PC-Compounds ::= { { id { id cid 13331 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 14, 3, 6, 7, 4, 11, 27, 5, 28, 29, 12, 13, 14, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 40, 41, 42, 16, 18, 17, 19, 15, 20, 43, 44, 21, 45, 22, 46, 23, 47, 24, 48, 49, 50, 51, 25, 52, 26, 53, 25, 54, 26, 55, 56, 57 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 11, below 27, 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 }, conformers { { x { { 13907, 10, -4 }, { -30361, 10, -4 }, { -17884, 10, -4 }, { -5551, 10, -4 }, { 8713, 10, -4 }, { -41855, 10, -4 }, { -31703, 10, -4 }, { -54951, 10, -4 }, { -44467, 10, -4 }, { -56798, 10, -4 }, { -16936, 10, -4 }, { 975, 10, -3 }, { 20258, 10, -4 }, { 1081, 10, -3 }, { 10173, 10, -4 }, { 15115, 10, -4 }, { 33027, 10, -4 }, { 5227, 10, -4 }, { 16748, 10, -4 }, { 12281, 10, -4 }, { 16043, 10, -4 }, { 43335, 10, -4 }, { 6155, 10, -4 }, { 27055, 10, -4 }, { 11562, 10, -4 }, { 40348, 10, -4 }, { -18177, 10, -4 }, { -6126, 10, -4 }, { -6458, 10, -4 }, { -4165, 10, -3 }, { -42406, 10, -4 }, { -23635, 10, -4 }, { -31645, 10, -4 }, { -63405, 10, -4 }, { -55007, 10, -4 }, { -43784, 10, -4 }, { -45482, 10, -4 }, { -58472, 10, -4 }, { -65678, 10, -4 }, { -17325, 10, -4 }, { -25099, 10, -4 }, { -8673, 10, -4 }, { 614, 10, -4 }, { 18069, 10, -4 }, { 18309, 10, -4 }, { 35491, 10, -4 }, { 518, 10, -4 }, { 6688, 10, -4 }, { 22058, 10, -4 }, { 11788, 10, -4 }, { 4602, 10, -4 }, { 20153, 10, -4 }, { 53686, 10, -4 }, { 2563, 10, -4 }, { 24741, 10, -4 }, { 12237, 10, -4 }, { 48373, 10, -4 } }, y { { -2851, 10, -4 }, { 5289, 10, -4 }, { -46, 10, -3 }, { 5322, 10, -4 }, { 814, 10, -4 }, { -116, 10, -4 }, { 2843, 10, -4 }, { 6163, 10, -4 }, { 9215, 10, -4 }, { 4334, 10, -4 }, { 2469, 10, -4 }, { -14544, 10, -4 }, { 805, 10, -3 }, { 5217, 10, -4 }, { 20142, 10, -4 }, { -18915, 10, -4 }, { 4817, 10, -4 }, { -22697, 10, -4 }, { 17088, 10, -4 }, { 2298, 10, -3 }, { -32692, 10, -4 }, { 11281, 10, -4 }, { -36474, 10, -4 }, { 23551, 10, -4 }, { -41471, 10, -4 }, { 20646, 10, -4 }, { -11328, 10, -4 }, { 241, 10, -3 }, { 16251, 10, -4 }, { 2422, 10, -4 }, { -11042, 10, -4 }, { 7508, 10, -4 }, { -7905, 10, -4 }, { 1654, 10, -4 }, { 16874, 10, -4 }, { 2014, 10, -3 }, { 6872, 10, -4 }, { -6277, 10, -4 }, { 9779, 10, -4 }, { 13176, 10, -4 }, { -2179, 10, -4 }, { -2117, 10, -4 }, { 24345, 10, -4 }, { 25305, 10, -4 }, { -12468, 10, -4 }, { -2415, 10, -4 }, { -19556, 10, -4 }, { 19726, 10, -4 }, { 1937, 10, -3 }, { 33744, 10, -4 }, { 18072, 10, -4 }, { -36589, 10, -4 }, { 9026, 10, -4 }, { -4332, 10, -3 }, { 3083, 10, -3 }, { -52198, 10, -4 }, { 25676, 10, -4 } }, z { { 25982, 10, -4 }, { -381, 10, -4 }, { 4643, 10, -4 }, { -2764, 10, -4 }, { 2194, 10, -4 }, { 7014, 10, -4 }, { -1481, 10, -3 }, { 2216, 10, -4 }, { -20322, 10, -4 }, { -12805, 10, -4 }, { 19645, 10, -4 }, { -9, 10, -4 }, { -5454, 10, -4 }, { 17172, 10, -4 }, { 2042, 10, -3 }, { -11766, 10, -4 }, { -2037, 10, -4 }, { 995, 10, -3 }, { -15002, 10, -4 }, { 35206, 10, -4 }, { -13745, 10, -4 }, { -8861, 10, -4 }, { 7973, 10, -4 }, { -21827, 10, -4 }, { -3875, 10, -4 }, { -18756, 10, -4 }, { 3224, 10, -4 }, { -13316, 10, -4 }, { -2251, 10, -4 }, { 1763, 10, -3 }, { 6114, 10, -4 }, { -20522, 10, -4 }, { -17038, 10, -4 }, { 7538, 10, -4 }, { 4615, 10, -4 }, { -19501, 10, -4 }, { -3098, 10, -3 }, { -15021, 10, -4 }, { -16197, 10, -4 }, { 21838, 10, -4 }, { 25257, 10, -4 }, { 24815, 10, -4 }, { 17276, 10, -4 }, { 14881, 10, -4 }, { -19866, 10, -4 }, { 5662, 10, -4 }, { 19122, 10, -4 }, { -17933, 10, -4 }, { 38567, 10, -4 }, { 37121, 10, -4 }, { 41275, 10, -4 }, { -23012, 10, -4 }, { -6464, 10, -4 }, { 15603, 10, -4 }, { -2955, 10, -3 }, { -5436, 10, -4 }, { -24072, 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 "0000341300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 933553, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10165383 225 18050879841904746051", "10764073 3 16748965444652504105", "10871710 139 16095482180509792180", "11421498 54 18271815583667581857", "11582403 64 17604434135988023640", "11725454 13 17458913741807724732", "12160290 23 17687727746877851171", "12293681 160 17916885594059676888", "13009979 54 17556023480699144103", "13149001 5 17700706326355274456", "133893 2 18194136126320296859", "13533116 47 18272081657798559959", "13583140 156 18060431205511375489", "13681431 1 18121218675640250262", "13761468 95 16237095812176791100", "13911987 19 18192734416425072652", "14863182 85 17987502745913004362", "15849732 13 18187069656184558162", "17818456 19 17268354921162250985", "17980427 26 17629449077887460092", "1813 80 17695642757139395359", "18681886 176 18115583888922454164", "20600515 1 17119719584501321478", "20691752 17 18060147560890962856", "21452121 99 18053663865454613738", "21756936 100 16445890901997216676", "22907989 373 17688608468333567526", "23419403 2 17115455755976693738", "23559900 14 18042958784276677455", "238 59 18271810150523175507", "25222932 49 16768966936379232135", "25223398 141 18193833979840200127", "266924 1 17843143414668162992", "298252 57 18041850639564351624", "3060560 45 18333449837580746974", "34797466 226 17968089791115826949", "3633792 109 18342189834657931900", "376196 1 17604720004569189332", "44802255 64 17608685965402727766", "46194498 28 18187644640351740479", "5081480 168 17901400991379937421", "5104073 3 15502646046165067637", "550186 7 16808731894703602454", "5895379 119 17753026329407487525", "6669772 16 17773860077825320896", "81228 2 17330828531332643715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52422, 10, -2 }, { 834, 10, -2 }, { 37, 10, -1 }, { 272, 10, -2 }, { 1351, 10, -2 }, { 497, 10, -2 }, { 169, 10, -2 }, { -506, 10, -2 }, { -526, 10, -2 }, { -394, 10, -2 }, { -21, 10, -2 }, { -94, 10, -2 }, { -209, 10, -2 }, { -14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1111276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2919, 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, 25, 45, 33, 10, 30, 20, 59, 42, 23, 13, 46, 62, 28, 55, 38, 60, 36, 32, 24, 40, 57, 56, 49, 19, 29, 35, 64, 11, 44, 6, 47, 48, 3, 52, 31, 4, 9, 53, 21, 65, 17, 51, 61, 58, 16, 34, 22, 26, 27, 39, 66, 41, 63, 50, 2, 18, 37, 15, 43, 54, 8, 14, 7, 12, 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 { "30", "1 -0.57", "12 -0.14", "13 -0.14", "14 0.45", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.35", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.27", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 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 { "6", "1 1 acceptor", "1 2 cation", "1 20 hydrophobe", "6 12 16 18 21 23 25 rings", "6 13 17 19 22 24 26 rings", "6 2 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 2 } } }