PC-Compounds ::= { { id { id cid 70262069 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 21, 15, 8, 10, 15, 7, 11, 26, 6, 7, 9, 8, 22, 23, 10, 24, 25, 11, 12, 13, 14, 16, 27, 17, 28, 18, 29, 19, 18, 20, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 3, lbottom 7, right 13, rtop 28, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -52949, 10, -4 }, { 46222, 10, -4 }, { 25298, 10, -4 }, { -1939, 10, -4 }, { -3159, 10, -4 }, { 2145, 10, -4 }, { 5562, 10, -4 }, { 16028, 10, -4 }, { -16419, 10, -4 }, { 19832, 10, -4 }, { -15381, 10, -4 }, { -29236, 10, -4 }, { 27087, 10, -4 }, { -26584, 10, -4 }, { 38943, 10, -4 }, { -4052, 10, -3 }, { 211, 10, -2 }, { -39192, 10, -4 }, { 44932, 10, -4 }, { 31866, 10, -4 }, { -53636, 10, -4 }, { -4539, 10, -4 }, { 3022, 10, -4 }, { 15044, 10, -4 }, { 20587, 10, -4 }, { 529, 10, -4 }, { -2966, 10, -3 }, { 37923, 10, -4 }, { -25565, 10, -4 }, { 15024, 10, -4 }, { 15999, 10, -4 }, { -48058, 10, -4 }, { 55674, 10, -4 }, { 40516, 10, -4 }, { 43414, 10, -4 }, { 38417, 10, -4 }, { 27309, 10, -4 }, { 38107, 10, -4 }, { -64242, 10, -4 }, { -49378, 10, -4 }, { -4915, 10, -3 } }, y { { -5665, 10, -4 }, { -6813, 10, -4 }, { -10787, 10, -4 }, { 14447, 10, -4 }, { -7584, 10, -4 }, { -21333, 10, -4 }, { 3035, 10, -4 }, { -21963, 10, -4 }, { -2556, 10, -4 }, { 2367, 10, -4 }, { 11317, 10, -4 }, { -8364, 10, -4 }, { 13691, 10, -4 }, { 19678, 10, -4 }, { -1337, 10, -3 }, { -112, 10, -4 }, { 27384, 10, -4 }, { 1369, 10, -3 }, { -25338, 10, -4 }, { 3812, 10, -3 }, { -19841, 10, -4 }, { -28637, 10, -4 }, { -2389, 10, -3 }, { -21532, 10, -4 }, { -31594, 10, -4 }, { 24036, 10, -4 }, { -19137, 10, -4 }, { 13258, 10, -4 }, { 30427, 10, -4 }, { 28979, 10, -4 }, { 295, 10, -2 }, { 19968, 10, -4 }, { -23731, 10, -4 }, { -26707, 10, -4 }, { -34304, 10, -4 }, { 37457, 10, -4 }, { 48078, 10, -4 }, { 37243, 10, -4 }, { -22534, 10, -4 }, { -24959, 10, -4 }, { -23195, 10, -4 } }, z { { -1001, 10, -4 }, { -8989, 10, -4 }, { 1041, 10, -4 }, { 1569, 10, -4 }, { -559, 10, -4 }, { -1785, 10, -4 }, { 499, 10, -4 }, { 4845, 10, -4 }, { -248, 10, -4 }, { 558, 10, -4 }, { 1106, 10, -4 }, { -966, 10, -4 }, { 265, 10, -4 }, { 179, 10, -3 }, { -1496, 10, -4 }, { -308, 10, -4 }, { -128, 10, -4 }, { 1053, 10, -4 }, { 5542, 10, -4 }, { -396, 10, -4 }, { -239, 10, -3 }, { 2892, 10, -4 }, { -12413, 10, -4 }, { 15773, 10, -4 }, { 2351, 10, -4 }, { 2981, 10, -4 }, { -2016, 10, -4 }, { 735, 10, -4 }, { 2847, 10, -4 }, { -9094, 10, -4 }, { 9331, 10, -4 }, { 1556, 10, -4 }, { 6872, 10, -4 }, { 15448, 10, -4 }, { -521, 10, -4 }, { 8364, 10, -4 }, { -435, 10, -4 }, { -9358, 10, -4 }, { -2786, 10, -4 }, { 6308, 10, -4 }, { -11804, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04301D3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819131, 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 { 4078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18117831334024000605", "10366900 7 17822297863758392923", "10411042 1 18338233739891286626", "10616163 171 18341613685974662431", "10967382 1 18338797943531877809", "11680986 33 18189906485434333216", "11806522 49 18408887304271115031", "12403259 226 18335977588737757949", "12403259 415 18113613495930154509", "12403260 363 18412823577689627889", "12916754 54 18411138039528860449", "13140716 1 18341613676957395249", "138480 1 18410292480611655536", "13862211 1 18337388232487133722", "13955234 65 18339923843633880352", "15042514 8 17761770672679144274", "15196674 1 18411136905061213427", "15442244 35 18411700941657594200", "15536298 74 18342737429401448192", "1601671 61 18196936574162467826", "16945 1 18337099056200817032", "17492 89 18410571808030806739", "18681886 176 18341888580908403986", "19591789 44 18411981386163770695", "200 152 18271522018526361059", "20028762 73 18201714076740343607", "20645477 70 18410290345664243199", "21267235 1 18411989044317481655", "21709351 56 18339635655712696893", "221490 88 18408610287628550955", "22182313 1 18041820892151719068", "2255824 54 18410293618766939236", "23366157 5 18186801417917667512", "23402539 116 18198052587250215790", "23558518 356 17755299316600175410", "23559900 14 18411408493440265081", "2871803 45 18335413587144706655", "312423 11 18272100408781885409", "3286 77 18334574620648334446", "335352 9 18266740186717722661", "350125 39 18411420609237136201", "3886686 26 16244875506332498778", "4214541 1 18339079290107637641", "4409770 3 17322661977843087244", "474 4 18042687397756678020", "5104073 3 18342178869263111985", "5312544 6 18265613358633518893", "59755656 215 18337675342729832324", "67856867 119 18411694430492415776", "7364860 26 18412545444424664576", "9709674 26 18335703879414950155", "9981440 41 17833261300953886200", "9999458 23 18334857238134013430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 991, 10, -2 }, { 346, 10, -2 }, { 67, 10, -2 }, { 622, 10, -2 }, { 2, 10, 0 }, { 1, 10, -2 }, { -354, 10, -2 }, { 6, 10, -1 }, { -367, 10, -2 }, { -18, 10, -2 }, { -2, 10, -1 }, { -8, 10, -2 }, { -49, 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 { 888367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 6, 10, 5, 4, 2, 3, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 0.15", "11 -0.15", "12 -0.15", "13 -0.29", "14 -0.15", "15 0.57", "16 0.08", "17 0.14", "18 -0.15", "19 0.06", "2 -0.57", "21 0.28", "26 0.27", "27 0.15", "28 0.15", "29 0.15", "3 -0.47", "32 0.15", "4 0.03", "5 -0.18", "6 0.18", "7 -0.2", "8 0.3" } }, { 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 { 36, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 4 cation", "1 4 donor", "5 4 5 7 9 11 rings", "6 3 5 6 7 8 10 rings", "6 9 11 12 14 16 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }