PC-Compounds ::= { { id { id cid 114864 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 14, bottom 15, below 19, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -44457, 10, -4 }, { -24005, 10, -4 }, { 39024, 10, -4 }, { 31486, 10, -4 }, { 16528, 10, -4 }, { -10946, 10, -4 }, { -25728, 10, -4 }, { 36076, 10, -4 }, { 35239, 10, -4 }, { 869, 10, -3 }, { 10897, 10, -4 }, { -5135, 10, -4 }, { -2929, 10, -4 }, { -33736, 10, -4 }, { -31004, 10, -4 }, { 49775, 10, -4 }, { 33789, 10, -4 }, { 35298, 10, -4 }, { -28243, 10, -4 }, { 25794, 10, -4 }, { 37957, 10, -4 }, { 42659, 10, -4 }, { 41779, 10, -4 }, { 24964, 10, -4 }, { 36494, 10, -4 }, { 13084, 10, -4 }, { 17024, 10, -4 }, { -11208, 10, -4 }, { -729, 10, -3 }, { -30012, 10, -4 }, { -33032, 10, -4 }, { -44356, 10, -4 }, { -47639, 10, -4 } }, y { { -10032, 10, -4 }, { -19114, 10, -4 }, { -4411, 10, -4 }, { 8194, 10, -4 }, { 7393, 10, -4 }, { 5935, 10, -4 }, { 5152, 10, -4 }, { -776, 10, -3 }, { -16299, 10, -4 }, { 2281, 10, -4 }, { 11791, 10, -4 }, { 1549, 10, -4 }, { 11057, 10, -4 }, { 13495, 10, -4 }, { -9233, 10, -4 }, { -2527, 10, -4 }, { 10242, 10, -4 }, { 16907, 10, -4 }, { 8896, 10, -4 }, { -11167, 10, -4 }, { 879, 10, -4 }, { -15849, 10, -4 }, { -24813, 10, -4 }, { -19688, 10, -4 }, { -13895, 10, -4 }, { -1099, 10, -4 }, { 15855, 10, -4 }, { -2449, 10, -4 }, { 14534, 10, -4 }, { 23792, 10, -4 }, { 9294, 10, -4 }, { 13896, 10, -4 }, { -19305, 10, -4 } }, z { { 4113, 10, -4 }, { 531, 10, -4 }, { 362, 10, -4 }, { -4313, 10, -4 }, { -2472, 10, -4 }, { 901, 10, -4 }, { 2719, 10, -4 }, { 15005, 10, -4 }, { -8505, 10, -4 }, { -12695, 10, -4 }, { 9405, 10, -4 }, { -10998, 10, -4 }, { 11102, 10, -4 }, { -7486, 10, -4 }, { 2332, 10, -4 }, { -735, 10, -4 }, { -14854, 10, -4 }, { 1182, 10, -4 }, { 12739, 10, -4 }, { 16574, 10, -4 }, { 21463, 10, -4 }, { 18375, 10, -4 }, { -6302, 10, -4 }, { -6863, 10, -4 }, { -19115, 10, -4 }, { -22035, 10, -4 }, { 17398, 10, -4 }, { -19075, 10, -4 }, { 2043, 10, -3 }, { -784, 10, -3 }, { -17582, 10, -4 }, { -4834, 10, -4 }, { 3782, 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 "0001C0B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 334346, 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 { 30505, 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 { "10465860 250 18272083885699767521", "10498660 4 8214144032056245195", "11132069 177 15410610363439031820", "11543360 7 17967825984648297108", "11769659 78 18260544537130987450", "11796584 16 18334575759136973235", "12251169 10 17060054878225422048", "124424 183 18202276983600822165", "12500047 106 18335693906485038525", "12644460 14 17845655996570124680", "12670546 177 13984958366832545714", "13296908 3 18202004309038201860", "13581323 91 18411984680203064389", "13675066 3 18059849537336259340", "13705890 14 18260550034921403748", "13760787 19 18334863822345186868", "14252887 29 17346887732449257614", "14289901 80 18189054346875352032", "14350558 41 18409738369510538278", "14993402 34 16153426177173977401", "15239191 94 18187363242109512154", "15309172 13 16200434654194781052", "15653759 3 18343864445994474073", "16945 1 16774082881614120108", "177051 138 18413112757784933046", "17834074 16 18409167701221551503", "18186145 218 17967532350550644900", "19026448 4 18335416872225196860", "19026448 5 18113059332984013340", "19422 9 17748544839928157189", "19862831 5 15502367915896170501", "200 152 17531247240940792456", "20281407 28 18344149189404302224", "20281475 54 18271816704506015112", "20645477 70 18335985345548531462", "20671657 53 17385441046277079573", "21501925 9 18060419127087554672", "22485316 2 18040994021158574356", "22854114 59 14764349331638486346", "231179 274 7853574604211708072", "23402539 116 15864345818900273028", "23559900 14 18342739568706371380", "26918003 58 18342731871993121138", "474 4 13182732671689590650", "4990 188 15213299746264963379", "568465 68 16988572362965321379", "58051976 100 18040435469230493885", "76465 3 18129653227232560959", "81228 2 17344650135555013136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 771, 10, -2 }, { 156, 10, -2 }, { 123, 10, -2 }, { 51, 10, -2 }, { 46, 10, -2 }, { 7, 10, -2 }, { 286, 10, -2 }, { 57, 10, -2 }, { 4, 10, -1 }, { 6, 10, -2 }, { -61, 10, -2 }, { -6, 10, -2 }, { 41, 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 { 605093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1722, 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, 5, 7, 3, 8, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.14", "7 0.2" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 8 9 hydrophobe", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }