PC-Compounds ::= { { id { id cid 3045414 }, 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 }, element { cl, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 12, 7, 31, 16, 34, 5, 6, 17, 8, 9, 10, 7, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 12, 13, 14, 15, 30, 16, 32, 16, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 11, below 20, 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, 34 }, conformers { { x { { -11596, 10, -4 }, { 4168, 10, -4 }, { -49282, 10, -4 }, { 26663, 10, -4 }, { 36898, 10, -4 }, { 13359, 10, -4 }, { 2608, 10, -4 }, { 50708, 10, -4 }, { 35349, 10, -4 }, { 35051, 10, -4 }, { -11312, 10, -4 }, { -1829, 10, -3 }, { -16812, 10, -4 }, { -31107, 10, -4 }, { -29628, 10, -4 }, { -36776, 10, -4 }, { 27628, 10, -4 }, { 11382, 10, -4 }, { 11861, 10, -4 }, { 3797, 10, -4 }, { 5219, 10, -3 }, { 58707, 10, -4 }, { 52017, 10, -4 }, { 26785, 10, -4 }, { 3456, 10, -3 }, { 44169, 10, -4 }, { 34104, 10, -4 }, { 43805, 10, -4 }, { 26445, 10, -4 }, { -11423, 10, -4 }, { 13305, 10, -4 }, { -36761, 10, -4 }, { -3392, 10, -3 }, { -51611, 10, -4 } }, y { { 26053, 10, -4 }, { -12798, 10, -4 }, { -2594, 10, -4 }, { -409, 10, -4 }, { 134, 10, -4 }, { -501, 10, -4 }, { -1026, 10, -4 }, { 102, 10, -4 }, { -12192, 10, -4 }, { 12924, 10, -4 }, { -1124, 10, -4 }, { 10672, 10, -4 }, { -1341, 10, -3 }, { 10179, 10, -4 }, { -13902, 10, -4 }, { -2108, 10, -4 }, { 7612, 10, -4 }, { 8378, 10, -4 }, { -9365, 10, -4 }, { 7308, 10, -4 }, { -8906, 10, -4 }, { 384, 10, -4 }, { 8796, 10, -4 }, { -11631, 10, -4 }, { -21423, 10, -4 }, { -13296, 10, -4 }, { 21784, 10, -4 }, { 14569, 10, -4 }, { 12581, 10, -4 }, { -2274, 10, -3 }, { -12876, 10, -4 }, { 19318, 10, -4 }, { -23533, 10, -4 }, { -11878, 10, -4 } }, z { { 7057, 10, -4 }, { 18858, 10, -4 }, { -11228, 10, -4 }, { 5864, 10, -4 }, { -4626, 10, -4 }, { 21, 10, -4 }, { 10945, 10, -4 }, { 2015, 10, -4 }, { -13598, 10, -4 }, { -12878, 10, -4 }, { 5017, 10, -4 }, { 2994, 10, -4 }, { 1702, 10, -4 }, { -2489, 10, -4 }, { -3779, 10, -4 }, { -5875, 10, -4 }, { 12088, 10, -4 }, { -6052, 10, -4 }, { -6222, 10, -4 }, { 17948, 10, -4 }, { 8088, 10, -4 }, { -5473, 10, -4 }, { 8565, 10, -4 }, { -20399, 10, -4 }, { -7731, 10, -4 }, { -20033, 10, -4 }, { -6488, 10, -4 }, { -19286, 10, -4 }, { -19639, 10, -4 }, { 3057, 10, -4 }, { 22189, 10, -4 }, { -4164, 10, -4 }, { -6413, 10, -4 }, { -12955, 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 "002E782600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 360528, 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 { 35522, 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 71 18342452677517599977", "11543360 7 18342742961340190692", "12119455 92 15140957357161548698", "14252887 29 13830137200183399758", "14911166 2 18411408536690235047", "15295992 7 13984670290823339148", "15775835 57 17240480312342603910", "17134986 127 17402617342312578653", "17959699 21 18040149626130105925", "1813 80 14117529774097104168", "18186145 218 17749114400163145300", "187816 3 18335417980558432555", "192875 21 18259987080789384684", "19862831 5 18259703410524716182", "200 152 18411135848720811276", "20279233 1 17846781819230624958", "20300324 65 18413390929810681704", "20361792 2 14189569702686337778", "20374829 77 17917422146990882111", "20645464 45 12612754597104351833", "20645476 183 17968087642957425867", "20645477 70 17131558241494661750", "20671657 53 17131837564286412536", "20871999 31 18342450422907858517", "22094290 60 18202565059926286561", "22485316 2 16487255465071842206", "228727 97 18334010571257248873", "22926399 37 17821728342821571581", "23402539 116 18341608192088764860", "23402655 69 18187086152621315516", "23557571 272 18131064914162955240", "23559900 14 18340202003233526160", "23598291 2 17973439906272941066", "2748010 2 17904462345574213651", "2838139 119 16443885195213746735", "3082319 5 18341618092267813918", "4028521 119 18186800266317637413", "465052 167 12966841412250780085", "474 4 17385444314994955450", "5262128 65 18340507619968206700", "58051976 378 18343585144529762670", "9709674 26 18201167563657717286", "9971528 1 17967813834987338500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31442, 10, -2 }, { 91, 10, -1 }, { 177, 10, -2 }, { 126, 10, -2 }, { 454, 10, -2 }, { 92, 10, -2 }, { 15, 10, -2 }, { -106, 10, -2 }, { -363, 10, -2 }, { -86, 10, -2 }, { 5, 10, -2 }, { 42, 10, -2 }, { -2, 10, -1 }, { -26, 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 { 631573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 188, 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 "2012.02.08" }, value ivec { 1, 17, 15, 3, 6, 11, 14, 5, 16, 10, 12, 4, 13, 2, 8, 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 { "19", "1 -0.18", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.36", "2 -0.68", "3 -0.53", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.45", "4 -0.9", "5 0.27", "6 0.27", "7 0.42" } }, { 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "4 5 8 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }