PC-Compounds ::= { { id { id cid 14536635 }, 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, 65 }, element { s, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 14, 26, 6, 8, 9, 7, 12, 13, 20, 26, 57, 7, 10, 31, 32, 33, 11, 15, 14, 18, 34, 35, 36, 19, 22, 37, 38, 23, 39, 40, 24, 17, 41, 20, 25, 28, 42, 21, 26, 27, 43, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 29, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 20, top 25, bottom 28, below 42, 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, 62, 63, 64, 65 }, conformers { { x { { -27399, 10, -4 }, { 38888, 10, -4 }, { -16657, 10, -4 }, { -14705, 10, -4 }, { 34562, 10, -4 }, { -12242, 10, -4 }, { -14392, 10, -4 }, { -6817, 10, -4 }, { -3029, 10, -3 }, { -19874, 10, -4 }, { -10454, 10, -4 }, { -22035, 10, -4 }, { -1118, 10, -4 }, { -36252, 10, -4 }, { 6959, 10, -4 }, { 51932, 10, -4 }, { 16651, 10, -4 }, { -38396, 10, -4 }, { -658, 10, -4 }, { 48198, 10, -4 }, { 1284, 10, -3 }, { -15166, 10, -4 }, { -1289, 10, -4 }, { -49759, 10, -4 }, { 66681, 10, -4 }, { 30739, 10, -4 }, { -518, 10, -2 }, { 42793, 10, -4 }, { -57497, 10, -4 }, { 76554, 10, -4 }, { -1811, 10, -4 }, { -21206, 10, -4 }, { -5161, 10, -4 }, { -3044, 10, -3 }, { -15333, 10, -4 }, { -19354, 10, -4 }, { -23513, 10, -4 }, { -32213, 10, -4 }, { 5186, 10, -4 }, { 3953, 10, -4 }, { 10233, 10, -4 }, { 50232, 10, -4 }, { -36195, 10, -4 }, { -3454, 10, -4 }, { 54724, 10, -4 }, { 49389, 10, -4 }, { 20178, 10, -4 }, { -21608, 10, -4 }, { -5687, 10, -4 }, { -13462, 10, -4 }, { 8735, 10, -4 }, { -4034, 10, -4 }, { -809, 10, -3 }, { -5441, 10, -3 }, { 68555, 10, -4 }, { 68662, 10, -4 }, { 27733, 10, -4 }, { -57884, 10, -4 }, { 45445, 10, -4 }, { 32299, 10, -4 }, { 43623, 10, -4 }, { -67939, 10, -4 }, { 86744, 10, -4 }, { 76326, 10, -4 }, { 74464, 10, -4 } }, y { { 3379, 10, -3 }, { 2545, 10, -3 }, { 4668, 10, -4 }, { -32453, 10, -4 }, { 6376, 10, -4 }, { -8402, 10, -4 }, { -18847, 10, -4 }, { 14777, 10, -4 }, { 5984, 10, -4 }, { -11539, 10, -4 }, { 28342, 10, -4 }, { -41304, 10, -4 }, { -37469, 10, -4 }, { 18678, 10, -4 }, { 11756, 10, -4 }, { -7692, 10, -4 }, { 21709, 10, -4 }, { -5235, 10, -4 }, { 38321, 10, -4 }, { 1619, 10, -4 }, { 35008, 10, -4 }, { -42221, 10, -4 }, { -51391, 10, -4 }, { 19927, 10, -4 }, { -12149, 10, -4 }, { 18135, 10, -4 }, { -3934, 10, -4 }, { -19991, 10, -4 }, { 8659, 10, -4 }, { -57, 10, -3 }, { -8622, 10, -4 }, { -16938, 10, -4 }, { -1788, 10, -3 }, { -13968, 10, -4 }, { -20045, 10, -4 }, { -3044, 10, -4 }, { -51277, 10, -4 }, { -37458, 10, -4 }, { -37344, 10, -4 }, { -30996, 10, -4 }, { 1425, 10, -4 }, { -219, 10, -3 }, { -15527, 10, -4 }, { 48811, 10, -4 }, { 104, 10, -2 }, { -3588, 10, -4 }, { 42944, 10, -4 }, { -47927, 10, -4 }, { -47668, 10, -4 }, { -32567, 10, -4 }, { -53916, 10, -4 }, { -59121, 10, -4 }, { -51981, 10, -4 }, { 29723, 10, -4 }, { -18636, 10, -4 }, { -18168, 10, -4 }, { 1013, 10, -4 }, { -1279, 10, -3 }, { -2657, 10, -3 }, { -17154, 10, -4 }, { -25783, 10, -4 }, { 972, 10, -3 }, { -4319, 10, -4 }, { 4653, 10, -4 }, { 6633, 10, -4 } }, z { { 2159, 10, -4 }, { -6187, 10, -4 }, { 3911, 10, -4 }, { 3173, 10, -4 }, { 627, 10, -3 }, { 8947, 10, -4 }, { -2078, 10, -4 }, { 2484, 10, -4 }, { 243, 10, -4 }, { 21796, 10, -4 }, { 135, 10, -3 }, { -5895, 10, -4 }, { 5287, 10, -4 }, { -1111, 10, -4 }, { 1772, 10, -4 }, { -4796, 10, -4 }, { 245, 10, -4 }, { -2559, 10, -4 }, { -136, 10, -4 }, { 6839, 10, -4 }, { -677, 10, -4 }, { -19415, 10, -4 }, { 11368, 10, -4 }, { -4823, 10, -4 }, { -4696, 10, -4 }, { -289, 10, -4 }, { -6292, 10, -4 }, { -5133, 10, -4 }, { -7393, 10, -4 }, { -4362, 10, -4 }, { 12185, 10, -4 }, { -10364, 10, -4 }, { -8094, 10, -4 }, { 20502, 10, -4 }, { 27015, 10, -4 }, { 28718, 10, -4 }, { -162, 10, -3 }, { -7309, 10, -4 }, { -3679, 10, -4 }, { 12551, 10, -4 }, { 1324, 10, -4 }, { -14156, 10, -4 }, { -252, 10, -4 }, { -878, 10, -4 }, { 7023, 10, -4 }, { 16407, 10, -4 }, { -1786, 10, -4 }, { -26214, 10, -4 }, { -19017, 10, -4 }, { -24255, 10, -4 }, { 15004, 10, -4 }, { 4128, 10, -4 }, { 19936, 10, -4 }, { -5733, 10, -4 }, { 3949, 10, -4 }, { -13653, 10, -4 }, { 11513, 10, -4 }, { -7908, 10, -4 }, { -13481, 10, -4 }, { -6439, 10, -4 }, { 4126, 10, -4 }, { -10167, 10, -4 }, { -5779, 10, -4 }, { 5245, 10, -4 }, { -12332, 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 "00DDCFBB00000028" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1122873, 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 { 45701, 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 { "10254770 206 18263346020462198202", "10483366 6 18339070511294744221", "10693767 8 17770195466185127167", "10764073 3 17826269352188980873", "10940486 97 18334021618404173644", "1100329 8 18410007771128639794", "11227688 84 17113265997330239182", "11297010 23 18193819476611784213", "11513181 2 18055073151657318686", "11578080 2 16767324407709671825", "12788726 201 18262797359585135904", "13402501 40 18341895148007909812", "1361 2 18338513023949230387", "14659021 117 18264480849526226170", "14674994 50 17775280607898686110", "14790565 3 18410293588803122649", "15320467 1 18410575063769101806", "16628084 112 18044652006049846554", "16719943 64 18336546028133968354", "17492 89 18051410974324005622", "17627616 140 17974850571001410866", "19319366 153 17386001716273131226", "19591789 44 18410289173286176241", "19930381 70 18121495748201662019", "19958102 18 18335132102945364668", "20775438 99 17263807753570869711", "21133665 82 18338519621863139326", "21781051 124 18042423446820801187", "22440779 20 16520224480276859018", "23559900 14 18339919424287235888", "3004659 81 18187363225515594972", "3298306 158 18334292024822582087", "335352 9 18410570648812091549", "3383291 50 18409445907802152859", "340366 18 18113903788126642292", "38695281 34 18411129205013020309", "3882209 13 17477728714359980794", "4017518 198 18272369737945011718", "4394409 98 18187370883082919390", "463206 1 18339922718410152260", "5085150 59 18270108008113943026", "5265222 85 18335145271684534340", "5309563 4 16968299795279883938", "59755656 215 18264764355785707885", "6138700 20 18338516339595164133", "70251023 43 17545320143462273819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1283, 10, -2 }, { 64, 10, -1 }, { 112, 10, -2 }, { 2051, 10, -2 }, { 609, 10, -2 }, { -17, 10, -2 }, { -171, 10, -2 }, { 364, 10, -2 }, { -262, 10, -2 }, { 19, 10, -2 }, { -46, 10, -2 }, { 105, 10, -2 }, { -6, 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 { 1238565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3469, 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 { 40, 13, 119, 77, 34, 58, 92, 68, 73, 14, 69, 35, 18, 16, 6, 53, 89, 43, 121, 5, 24, 71, 84, 91, 113, 17, 49, 78, 85, 95, 80, 33, 30, 70, 32, 39, 82, 29, 72, 21, 120, 75, 93, 114, 67, 83, 60, 76, 108, 19, 102, 90, 37, 26, 41, 79, 36, 88, 42, 15, 103, 81, 116, 98, 8, 57, 74, 109, 9, 52, 48, 94, 96, 11, 64, 28, 47, 54, 100, 87, 104, 45, 115, 23, 38, 27, 20, 122, 44, 4, 86, 105, 31, 117, 12, 61, 107, 118, 62, 51, 25, 3, 63, 101, 22, 10, 50, 99, 7, 66, 1, 110, 59, 46, 112, 65, 2, 106, 55, 97, 56, 111 } } } } }, 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 -0.2", "11 0.1", "12 0.27", "13 0.27", "14 0.1", "15 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "24 -0.15", "26 0.54", "27 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "43 0.15", "44 0.15", "47 0.15", "5 -0.73", "54 0.15", "57 0.37", "58 0.15", "6 0.37", "62 0.15", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 104, 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 { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 14 rings", "6 8 11 15 17 19 21 rings", "6 9 14 18 24 27 29 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }