PC-Compounds ::= { { id { id cid 5661014 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15 }, aid2 { 9, 14, 16, 30, 14, 5, 6, 17, 18, 8, 19, 20, 7, 10, 9, 11, 12, 21, 22, 13, 14, 23, 15, 24, 25, 26, 27, 16, 28, 16, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 15963, 10, -4 }, { 3924, 10, -3 }, { 4948, 10, -4 }, { -21048, 10, -4 }, { -29394, 10, -4 }, { -8251, 10, -4 }, { 3829, 10, -4 }, { -42534, 10, -4 }, { 15582, 10, -4 }, { -7596, 10, -4 }, { 4278, 10, -4 }, { -5112, 10, -3 }, { 27494, 10, -4 }, { 4728, 10, -4 }, { 16146, 10, -4 }, { 27734, 10, -4 }, { -26943, 10, -4 }, { -19322, 10, -4 }, { -23786, 10, -4 }, { -31566, 10, -4 }, { -48164, 10, -4 }, { -40461, 10, -4 }, { -16344, 10, -4 }, { -4475, 10, -4 }, { -60452, 10, -4 }, { -53657, 10, -4 }, { -4591, 10, -3 }, { 36471, 10, -4 }, { 16181, 10, -4 }, { 37572, 10, -4 } }, y { { 18467, 10, -4 }, { -23178, 10, -4 }, { 38506, 10, -4 }, { -355, 10, -4 }, { -4682, 10, -4 }, { 623, 10, -3 }, { -1877, 10, -4 }, { -11082, 10, -4 }, { 4523, 10, -4 }, { 19471, 10, -4 }, { -15769, 10, -4 }, { -15108, 10, -4 }, { -2428, 10, -4 }, { 26369, 10, -4 }, { -22874, 10, -4 }, { -16213, 10, -4 }, { 6821, 10, -4 }, { -8685, 10, -4 }, { -11839, 10, -4 }, { 398, 10, -3 }, { -4058, 10, -4 }, { -1994, 10, -3 }, { 25751, 10, -4 }, { -21474, 10, -4 }, { -19675, 10, -4 }, { -6405, 10, -4 }, { -22371, 10, -4 }, { 2862, 10, -4 }, { -33649, 10, -4 }, { -32603, 10, -4 } }, z { { 3044, 10, -4 }, { 3422, 10, -4 }, { 2908, 10, -4 }, { -9229, 10, -4 }, { 2785, 10, -4 }, { -4975, 10, -4 }, { -2923, 10, -4 }, { -1706, 10, -4 }, { 1034, 10, -4 }, { -2987, 10, -4 }, { -4715, 10, -4 }, { 1018, 10, -3 }, { 3197, 10, -4 }, { 1184, 10, -4 }, { -2585, 10, -4 }, { 1366, 10, -4 }, { -15117, 10, -4 }, { -16126, 10, -4 }, { 8923, 10, -4 }, { 9166, 10, -4 }, { -7963, 10, -4 }, { -7821, 10, -4 }, { -4394, 10, -4 }, { -7674, 10, -4 }, { 6739, 10, -4 }, { 16316, 10, -4 }, { 16499, 10, -4 }, { 6274, 10, -4 }, { -4031, 10, -4 }, { 169, 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 "0056615600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 393484, 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 { 25398, 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 { "10493431 412 17909822477181001624", "108231 29 18335137579070708643", "10967382 1 18339635758686319118", "12032990 46 18338796715287399230", "12532896 13 17044289771121388908", "12553582 1 18341607114031167134", "12824470 246 17387683917033416426", "13140716 1 18268987588105237952", "13533116 47 18265341788869920411", "14787075 74 18186522146106244450", "14790565 3 18049450532239213717", "15422964 175 18268147565458607607", "15475509 84 17987810605216583433", "15501101 241 18261673778754540717", "16945 1 18267850864827866988", "193761 8 17546436139137289980", "19591789 44 17688313808102546236", "20645477 70 18191568943501538519", "20871998 22 18411135822734742541", "21029758 27 18411699859536566046", "21041028 32 18341332210538736405", "221490 88 18335420179618728255", "2255824 54 18196938983528487717", "2334 1 18340476807756728468", "23559900 14 16976732487705652750", "2748010 2 18196911345482789068", "3091708 16 9212074026614627096", "31174 14 18336261361922255429", "33824 294 18121498218240133507", "3421961 26 18410012173812879867", "458136 41 17975421527000523997", "5104073 3 18053931863283522890", "54173680 148 17906732501461060286", "5493415 88 18336539430684010151", "57672749 33 18342454893420109601", "58807428 26 17837470209800337048", "7364860 26 18267304411928082525", "81228 2 17907851808414080277", "8809292 202 18119526539997908735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 669, 10, -2 }, { 339, 10, -2 }, { 8, 10, -1 }, { 838, 10, -2 }, { 28, 10, -1 }, { 1, 10, -2 }, { -614, 10, -2 }, { -191, 10, -2 }, { -221, 10, -2 }, { -36, 10, -2 }, { 43, 10, -2 }, { -1, 10, -1 }, { 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 { 65923, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 175, 10, 0 } } } } }, 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 { 2, 5, 1, 6, 7, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 -0.14", "11 -0.15", "13 -0.15", "14 0.71", "15 -0.15", "16 0.08", "2 -0.53", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.45", "4 0.14", "6 -0.17", "7 0.03", "9 0.08" } }, { 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 { 3, 10, 0 } }, { 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 { "5", "1 12 hydrophobe", "1 2 donor", "1 3 acceptor", "6 1 6 7 9 10 14 rings", "6 7 9 11 13 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }