PC-Compound ::= { id { id cid 87270 }, 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 }, element { n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 5, 6, 12, 10, 29, 30, 4, 5, 7, 6, 8, 9, 11, 10, 15, 16, 13, 17, 18, 19, 20, 21, 22, 14, 23, 24, 25, 26, 14, 27, 28 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -7403, 10, -4 }, { 4272, 10, -3 }, { 8651, 10, -4 }, { -3626, 10, -4 }, { 6006, 10, -4 }, { -13536, 10, -4 }, { 21875, 10, -4 }, { -727, 10, -3 }, { 15121, 10, -4 }, { 29596, 10, -4 }, { -26962, 10, -4 }, { -14173, 10, -4 }, { -20661, 10, -4 }, { -30339, 10, -4 }, { 20614, 10, -4 }, { 27909, 10, -4 }, { 146, 10, -4 }, { 25625, 10, -4 }, { 13523, 10, -4 }, { 13582, 10, -4 }, { 23843, 10, -4 }, { 30928, 10, -4 }, { -34585, 10, -4 }, { -13529, 10, -4 }, { -9425, 10, -4 }, { -24612, 10, -4 }, { -23529, 10, -4 }, { -4068, 10, -3 }, { 41621, 10, -4 }, { 47236, 10, -4 } }, y { { 15872, 10, -4 }, { -14221, 10, -4 }, { 1111, 10, -4 }, { -5946, 10, -4 }, { 14502, 10, -4 }, { 3548, 10, -4 }, { -486, 10, -3 }, { -19539, 10, -4 }, { 26136, 10, -4 }, { -8618, 10, -4 }, { 112, 10, -4 }, { 28459, 10, -4 }, { -23124, 10, -4 }, { -13432, 10, -4 }, { -1382, 10, -3 }, { 2044, 10, -4 }, { -27225, 10, -4 }, { 23072, 10, -4 }, { 31943, 10, -4 }, { 32707, 10, -4 }, { -15893, 10, -4 }, { 245, 10, -4 }, { 7548, 10, -4 }, { 30698, 10, -4 }, { 3635, 10, -3 }, { 27709, 10, -4 }, { -33594, 10, -4 }, { -16442, 10, -4 }, { -22647, 10, -4 }, { -17129, 10, -4 } }, z { { 731, 10, -4 }, { 3529, 10, -4 }, { -3402, 10, -4 }, { -2, 10, -1 }, { -1672, 10, -4 }, { 589, 10, -4 }, { -6214, 10, -4 }, { -2689, 10, -4 }, { -21, 10, -2 }, { 6561, 10, -4 }, { 2534, 10, -4 }, { 3084, 10, -4 }, { -76, 10, -3 }, { 1809, 10, -4 }, { -12434, 10, -4 }, { -12248, 10, -4 }, { -4669, 10, -4 }, { -1912, 10, -4 }, { -11243, 10, -4 }, { 6523, 10, -4 }, { 12408, 10, -4 }, { 12868, 10, -4 }, { 4587, 10, -4 }, { 1376, 10, -3 }, { -2794, 10, -4 }, { -35, 10, -4 }, { -1271, 10, -4 }, { 3288, 10, -4 }, { -2098, 10, -4 }, { 1219, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000154E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 191889, 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 { 25463, 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 { "10130415 120 18336830883028251811", "10967382 1 17979357791348963191", "11578080 2 17532067489489869356", "12202030 40 16589437603421113659", "12423570 1 17318191423324703613", "13140716 1 18339932601187929387", "13380535 76 17978507534043296741", "15375462 189 18186804694650621698", "15442244 35 18339646740938865395", "16945 1 18340497676939178415", "17804303 29 18343304738904911002", "193761 8 18411140272347774197", "20510252 161 18128534869034757800", "20645477 70 18122057873959654343", "20711985 365 18410011035404005069", "20871998 184 18272366426129106470", "21501502 16 18196940087414203951", "21650355 55 18265319626315959224", "2297311 6 18342186518969546414", "232386 152 18408609171153526814", "2334 1 18124038085573207247", "23402539 116 18270949142913899669", "23419403 2 17700940397672704049", "23463225 33 18339364196198819415", "23552423 10 17975420431593589151", "23557571 272 18200604605715273870", "23559900 14 17839753569629883862", "23598294 1 18191861224278271466", "257057 1 18196924676892301807", "2748010 2 18268433606259373237", "43471831 8 17761488488869637200", "58807428 26 17689438187200654330", "7364860 26 18124597732749544840", "81228 2 18340496551430886987", "90316 7 18117268156579789504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 479, 10, -2 }, { 303, 10, -2 }, { 71, 10, -2 }, { 281, 10, -2 }, { 172, 10, -2 }, { 0, 10, 0 }, { -316, 10, -2 }, { 78, 10, -2 }, { -16, 10, -2 }, { 11, 10, -2 }, { 16, 10, -2 }, { -5, 10, -2 }, { -44, 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 { 592223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 0.05", "10 0.27", "11 -0.15", "12 0.26", "13 -0.15", "14 -0.15", "17 0.15", "2 -0.99", "23 0.15", "27 0.15", "28 0.15", "29 0.36", "3 -0.18", "30 0.36", "5 -0.33", "6 -0.15", "7 0.18", "8 -0.15", "9 0.18" } }, { 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 { 2, 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 { "5", "1 1 cation", "1 2 cation", "1 2 donor", "5 1 3 4 5 6 rings", "6 4 6 8 11 13 14 rings" } } }, count { heavy-atom 14, 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 } }