PC-Compound ::= { id { id cid 2724665 }, 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, 35, 36 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 14, 12, 15, 7, 8, 5, 6, 9, 7, 18, 19, 8, 10, 20, 21, 13, 11, 22, 12, 23, 12, 24, 25, 26, 16, 27, 28, 17, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 35, 36 }, conformers { { x { { 23065, 10, -4 }, { 19539, 10, -4 }, { -38535, 10, -4 }, { -13135, 10, -4 }, { -2523, 10, -3 }, { -14879, 10, -4 }, { -35449, 10, -4 }, { -28792, 10, -4 }, { -337, 10, -4 }, { -3908, 10, -4 }, { 10636, 10, -4 }, { 8854, 10, -4 }, { -31847, 10, -4 }, { 2791, 10, -3 }, { 22104, 10, -4 }, { 43012, 10, -4 }, { 3699, 10, -3 }, { -29437, 10, -4 }, { -22558, 10, -4 }, { -44705, 10, -4 }, { -31904, 10, -4 }, { 997, 10, -4 }, { -5176, 10, -4 }, { -28442, 10, -4 }, { -42633, 10, -4 }, { -26956, 10, -4 }, { 23797, 10, -4 }, { 24891, 10, -4 }, { 1675, 10, -3 }, { 18692, 10, -4 }, { 47082, 10, -4 }, { 47373, 10, -4 }, { 46167, 10, -4 }, { 39307, 10, -4 }, { 42471, 10, -4 }, { 40665, 10, -4 } }, y { { -12557, 10, -4 }, { 14961, 10, -4 }, { 106, 10, -3 }, { -10458, 10, -4 }, { -19263, 10, -4 }, { 3436, 10, -4 }, { -12676, 10, -4 }, { 8399, 10, -4 }, { -15766, 10, -4 }, { 1198, 10, -3 }, { -7244, 10, -4 }, { 6585, 10, -4 }, { 22728, 10, -4 }, { -21148, 10, -4 }, { 23774, 10, -4 }, { -20215, 10, -4 }, { 26403, 10, -4 }, { -20707, 10, -4 }, { -29102, 10, -4 }, { -18534, 10, -4 }, { -12574, 10, -4 }, { -26542, 10, -4 }, { 22761, 10, -4 }, { 29336, 10, -4 }, { 24067, 10, -4 }, { 25457, 10, -4 }, { -1829, 10, -3 }, { -31439, 10, -4 }, { 33179, 10, -4 }, { 19418, 10, -4 }, { -26788, 10, -4 }, { -22991, 10, -4 }, { -9938, 10, -4 }, { 33249, 10, -4 }, { 1705, 10, -3 }, { 30735, 10, -4 } }, z { { -6403, 10, -4 }, { -5399, 10, -4 }, { 4517, 10, -4 }, { -1613, 10, -4 }, { -543, 10, -4 }, { -1296, 10, -4 }, { 8631, 10, -4 }, { 248, 10, -4 }, { -345, 10, -3 }, { -2541, 10, -4 }, { -4694, 10, -4 }, { -421, 10, -3 }, { -3393, 10, -4 }, { 3898, 10, -4 }, { 5513, 10, -4 }, { 4401, 10, -4 }, { 6334, 10, -4 }, { -10566, 10, -4 }, { 3474, 10, -4 }, { 8479, 10, -4 }, { 19015, 10, -4 }, { -397, 10, -3 }, { -2262, 10, -4 }, { 4629, 10, -4 }, { -4673, 10, -4 }, { -12784, 10, -4 }, { 13659, 10, -4 }, { 1664, 10, -4 }, { 3818, 10, -4 }, { 14988, 10, -4 }, { 12135, 10, -4 }, { -5251, 10, -4 }, { 6479, 10, -4 }, { 1454, 10, -3 }, { 788, 10, -3 }, { -3028, 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 "0029933900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 573813, 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 { 25401, 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 { "10608611 8 18411139138761043317", "10967382 1 18194688287658391607", "11578080 2 17386829652691483628", "11680986 33 18409725153695916172", "12251169 10 18411982425271673135", "12507560 40 18335139799953688529", "12592029 89 18266742561913654840", "12644460 14 18410022052227026912", "13140716 1 18410580552546863081", "14022349 108 18412263977995255506", "14223421 5 18337109080760007011", "14866123 147 16250541263215739074", "15219456 202 18410574011032252125", "15375462 189 17895758370488863738", "15442244 35 18410294666248336078", "15536298 74 18341897424082165662", "16945 1 18197226853785342143", "17804303 29 18336552598964205423", "20510252 161 17620185439262645186", "20600515 1 17976827484824061500", "21029758 11 18124867959033003044", "21501502 16 18341612654807620735", "21524375 3 17769378554113794500", "2297311 6 18125446303041263582", "2334 1 18338521936211701677", "23366157 5 18114180869689003092", "23402539 116 17983280543715160502", "23419403 2 18043227112157905596", "23463225 33 18408328773912784063", "23557571 272 12679168393815029779", "23558518 356 18261116292126029203", "23559900 14 18411411783158146112", "2748010 2 18409454691294758749", "305870 269 18267864063536563508", "335352 9 18193276286947413325", "350125 39 18409737235776464925", "43471831 8 18121493820146065178", "5104073 3 18338812177775969835", "53812653 166 18057328490107025081", "58807428 26 18051966215348973808", "5902787 121 18335699382621289746", "59554788 248 17918276450319597079", "69474 34 18268695131466370034", "7364860 26 18341614841125205422", "81228 2 17337886923921346992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 715, 10, -2 }, { 315, 10, -2 }, { 8, 10, -1 }, { 119, 10, -2 }, { 95, 10, -2 }, { 5, 10, -2 }, { -25, 10, -2 }, { 173, 10, -2 }, { 247, 10, -2 }, { 38, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 56, 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 { 693137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1909, 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, 36, 34, 8, 10, 14, 20, 27, 32, 24, 33, 16, 35, 38, 4, 31, 17, 25, 18, 30, 2, 15, 19, 12, 26, 7, 13, 23, 3, 29, 9, 28, 22, 11, 6, 5, 21, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.08", "12 0.08", "13 0.06", "14 0.28", "15 0.28", "2 -0.36", "22 0.15", "23 0.15", "3 -0.7", "4 -0.14", "5 0.14", "6 0.09", "7 0.25", "8 0.3", "9 -0.15" } }, { 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 { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 3 4 5 6 7 8 rings", "6 4 6 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }