PC-Compounds ::= { { id { id cid 3237092 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 13, 14, 11, 31, 11, 7, 10, 20, 7, 8, 9, 18, 11, 19, 21, 22, 23, 24, 25, 26, 12, 27, 28, 13, 14, 15, 16, 17, 29, 17, 30, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 11, below 19, parity any, 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 }, conformers { { x { { -11729, 10, -4 }, { -18395, 10, -4 }, { 2641, 10, -3 }, { 24459, 10, -4 }, { 7027, 10, -4 }, { 30456, 10, -4 }, { 2079, 10, -3 }, { 30897, 10, -4 }, { 44611, 10, -4 }, { -2118, 10, -4 }, { 24041, 10, -4 }, { -16301, 10, -4 }, { -21347, 10, -4 }, { -24299, 10, -4 }, { -345, 10, -2 }, { -37451, 10, -4 }, { -42551, 10, -4 }, { 26856, 10, -4 }, { 21203, 10, -4 }, { 4436, 10, -4 }, { 20915, 10, -4 }, { 35187, 10, -4 }, { 37095, 10, -4 }, { 49175, 10, -4 }, { 51061, 10, -4 }, { 44477, 10, -4 }, { -1285, 10, -4 }, { 351, 10, -4 }, { -38627, 10, -4 }, { -43859, 10, -4 }, { 28438, 10, -4 }, { -52791, 10, -4 } }, y { { -25963, 10, -4 }, { 2698, 10, -3 }, { -8017, 10, -4 }, { -18914, 10, -4 }, { 4604, 10, -4 }, { 10404, 10, -4 }, { 5272, 10, -4 }, { 1885, 10, -4 }, { 12465, 10, -4 }, { 1178, 10, -4 }, { -8476, 10, -4 }, { 444, 10, -4 }, { -11624, 10, -4 }, { 11837, 10, -4 }, { -12306, 10, -4 }, { 11153, 10, -4 }, { -919, 10, -4 }, { 20341, 10, -4 }, { 12537, 10, -4 }, { 13648, 10, -4 }, { 539, 10, -4 }, { -8, 10, -1 }, { 6741, 10, -4 }, { 2958, 10, -4 }, { 17095, 10, -4 }, { 1904, 10, -3 }, { 8416, 10, -4 }, { -8308, 10, -4 }, { -21634, 10, -4 }, { 19934, 10, -4 }, { -16894, 10, -4 }, { -1451, 10, -4 } }, z { { -2242, 10, -4 }, { 8979, 10, -4 }, { 2107, 10, -3 }, { 1314, 10, -4 }, { -2874, 10, -4 }, { -8927, 10, -4 }, { 2025, 10, -4 }, { -21662, 10, -4 }, { -3436, 10, -4 }, { 7905, 10, -4 }, { 7672, 10, -4 }, { 2943, 10, -4 }, { -1815, 10, -4 }, { 3145, 10, -4 }, { -6413, 10, -4 }, { -1453, 10, -4 }, { -6231, 10, -4 }, { -11966, 10, -4 }, { 10264, 10, -4 }, { -6819, 10, -4 }, { -25943, 10, -4 }, { -19765, 10, -4 }, { -29282, 10, -4 }, { -488, 10, -4 }, { -1098, 10, -3 }, { 5319, 10, -4 }, { 16106, 10, -4 }, { 12779, 10, -4 }, { -10172, 10, -4 }, { -138, 10, -3 }, { 24717, 10, -4 }, { -9811, 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 "003164E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 362044, 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 { 3558, 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 { "10498660 4 18341614832229478309", "11640471 11 18040441022396425846", "12173636 292 18411981326076478909", "12236239 1 18186515510249520017", "12553582 1 18198897214001716471", "12788726 201 18202006503983288049", "13296908 3 15697997410014233825", "13538477 17 18336540607542180362", "14144814 61 18409730655617418769", "15279307 12 18260831513955945394", "15442244 35 18193837042167290778", "15669948 3 18341044215870248775", "15775835 57 18186802491110534213", "16752209 62 18271240530622394633", "16945 1 18272368681076354123", "1813 80 17461429227593265138", "18186145 218 17489868220029736955", "19862831 5 18408328799751010204", "20279233 1 16773793705834595374", "20510252 161 18201726145634484865", "20523700 14 18410292553198571966", "20645476 183 18187928434320841543", "20645477 70 17604141545462157106", "20871999 31 18201725080456266893", "21486144 27 15357698586881766651", "2255824 54 17531246119754147826", "23402539 116 18343579663740159869", "23526113 38 17131286696329267334", "23557571 272 17988644124691785649", "23559900 14 18060421287820173084", "23598291 2 18115307752826884386", "2748010 2 16462201666730327369", "2838139 119 16663431193334777709", "3082319 5 18334296461196465353", "312423 11 18187937114085353699", "474 4 17313108609103486980", "58051976 378 18343584062023781324", "6049 1 16558750087628927632", "633830 44 17604150311991100163", "7615 1 18261107418265004240", "77492 1 18186515488758865945", "8030462 33 18334863822160531488", "81228 2 17775012254184162985", "9709674 26 18272941547840548726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33687, 10, -2 }, { 798, 10, -2 }, { 23, 10, -1 }, { 134, 10, -2 }, { 175, 10, -2 }, { 8, 10, -2 }, { 6, 10, -2 }, { -135, 10, -2 }, { 213, 10, -2 }, { -122, 10, -2 }, { -36, 10, -2 }, { 144, 10, -2 }, { 8, 10, -2 }, { -102, 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 { 668751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2018, 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 "2012.02.08" }, value ivec { 1, 27, 24, 7, 14, 12, 17, 13, 10, 21, 8, 11, 9, 3, 19, 25, 28, 18, 23, 20, 4, 16, 29, 5, 6, 22, 2, 31, 26, 15, 30 } } } } }, 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", "10 0.41", "11 0.66", "12 -0.14", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.18", "20 0.36", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "32 0.15", "4 -0.57", "5 -0.9", "7 0.33" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 11 anion", "3 6 8 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }