PC-Compounds ::= { { id { id cid 54750738 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 28, 10, 14, 29, 18, 6, 10, 13, 7, 11, 9, 12, 9, 10, 14, 15, 20, 16, 21, 22, 23, 24, 17, 16, 25, 26, 18, 27, 19, 30, 31, 32 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 3, lbottom 8, right 17, rtop 18, rbottom 27, parity any, 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 }, conformers { { x { { -2593, 10, -4 }, { -5767, 10, -4 }, { -24537, 10, -4 }, { -48508, 10, -4 }, { 15164, 10, -4 }, { 23169, 10, -4 }, { 16947, 10, -4 }, { -5268, 10, -4 }, { 2333, 10, -4 }, { 1285, 10, -4 }, { 37155, 10, -4 }, { 24849, 10, -4 }, { 21725, 10, -4 }, { -19683, 10, -4 }, { 44842, 10, -4 }, { 38689, 10, -4 }, { -27554, 10, -4 }, { -42429, 10, -4 }, { -49819, 10, -4 }, { 42432, 10, -4 }, { 20552, 10, -4 }, { 26888, 10, -4 }, { 28776, 10, -4 }, { 1451, 10, -3 }, { 55621, 10, -4 }, { 44626, 10, -4 }, { -23338, 10, -4 }, { 1281, 10, -4 }, { -34213, 10, -4 }, { -58605, 10, -4 }, { -4354, 10, -3 }, { -52933, 10, -4 } }, y { { -21657, 10, -4 }, { 25631, 10, -4 }, { 9657, 10, -4 }, { 118, 10, -3 }, { 15805, 10, -4 }, { 4003, 10, -4 }, { -8345, 10, -4 }, { 2168, 10, -4 }, { -894, 10, -3 }, { 15524, 10, -4 }, { 4429, 10, -4 }, { -1998, 10, -3 }, { 28647, 10, -4 }, { 2115, 10, -4 }, { -7187, 10, -4 }, { -19401, 10, -4 }, { -4873, 10, -4 }, { -52, 10, -2 }, { -13577, 10, -4 }, { 1375, 10, -3 }, { -29769, 10, -4 }, { 2833, 10, -3 }, { 3074, 10, -3 }, { 36859, 10, -4 }, { -6655, 10, -4 }, { -28471, 10, -4 }, { -1065, 10, -3 }, { -27641, 10, -4 }, { 9007, 10, -4 }, { -18033, 10, -4 }, { -21732, 10, -4 }, { -7265, 10, -4 } }, z { { 4955, 10, -4 }, { -1064, 10, -4 }, { 14015, 10, -4 }, { 5123, 10, -4 }, { -1983, 10, -4 }, { -1239, 10, -4 }, { 1093, 10, -4 }, { 2037, 10, -4 }, { 2723, 10, -4 }, { -458, 10, -4 }, { -2785, 10, -4 }, { 1829, 10, -4 }, { -4425, 10, -4 }, { 3579, 10, -4 }, { -2029, 10, -4 }, { 278, 10, -4 }, { -4668, 10, -4 }, { -3434, 10, -4 }, { -13546, 10, -4 }, { -4605, 10, -4 }, { 3787, 10, -4 }, { -1407, 10, -3 }, { 3681, 10, -4 }, { -4773, 10, -4 }, { -3237, 10, -4 }, { 915, 10, -4 }, { -12849, 10, -4 }, { -1651, 10, -4 }, { 14298, 10, -4 }, { -8791, 10, -4 }, { -17238, 10, -4 }, { -21904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03436E1200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 619921, 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 { 30469, 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 { "10062212 137 18060136561806407487", "10967382 1 18336833078057018968", "11471102 20 18335138717489846846", "11680986 33 18192153904423717554", "11806522 49 18413668015177659523", "12236239 1 18131917066044843771", "12553582 1 18336279959141248538", "13140716 1 18192148416025193088", "13760787 5 18187096030956288844", "13862211 1 18408880716245145562", "14115302 16 17822304499868155910", "14251717 144 18409166627558699294", "14576447 43 18342450491205400671", "14911166 2 18334298682116674134", "15196674 1 18337674105472834464", "15475509 35 14476700614318024445", "15536298 74 18271805752397400136", "15848700 24 18410008823759338438", "15848702 151 18129668499645531655", "16945 1 18335430079750460592", "17357779 13 18040426677290216013", "17862501 102 18202282493943486651", "18186145 218 17530960298396769979", "18222031 100 18341888572080981886", "200 152 18343581850236981979", "20612939 158 18335982060257239885", "20645477 70 18261109733310132513", "21029758 11 18410573972614988288", "21267235 1 18338807727778718350", "21634736 98 18341609377494587358", "221357 26 18262502746535354605", "221490 88 18191028004817983867", "2334 1 17832434463898623088", "23402539 116 18341888554695397550", "23557571 272 15123244195147840137", "23559900 14 18338234985484140856", "2748010 2 17975709599305210584", "2871803 45 18261671484962604862", "29717793 49 18060414738353515919", "3286 77 17704346671736234128", "34934 24 18337669832296990018", "5104073 3 18412263895942549665", "602551 16 15553874611330222167", "7364860 26 18340769346885711152", "7471813 234 18130497604664883701", "77492 1 18060427932287437377", "9981440 41 17404852039286910776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36255, 10, -2 }, { 886, 10, -2 }, { 251, 10, -2 }, { 85, 10, -2 }, { 709, 10, -2 }, { 11, 10, -1 }, { 1, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { -18, 10, -1 }, { 17, 10, -2 }, { 72, 10, -2 }, { -4, 10, -2 }, { -92, 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 { 780508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 10, 7, 4, 6, 5, 9, 3, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.53", "10 0.62", "11 -0.15", "12 -0.15", "13 0.3", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.49", "19 0.06", "2 -0.57", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "4 -0.57", "5 -0.48", "6 0.12", "7 0.03", "8 0.01", "9 0.05" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 18 } } }