PC-Compound ::= { id { id cid 3554820 }, 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 }, element { s, s, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 16, 14, 26, 16, 25, 27, 9, 11, 14, 12, 15, 16, 9, 13, 12, 14, 10, 12, 13, 17, 18, 20, 21, 19, 29, 22, 30, 22, 31, 23, 32, 24, 33, 34, 25, 35, 25, 36, 37, 38, 39, 28, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 8894, 10, -4 }, { 12979, 10, -4 }, { -19488, 10, -4 }, { -61148, 10, -4 }, { 25137, 10, -4 }, { -10748, 10, -4 }, { 36975, 10, -4 }, { 1544, 10, -4 }, { 24922, 10, -4 }, { 12191, 10, -4 }, { 3852, 10, -3 }, { 1212, 10, -4 }, { 45509, 10, -4 }, { 13164, 10, -4 }, { -23706, 10, -4 }, { -8673, 10, -4 }, { 45369, 10, -4 }, { 59572, 10, -4 }, { 59364, 10, -4 }, { -30161, 10, -4 }, { -29739, 10, -4 }, { 66381, 10, -4 }, { -42765, 10, -4 }, { -4234, 10, -3 }, { -48852, 10, -4 }, { 4518, 10, -4 }, { -6449, 10, -3 }, { -74138, 10, -4 }, { 40318, 10, -4 }, { 65081, 10, -4 }, { 64831, 10, -4 }, { -2552, 10, -3 }, { -24744, 10, -4 }, { 7724, 10, -3 }, { -47605, 10, -4 }, { -47032, 10, -4 }, { 9819, 10, -4 }, { -5765, 10, -4 }, { 4251, 10, -4 }, { -55666, 10, -4 }, { -69178, 10, -4 }, { -77006, 10, -4 }, { -83176, 10, -4 }, { -69638, 10, -4 } }, y { { 32324, 10, -4 }, { -2925, 10, -3 }, { 41887, 10, -4 }, { -8676, 10, -4 }, { -4271, 10, -4 }, { 15206, 10, -4 }, { 14816, 10, -4 }, { -5881, 10, -4 }, { 9633, 10, -4 }, { 15527, 10, -4 }, { -7991, 10, -4 }, { 7866, 10, -4 }, { 4129, 10, -4 }, { -11752, 10, -4 }, { 9071, 10, -4 }, { 2923, 10, -3 }, { -20237, 10, -4 }, { 4184, 10, -4 }, { -20003, 10, -4 }, { 5971, 10, -4 }, { 6254, 10, -4 }, { -7994, 10, -4 }, { -2, 10, -4 }, { 279, 10, -4 }, { -285, 10, -3 }, { -3225, 10, -3 }, { -17321, 10, -4 }, { -279, 10, -2 }, { -29803, 10, -4 }, { 13539, 10, -4 }, { -29398, 10, -4 }, { 8204, 10, -4 }, { 8641, 10, -4 }, { -8081, 10, -4 }, { -2017, 10, -4 }, { -1917, 10, -4 }, { -27351, 10, -4 }, { -28554, 10, -4 }, { -43002, 10, -4 }, { -22506, 10, -4 }, { -11447, 10, -4 }, { -34659, 10, -4 }, { -23269, 10, -4 }, { -33772, 10, -4 } }, z { { 378, 10, -4 }, { 723, 10, -4 }, { -2228, 10, -4 }, { -1639, 10, -4 }, { 675, 10, -4 }, { -48, 10, -3 }, { 89, 10, -3 }, { -43, 10, -4 }, { 53, 10, -3 }, { 57, 10, -4 }, { 1126, 10, -4 }, { -359, 10, -4 }, { 1252, 10, -4 }, { 418, 10, -4 }, { -776, 10, -4 }, { -507, 10, -4 }, { 143, 10, -3 }, { 1708, 10, -4 }, { 1874, 10, -4 }, { 11158, 10, -4 }, { -12997, 10, -4 }, { 2017, 10, -4 }, { 10866, 10, -4 }, { -13289, 10, -4 }, { -1357, 10, -4 }, { -14926, 10, -4 }, { 9209, 10, -4 }, { 4292, 10, -4 }, { 1324, 10, -4 }, { 1815, 10, -4 }, { 2112, 10, -4 }, { 20729, 10, -4 }, { -22349, 10, -4 }, { 2365, 10, -4 }, { 20376, 10, -4 }, { -2284, 10, -3 }, { -2314, 10, -3 }, { -14546, 10, -4 }, { -16884, 10, -4 }, { 13165, 10, -4 }, { 1718, 10, -3 }, { 12397, 10, -4 }, { 197, 10, -4 }, { -3783, 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 "00363E0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025012, 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 { 51158, 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 { "10411042 1 18409449193447112289", "1100329 8 18268988863578220694", "11421498 54 17346043268300548187", "11488393 25 17343790275040018262", "11963148 33 18335976514980811299", "12166972 35 17822013124685834228", "12236239 1 17918274246700543801", "12623949 98 17845667949427270846", "13140716 1 18267586986295166728", "13402501 40 18261395576659415347", "13685833 64 18408886256609974017", "13782708 43 17822289137102363123", "13862211 1 18409449176567228482", "15064986 96 17345765058305909199", "15196674 1 18266456504454888584", "15510800 12 17677904616318657603", "15927050 60 17693378149912386132", "17349148 13 18041006081521778000", "17492 89 18194399983853160906", "17980427 23 17750813064324920332", "19591789 44 18341045204150316868", "20028762 73 18273495680284562342", "20771845 140 16916797318147179663", "21049683 271 18261961871997111253", "21133410 90 17058656381145558275", "21197605 99 18341617057123478790", "21236236 1 18339359639487035832", "21267235 1 18412267225090738422", "21623969 137 18412830183017494038", "21792965 184 18127718004957679049", "22149856 69 18341623602410207489", "23522609 53 18121252884876233325", "23559900 14 18335409145669117757", "23569917 315 18334859360798359066", "2747138 104 18411702093130413856", "283562 15 18336264526886404632", "3178227 256 18340492256785597907", "350125 39 18341048528371166640", "3737641 26 18129668473928624839", "4340502 62 14908184144824415844", "4461854 278 18059868311024536999", "46194498 28 17531523321280740261", "465052 167 18413110584262384638", "474229 33 18412260610709552078", "5104073 3 18196927778555152440", "5309563 4 18409730673266825321", "636775 8 18337399258174546094", "7970288 3 18410011044173619139", "9709674 26 17836362640412648956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56198, 10, -2 }, { 1569, 10, -2 }, { 406, 10, -2 }, { 96, 10, -2 }, { 608, 10, -2 }, { 173, 10, -2 }, { 16, 10, -2 }, { -1267, 10, -2 }, { -279, 10, -2 }, { 19, 10, -1 }, { 41, 10, -2 }, { 96, 10, -2 }, { -27, 10, -2 }, { 74, 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 { 121382, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3127, 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 "2010.05.05" }, value ivec { 1, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 -0.24", "10 0.15", "11 -0.15", "12 0.28", "13 0.23", "14 0.6", "15 0.12", "16 0.58", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.37", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.23", "27 0.28", "29 0.15", "3 -0.38", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 0.29", "6 -0.29", "7 -0.57", "8 -0.62", "9 0.14" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 7 9 cation", "3 5 8 14 cation", "5 1 6 10 12 16 rings", "5 5 7 9 11 13 rings", "6 11 13 17 18 19 22 rings", "6 15 20 21 23 24 25 rings", "6 5 8 9 10 12 14 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }