PC-Compounds ::= { { id { id cid 16192040 }, 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 }, element { o, o, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 20, 58, 6, 7, 8, 9, 12, 14, 15, 18, 13, 16, 19, 24, 26, 10, 11, 29, 13, 17, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 46, 21, 22, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 24, 25, 26, 27, 59, 28, 28, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 13, bottom 17, below 30, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -152, 10, -3 }, { 42345, 10, -4 }, { -12471, 10, -4 }, { -53761, 10, -4 }, { 15603, 10, -4 }, { 35725, 10, -4 }, { 52413, 10, -4 }, { -25241, 10, -4 }, { -787, 10, -3 }, { -35665, 10, -4 }, { -30304, 10, -4 }, { -2289, 10, -4 }, { 5277, 10, -4 }, { -4935, 10, -3 }, { -44165, 10, -4 }, { 10866, 10, -4 }, { -6282, 10, -4 }, { -67057, 10, -4 }, { 28078, 10, -4 }, { -3032, 10, -4 }, { -7187, 10, -3 }, { -76728, 10, -4 }, { 38873, 10, -4 }, { 41592, 10, -4 }, { 4699, 10, -3 }, { 52202, 10, -4 }, { 57319, 10, -4 }, { 60322, 10, -4 }, { -24033, 10, -4 }, { -1494, 10, -3 }, { -33075, 10, -4 }, { -36558, 10, -4 }, { -30739, 10, -4 }, { -2383, 10, -3 }, { -5206, 10, -4 }, { -507, 10, -4 }, { 8946, 10, -4 }, { 3181, 10, -4 }, { -48944, 10, -4 }, { -5603, 10, -3 }, { -43463, 10, -4 }, { -47056, 10, -4 }, { 17998, 10, -4 }, { 9396, 10, -4 }, { -15425, 10, -4 }, { 1515, 10, -4 }, { -66857, 10, -4 }, { 26516, 10, -4 }, { 3165, 10, -3 }, { 6421, 10, -4 }, { -1096, 10, -3 }, { -82536, 10, -4 }, { -70632, 10, -4 }, { -66773, 10, -4 }, { -76011, 10, -4 }, { -87077, 10, -4 }, { -75335, 10, -4 }, { -10034, 10, -4 }, { 45474, 10, -4 }, { 63205, 10, -4 }, { 68241, 10, -4 } }, y { { 44098, 10, -4 }, { 5444, 10, -4 }, { -1106, 10, -4 }, { -7977, 10, -4 }, { 4219, 10, -4 }, { 7247, 10, -4 }, { -4002, 10, -4 }, { -1423, 10, -4 }, { 12519, 10, -4 }, { 7225, 10, -4 }, { -15824, 10, -4 }, { -8969, 10, -4 }, { 11619, 10, -4 }, { 6028, 10, -4 }, { -16268, 10, -4 }, { -9327, 10, -4 }, { 21915, 10, -4 }, { -8902, 10, -4 }, { 3733, 10, -4 }, { 36033, 10, -4 }, { -23385, 10, -4 }, { 84, 10, -4 }, { -3313, 10, -4 }, { -1071, 10, -4 }, { -1282, 10, -3 }, { -8221, 10, -4 }, { -19783, 10, -4 }, { -17772, 10, -4 }, { 2411, 10, -4 }, { 1707, 10, -3 }, { 17861, 10, -4 }, { 4218, 10, -4 }, { -20555, 10, -4 }, { -21995, 10, -4 }, { -19454, 10, -4 }, { -5064, 10, -4 }, { 21518, 10, -4 }, { 6509, 10, -4 }, { 1048, 10, -3 }, { 12172, 10, -4 }, { -13059, 10, -4 }, { -26821, 10, -4 }, { -14926, 10, -4 }, { -15095, 10, -4 }, { 22337, 10, -4 }, { 18388, 10, -4 }, { -5447, 10, -4 }, { -1156, 10, -4 }, { 13906, 10, -4 }, { 36764, 10, -4 }, { 40293, 10, -4 }, { -23875, 10, -4 }, { -28087, 10, -4 }, { -29503, 10, -4 }, { -1372, 10, -4 }, { -2186, 10, -4 }, { 107, 10, -2 }, { 44132, 10, -4 }, { -151, 10, -2 }, { -27039, 10, -4 }, { -23178, 10, -4 } }, z { { 9583, 10, -4 }, { 24074, 10, -4 }, { -642, 10, -3 }, { 833, 10, -4 }, { -10326, 10, -4 }, { 1205, 10, -3 }, { 23051, 10, -4 }, { 628, 10, -4 }, { -9662, 10, -4 }, { -6522, 10, -4 }, { 1774, 10, -4 }, { 614, 10, -4 }, { -17703, 10, -4 }, { 233, 10, -4 }, { 826, 10, -3 }, { -7241, 10, -4 }, { 2407, 10, -4 }, { 6854, 10, -4 }, { -1793, 10, -3 }, { -2017, 10, -4 }, { 6855, 10, -4 }, { -789, 10, -4 }, { -10175, 10, -4 }, { 3353, 10, -4 }, { -16448, 10, -4 }, { 10346, 10, -4 }, { -9639, 10, -4 }, { 3956, 10, -4 }, { 10854, 10, -4 }, { -16703, 10, -4 }, { -6369, 10, -4 }, { -17052, 10, -4 }, { -813, 10, -3 }, { 8081, 10, -4 }, { 1647, 10, -4 }, { 10715, 10, -4 }, { -20546, 10, -4 }, { -27224, 10, -4 }, { 10262, 10, -4 }, { -5878, 10, -4 }, { 18738, 10, -4 }, { 8217, 10, -4 }, { -1101, 10, -4 }, { -16483, 10, -4 }, { 8426, 10, -4 }, { 9272, 10, -4 }, { 17283, 10, -4 }, { -27638, 10, -4 }, { -19974, 10, -4 }, { -7408, 10, -4 }, { -8246, 10, -4 }, { 9346, 10, -4 }, { -2968, 10, -4 }, { 14363, 10, -4 }, { -11631, 10, -4 }, { 2045, 10, -4 }, { 1503, 10, -4 }, { 14281, 10, -4 }, { -26991, 10, -4 }, { -15235, 10, -4 }, { 8981, 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 "00F7122800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634605, 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 { 61072, 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 { "10554248 39 11598901449630939473", "10721379 63 17605292854649010612", "11456790 92 18335719239051613569", "11646440 116 18412271631637552539", "11719270 70 18334577936764857823", "11796584 16 17458918131417717515", "12166972 35 18040442100465145365", "12236239 1 17530687593157819534", "12342043 65 17630623219230858798", "125118 31 14979688663081304371", "12516196 113 18412548708557429735", "12633257 1 16988838389472091854", "12788726 201 18262533532460147964", "12895837 130 11166783613148914426", "13533116 47 15863785093281150490", "13583140 156 17559383653417240734", "13673619 4 17774458079265392502", "13782708 43 17845940615257193702", "13862211 1 18186806885263316535", "14068700 675 18186524280636334700", "14251752 14 17240477001782694711", "14251764 75 16054606565159177272", "14347332 77 16732975410616814535", "14955137 171 18411702114658042849", "15131766 46 16270774897676513552", "15183329 4 17240202132249550127", "15188451 53 18187642475492959318", "15219462 58 17980738486365094468", "15348495 7 17846213405746812155", "15419008 47 18060420179681941200", "15775530 1 17196038958723141965", "15927050 60 17763472016172102172", "17349148 13 17968102992800828678", "17980427 23 16199859674629236197", "18222031 100 18334583455264180406", "1979834 28 17703799127772474966", "20028762 73 18334298660305052430", "20567600 234 16200434701903540707", "21033648 29 17489581239231981211", "21267235 1 18114473300953569975", "21344244 181 12829205542543752153", "21792934 111 18131634453118376457", "22122407 14 14692289603087021059", "221357 26 13551468172309062038", "2215653 11 13551192177678582098", "23516275 137 14563376108738261865", "23522609 53 16879657911057021037", "23557571 272 18339930298832303220", "23559900 14 18410300216063611804", "23845131 108 17335634007316874057", "24893992 56 18186804695895255233", "3004659 81 17894639161877025454", "3383291 50 18335143133323948027", "3411729 13 18121218942060682532", "3472631 163 10591748897235292506", "397830 11 17346032398160366559", "4098825 35 14707478162935572247", "4340502 62 16200437957067141943", "465052 167 17603590724886840998", "5104073 3 18194135229710959835", "57527293 21 17489015050662352164", "59520757 100 18120092776214228601", "59682541 52 14562521886364760195", "59755656 215 18335143050885872223", "86090 222 18057345932265406726", "960060 61 15068625976803196558", "9658208 31 17409391484885614316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 1804, 10, -2 }, { 287, 10, -2 }, { 162, 10, -2 }, { 1624, 10, -2 }, { 34, 10, -1 }, { -39, 10, -2 }, { -1385, 10, -2 }, { -41, 10, -1 }, { 97, 10, -2 }, { -64, 10, -2 }, { -302, 10, -2 }, { 17, 10, -2 }, { 105, 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 { 1127734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 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, 39, 23, 135, 81, 44, 116, 80, 71, 97, 90, 84, 101, 125, 45, 109, 74, 6, 64, 110, 40, 104, 56, 26, 86, 36, 78, 7, 76, 128, 98, 113, 95, 55, 72, 105, 57, 112, 99, 129, 79, 47, 5, 131, 52, 130, 87, 31, 58, 89, 82, 49, 96, 102, 67, 50, 35, 41, 38, 53, 107, 24, 16, 62, 33, 132, 73, 37, 59, 92, 68, 93, 61, 66, 117, 88, 123, 69, 85, 13, 134, 25, 34, 108, 103, 63, 126, 120, 48, 133, 136, 20, 8, 91, 30, 43, 118, 42, 29, 21, 65, 77, 4, 94, 19, 106, 70, 115, 28, 127, 27, 11, 119, 60, 51, 100, 32, 46, 2, 22, 114, 18, 12, 111, 9, 75, 83, 15, 124, 3, 121, 54, 17, 14, 10, 137, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "12 0.27", "13 0.27", "14 0.27", "15 0.27", "16 0.27", "18 0.27", "19 0.41", "2 0.24", "20 0.28", "23 -0.14", "24 0.29", "25 -0.15", "26 0.29", "27 -0.15", "28 -0.15", "3 -0.81", "4 -0.81", "5 -0.81", "58 0.4", "59 0.15", "6 -0.41", "60 0.15", "61 0.15", "7 -0.41", "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 { 84, 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 1 acceptor", "1 1 donor", "1 3 cation", "1 4 cation", "1 5 cation", "1 6 acceptor", "1 7 acceptor", "3 18 21 22 hydrophobe", "5 2 6 7 24 26 rings", "6 23 24 25 26 27 28 rings", "6 3 5 9 12 13 16 rings", "6 4 8 10 11 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }