PC-Compound ::= { id { id cid 3346 }, 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 }, element { s, s, p, o, o, o, 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, 1, 2, 3, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 14, 3, 4, 5, 6, 8, 15, 16, 9, 10, 13, 10, 11, 12, 17, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -4514, 10, -3 }, { 23077, 10, -4 }, { 24975, 10, -4 }, { 13291, 10, -4 }, { 38232, 10, -4 }, { 26027, 10, -4 }, { -18376, 10, -4 }, { -154, 10, -4 }, { -27482, 10, -4 }, { -4674, 10, -4 }, { -9184, 10, -4 }, { -22885, 10, -4 }, { -22806, 10, -4 }, { -49869, 10, -4 }, { 39593, 10, -4 }, { 35376, 10, -4 }, { 2255, 10, -4 }, { -5644, 10, -4 }, { -29763, 10, -4 }, { -1431, 10, -3 }, { -28585, 10, -4 }, { -28842, 10, -4 }, { -44004, 10, -4 }, { -60451, 10, -4 }, { -48392, 10, -4 }, { 48918, 10, -4 }, { 39985, 10, -4 }, { 31258, 10, -4 }, { 36642, 10, -4 }, { 31611, 10, -4 }, { 45049, 10, -4 } }, y { { 2085, 10, -4 }, { 2361, 10, -4 }, { 49, 10, -4 }, { -8237, 10, -4 }, { -803, 10, -3 }, { 13518, 10, -4 }, { 9819, 10, -4 }, { -5737, 10, -4 }, { -659, 10, -4 }, { 7273, 10, -4 }, { -16227, 10, -4 }, { -13683, 10, -4 }, { 23943, 10, -4 }, { -8252, 10, -4 }, { -21828, 10, -4 }, { 23605, 10, -4 }, { 15548, 10, -4 }, { -2638, 10, -3 }, { -22017, 10, -4 }, { 30808, 10, -4 }, { 24829, 10, -4 }, { 27415, 10, -4 }, { -555, 10, -3 }, { -664, 10, -3 }, { -18845, 10, -4 }, { -25431, 10, -4 }, { -23351, 10, -4 }, { -27463, 10, -4 }, { 30246, 10, -4 }, { 29427, 10, -4 }, { 1917, 10, -3 } }, z { { 22, 10, -2 }, { -22201, 10, -4 }, { -2929, 10, -4 }, { 4666, 10, -4 }, { 1992, 10, -4 }, { 6137, 10, -4 }, { 1526, 10, -4 }, { 4083, 10, -4 }, { 2893, 10, -4 }, { 2122, 10, -4 }, { 5454, 10, -4 }, { 4855, 10, -4 }, { -599, 10, -4 }, { -11935, 10, -4 }, { -972, 10, -4 }, { 2708, 10, -4 }, { 112, 10, -3 }, { 7001, 10, -4 }, { 6039, 10, -4 }, { -1481, 10, -4 }, { -9858, 10, -4 }, { 7852, 10, -4 }, { -2076, 10, -3 }, { -14155, 10, -4 }, { -9684, 10, -4 }, { 3443, 10, -4 }, { -11784, 10, -4 }, { 3295, 10, -4 }, { 11294, 10, -4 }, { -5737, 10, -4 }, { 2, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 374523, 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 { 10148, 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 18410292514807623440", "11543360 7 17131553942084503285", "12403259 226 18337667503871048492", "12403260 363 18339918229842267360", "13675066 3 17894916269109281715", "14115302 16 18113344123648985743", "15196674 1 18410573994290213473", "15536298 74 18411138051991697824", "16945 1 18334870441069001569", "17802600 8 18335981982589008736", "17804303 29 18263370192089207270", "18186145 218 18272662211741642425", "19786989 88 17489874868581329028", "200 152 17917425419692690467", "20645477 70 18272373083275713134", "21524375 3 18116721716221957251", "23402539 116 18340761551403693231", "23557571 272 18125453152537543734", "23559900 14 18409167753225070904", "2748010 2 18048884292872417955", "3286 77 18410291372325035420", "351380 180 18412822469260991850", "4990 188 17917714587103326479", "5104073 3 18410015446509232537", "58051976 100 18342460348018422302", "58051976 378 18268995448080142100", "69090 78 18342735230304417483", "7364860 26 18411703192911151082", "9709674 26 18341056224340774270", "9981440 41 17392496780603578776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32321, 10, -2 }, { 887, 10, -2 }, { 224, 10, -2 }, { 117, 10, -2 }, { 246, 10, -2 }, { 66, 10, -2 }, { 85, 10, -2 }, { -99, 10, -2 }, { 147, 10, -2 }, { -139, 10, -2 }, { -32, 10, -2 }, { -4, 10, -1 }, { -1, 10, -2 }, { -3, 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 { 609114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2043, 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, 103, 102, 10, 50, 98, 73, 101, 87, 78, 84, 67, 14, 83, 46, 77, 32, 79, 49, 52, 86, 89, 36, 5, 24, 71, 74, 92, 53, 37, 27, 57, 72, 94, 60, 90, 23, 3, 47, 66, 100, 16, 17, 58, 99, 62, 88, 12, 61, 69, 51, 104, 70, 81, 91, 29, 93, 45, 18, 85, 42, 22, 11, 8, 75, 21, 95, 59, 96, 4, 55, 43, 97, 56, 38, 39, 65, 25, 2, 82, 54, 33, 64, 31, 7, 40, 6, 41, 28, 63, 80, 26, 34, 19, 9, 30, 48, 20, 13, 76, 15, 35, 68, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.23", "15 0.28", "16 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "3 1.49", "4 -0.35", "5 -0.55", "6 -0.55", "7 -0.14", "8 0.08", "9 0.1" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 14 hydrophobe", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 16, 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 } }