PC-Compounds ::= { { id { id cid 102858 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 12, 29, 12, 5, 6, 13, 14, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 11, 23, 24, 12, 25, 26, 27, 28 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 12, below 25, 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 }, conformers { { x { { -40551, 10, -4 }, { -14756, 10, -4 }, { -35068, 10, -4 }, { 7351, 10, -4 }, { 20729, 10, -4 }, { -4124, 10, -4 }, { 31557, 10, -4 }, { -17652, 10, -4 }, { 44914, 10, -4 }, { -22983, 10, -4 }, { 55827, 10, -4 }, { -25244, 10, -4 }, { 8854, 10, -4 }, { 4456, 10, -4 }, { 19177, 10, -4 }, { 24159, 10, -4 }, { -1238, 10, -4 }, { -5299, 10, -4 }, { 28414, 10, -4 }, { 32772, 10, -4 }, { -24829, 10, -4 }, { -16702, 10, -4 }, { 43816, 10, -4 }, { 4797, 10, -3 }, { -16883, 10, -4 }, { 57402, 10, -4 }, { 53231, 10, -4 }, { 65278, 10, -4 }, { -16158, 10, -4 } }, y { { -9316, 10, -4 }, { 18423, 10, -4 }, { 13113, 10, -4 }, { -7888, 10, -4 }, { -3708, 10, -4 }, { -10221, 10, -4 }, { -718, 10, -4 }, { -13839, 10, -4 }, { 2506, 10, -4 }, { -3463, 10, -4 }, { 5111, 10, -4 }, { 10001, 10, -4 }, { -17056, 10, -4 }, { -133, 10, -4 }, { 5185, 10, -4 }, { -11699, 10, -4 }, { -18327, 10, -4 }, { -131, 10, -3 }, { 7704, 10, -4 }, { -9395, 10, -4 }, { -15337, 10, -4 }, { -23529, 10, -4 }, { 11321, 10, -4 }, { -5832, 10, -4 }, { -2463, 10, -4 }, { -3657, 10, -4 }, { 13594, 10, -4 }, { 7411, 10, -4 }, { 27066, 10, -4 } }, z { { -12461, 10, -4 }, { -1337, 10, -4 }, { 7178, 10, -4 }, { 254, 10, -4 }, { 6429, 10, -4 }, { 10137, 10, -4 }, { -3958, 10, -4 }, { 3884, 10, -4 }, { 2755, 10, -4 }, { -594, 10, -3 }, { -7508, 10, -4 }, { 566, 10, -4 }, { -5585, 10, -4 }, { -692, 10, -3 }, { 12661, 10, -4 }, { 13116, 10, -4 }, { 16949, 10, -4 }, { 16424, 10, -4 }, { -10236, 10, -4 }, { -10555, 10, -4 }, { 1206, 10, -3 }, { -1185, 10, -4 }, { 9177, 10, -4 }, { 9182, 10, -4 }, { -14955, 10, -4 }, { -13871, 10, -4 }, { -13922, 10, -4 }, { -249, 10, -3 }, { 3086, 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 "000191CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 62227, 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 { 35595, 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 { "10014705 185 17095520746860928846", "14123260 362 18113626689826672124", "15501527 24 18334848463579189751", "15775835 57 18336828580825418105", "17834072 32 18116148870437714980", "187816 3 18261664961303070679", "1986462 14 17847059982386487382", "20112054 13 14851880357299289146", "20300324 65 18343299283958653103", "20645477 56 18411143532354136738", "20645477 70 16630257948330000678", "20767249 213 16226040115474275983", "20871999 31 17847056692562981423", "22169311 14 11963391842833707990", "22926399 37 17894619358151952119", "22959321 60 13984662577251842958", "23048698 100 17022890238603377834", "23402539 116 18411974797668264135", "23402655 69 18341327786590526829", "23557571 272 17846504746130954852", "3086196 2 12324257052744237377", "4028521 119 18260537922691499773", "57265010 4 11602817986646046591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24116, 10, -2 }, { 1024, 10, -2 }, { 144, 10, -2 }, { 105, 10, -2 }, { 1233, 10, -2 }, { 44, 10, -2 }, { -1, 10, -1 }, { 15, 10, -1 }, { -339, 10, -2 }, { -149, 10, -2 }, { 17, 10, -2 }, { -4, 10, -1 }, { -17, 10, -2 }, { -72, 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 { 429019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1581, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 11, 149, 70, 64, 143, 65, 151, 36, 126, 58, 121, 39, 140, 5, 19, 138, 81, 104, 44, 3, 142, 123, 73, 150, 69, 119, 147, 133, 83, 17, 115, 57, 14, 120, 30, 61, 21, 112, 10, 25, 99, 72, 9, 128, 24, 111, 108, 91, 46, 125, 31, 50, 16, 106, 42, 12, 141, 107, 71, 32, 52, 145, 132, 38, 127, 109, 136, 94, 29, 27, 135, 40, 20, 113, 148, 56, 88, 130, 4, 37, 18, 105, 2, 86, 85, 49, 134, 84, 139, 146, 78, 62, 54, 129, 93, 8, 87, 80, 75, 79, 77, 96, 82, 114, 53, 63, 102, 100, 90, 124, 67, 74, 68, 35, 110, 23, 117, 89, 131, 26, 7, 76, 47, 51, 28, 116, 92, 6, 118, 13, 66, 34, 15, 45, 103, 122, 48, 60, 95, 33, 43, 22, 59, 98, 101, 97, 41, 55, 144 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "10 0.29", "12 0.66", "2 -0.65", "29 0.5", "3 -0.57" } }, { 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 { 7, 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 1 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "3 4 6 8 hydrophobe", "3 5 7 9 hydrophobe" } } }, count { heavy-atom 12, 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 } } }