917, 10, -4 }, { -3071, 10, -4 }, { -3425, 10, -4 }, { -1008, 10, -4 }, { 17513, 10, -4 }, { 19371, 10, -4 }, { -46261, 10, -4 }, { -43683, 10, -4 }, { 18916, 10, -4 }, { 42418, 10, -4 }, { 9071, 10, -4 }, { 24706, 10, -4 }, { 23355, 10, -4 }, { -53866, 10, -4 }, { -4729, 10, -3 }, { 53481, 10, -4 }, { 5342, 10, -3 }, { 30561, 10, -4 }, { -66541, 10, -4 }, { -59891, 10, -4 }, { -69571, 10, -4 }, { 59268, 10, -4 }, { 3635, 10, -3 }, { 5707, 10, -3 } }, y { { 18092, 10, -4 }, { -38519, 10, -4 }, { 16166, 10, -4 }, { 7821, 10, -4 }, { 9205, 10, -4 }, { 16893, 10, -4 }, { 6972, 10, -4 }, { 14401, 10, -4 }, { 1426, 10, -3 }, { 11041, 10, -4 }, { 17635, 10, -4 }, { 14984, 10, -4 }, { -485, 10, -4 }, { 32114, 10, -4 }, { 633, 10, -4 }, { -10098, 10, -4 }, { -1363, 10, -4 }, { -205, 10, -3 }, { -9491, 10, -4 }, { -20784, 10, -4 }, { -1205, 10, -3 }, { -2176, 10, -3 }, { -1528, 10, -3 }, { -2272, 10, -3 }, { -25615, 10, -4 }, { -2539, 10, -4 }, { 19166, 10, -4 }, { 1894, 10, -4 }, { 15143, 10, -4 }, { 27427, 10, -4 }, { 8579, 10, -4 }, { -3483, 10, -4 }, { 432, 10, -3 }, { 21531, 10, -4 }, { 3959, 10, -4 }, { 20769, 10, -4 }, { 13327, 10, -4 }, { 20108, 10, -4 }, { 11401, 10, -4 }, { 21764, 10, -4 }, { 33825, 10, -4 }, { 34534, 10, -4 }, { 39202, 10, -4 }, { -945, 10, -3 }, { 618, 10, -3 }, { 15693, 10, -4 }, { 5912, 10, -4 }, { -7436, 10, -4 }, { -28347, 10, -4 }, { -128, 10, -2 }, { -30078, 10, -4 }, { -17402, 10, -4 }, { -30727, 10, -4 }, { -38669, 10, -4 } }, z { { 18235, 10, -4 }, { -6188, 10, -4 }, { -6001, 10, -4 }, { -8307, 10, -4 }, { 5211, 10, -4 }, { -18644, 10, -4 }, { 3851, 10, -4 }, { -19217, 10, -4 }, { -6812, 10, -4 }, { -7065, 10, -4 }, { 6315, 10, -4 }, { 5662, 10, -4 }, { -1231, 10, -4 }, { 10572, 10, -4 }, { 2485, 10, -4 }, { -9681, 10, -4 }, { 1253, 10, -3 }, { -8454, 10, -4 }, { 10587, 10, -4 }, { -4272, 10, -4 }, { 17939, 10, -4 }, { 9537, 10, -4 }, { -11383, 10, -4 }, { 7657, 10, -4 }, { -3328, 10, -4 }, { -11776, 10, -4 }, { 9452, 10, -4 }, { 1239, 10, -3 }, { -28569, 10, -4 }, { -16168, 10, -4 }, { 13851, 10, -4 }, { 1127, 10, -4 }, { -23124, 10, -4 }, { -26332, 10, -4 }, { -9869, 10, -4 }, { -14667, 10, -4 }, { -16953, 10, -4 }, { -1092, 10, -4 }, { 14472, 10, -4 }, { -1747, 10, -4 }, { 12049, 10, -4 }, { 20047, 10, -4 }, { 3026, 10, -4 }, { -20449, 10, -4 }, { 19179, 10, -4 }, { 17729, 10, -4 }, { -14799, 10, -4 }, { 19253, 10, -4 }, { -10813, 10, -4 }, { 28691, 10, -4 }, { 13749, 10, -4 }, { -19971, 10, -4 }, { 13985, 10, -4 }, { -14103, 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 "0064C85700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580523, 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 { 40596, 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 { "10319926 262 16988299594435790037", "10571361 74 17986380295318958935", "10692045 39 14333141723459962268", "10981352 41 18336263556957109339", "11135609 127 10737279194866195183", "117089 54 17840596898942948494", "11763715 3 18266480770261274412", "11796584 16 17970336023686772428", "12422481 6 16199878275874066781", "12596602 18 17775006825376772465", "12623949 98 18410860983519557966", "12633257 1 14476659911229373032", "13150687 139 17532958176135096164", "13533116 47 18342741861612610057", "13551218 46 18411418445148580183", "13782708 43 18334011674842401459", "13911852 28 18341329998456265406", "13955234 65 18200589340922313576", "14211702 104 18263930015623591491", "14223995 32 12822197221290031379", "14251740 57 18335139808116218798", "14251764 30 18340208492475280214", "14556957 393 13912591741798496407", "14950920 106 17846501465482842105", "14951699 99 13038320624396784954", "15352257 5 18334016086037675491", "15475509 35 18343022211534456338", "1813 80 17168137962083981533", "18222031 100 17385999620149754877", "193927 3 17821730572236847101", "20505436 4 17058084665396149428", "20691028 202 9511200559694759591", "20715895 44 9151174242690028326", "21150785 3 12613037236470945497", "21315759 148 18410288125156199465", "21623969 137 18410003369045553040", "21682296 61 18410858737805815919", "2303208 19 18409166606263185005", "23559900 14 17531251716007052021", "25122255 55 18040435529734699371", "2748736 6 9367339302099744447", "2916195 48 11095883774636944693", "3089732 80 18333453144679645443", "312425 54 18341899597720765825", "33382 64 18412265046978044369", "3610482 184 14346063167620806559", "3663271 9 17560524014273318451", "376196 1 10879995782735505541", "3862424 121 17460344181135948883", "4435113 14 18261691289236843571", "46194498 28 17967813873257520468", "465052 167 18201722834367440246", "5104073 3 17846781784528281809", "563151 74 17773586325052401648", "7918774 8 18113058242325661541", "7970288 3 18126284139032562542", "86090 222 18040996280063752019", "8863177 126 18410011026750734494", "960060 61 13912592884017079597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 1758, 10, -2 }, { 339, 10, -2 }, { 163, 10, -2 }, { 1291, 10, -2 }, { 154, 10, -2 }, { -3, 10, -2 }, { 1515, 10, -2 }, { 204, 10, -2 }, { -392, 10, -2 }, { 6, 10, -2 }, { 49, 10, -2 }, { -42, 10, -2 }, { 26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1044976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2805, 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, 56, 37, 50, 29, 6, 27, 17, 19, 7, 5, 14, 28, 13, 35, 52, 51, 49, 40, 33, 24, 41, 34, 8, 23, 9, 48, 26, 47, 46, 25, 54, 55, 45, 10, 18, 36, 31, 53, 12, 11, 39, 4, 22, 42, 30, 16, 43, 3, 21, 38, 15, 20, 32, 44, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.14", "12 0.42", "13 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "3 -0.81", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "7 0.27", "8 0.27", "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 { 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 cation", "6 13 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }