PC-Compounds ::= { { id { id cid 5281515 }, 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, 37, 38, 39 }, element { c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 2, 4, 6, 7, 3, 5, 16, 4, 8, 17, 18, 19, 9, 20, 21, 22, 23, 24, 25, 26, 27, 10, 13, 11, 28, 29, 12, 30, 31, 14, 15, 14, 32, 33, 34, 35, 36, 37, 38, 39 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 4, below 17, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 15, right 14, rtop 36, rbottom 12, parity opposite, type planar } }, 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, 37, 38, 39 }, conformers { { x { { -24611, 10, -4 }, { -9861, 10, -4 }, { -5923, 10, -4 }, { -19999, 10, -4 }, { -5959, 10, -4 }, { -35019, 10, -4 }, { -29676, 10, -4 }, { 6074, 10, -4 }, { 732, 10, -3 }, { 17678, 10, -4 }, { 18751, 10, -4 }, { 28187, 10, -4 }, { 6583, 10, -4 }, { 21315, 10, -4 }, { 25141, 10, -4 }, { -7809, 10, -4 }, { -5147, 10, -4 }, { -24788, 10, -4 }, { -20767, 10, -4 }, { -13671, 10, -4 }, { -5394, 10, -4 }, { -37104, 10, -4 }, { -44449, 10, -4 }, { -31634, 10, -4 }, { -2283, 10, -3 }, { -39086, 10, -4 }, { -3181, 10, -3 }, { 5435, 10, -4 }, { 10229, 10, -4 }, { 22722, 10, -4 }, { 13759, 10, -4 }, { 34821, 10, -4 }, { 34526, 10, -4 }, { -1437, 10, -4 }, { 15308, 10, -4 }, { 16197, 10, -4 }, { 17954, 10, -4 }, { 28494, 10, -4 }, { 33942, 10, -4 } }, y { { 471, 10, -4 }, { 4643, 10, -4 }, { -9178, 10, -4 }, { -14224, 10, -4 }, { 17655, 10, -4 }, { 3501, 10, -4 }, { 4864, 10, -4 }, { -16514, 10, -4 }, { 23694, 10, -4 }, { -1894, 10, -3 }, { 13838, 10, -4 }, { -7632, 10, -4 }, { -20718, 10, -4 }, { 5672, 10, -4 }, { 12868, 10, -4 }, { 5266, 10, -4 }, { -8503, 10, -4 }, { -20931, 10, -4 }, { -18914, 10, -4 }, { 25265, 10, -4 }, { 16181, 10, -4 }, { 14244, 10, -4 }, { -1685, 10, -4 }, { 393, 10, -4 }, { 2604, 10, -4 }, { -24, 10, -3 }, { 15607, 10, -4 }, { 2792, 10, -3 }, { 32137, 10, -4 }, { -28355, 10, -4 }, { -2042, 10, -3 }, { -8858, 10, -4 }, { -8521, 10, -4 }, { -18934, 10, -4 }, { -25964, 10, -4 }, { 7462, 10, -4 }, { 9112, 10, -4 }, { 22787, 10, -4 }, { 6409, 10, -4 } }, z { { 1, 10, -4 }, { 2752, 10, -4 }, { -3741, 10, -4 }, { 362, 10, -4 }, { -445, 10, -3 }, { 10615, 10, -4 }, { -13563, 10, -4 }, { 16, 10, -2 }, { 549, 10, -4 }, { -7953, 10, -4 }, { 147, 10, -3 }, { -8089, 10, -4 }, { 14331, 10, -4 }, { -8933, 10, -4 }, { 15049, 10, -4 }, { 1354, 10, -3 }, { -14694, 10, -4 }, { -6852, 10, -4 }, { 10235, 10, -4 }, { -2696, 10, -4 }, { -15295, 10, -4 }, { 11113, 10, -4 }, { 8564, 10, -4 }, { 20562, 10, -4 }, { -21799, 10, -4 }, { -15969, 10, -4 }, { -13841, 10, -4 }, { 10508, 10, -4 }, { -5816, 10, -4 }, { -5411, 10, -4 }, { -18101, 10, -4 }, { -16726, 10, -4 }, { 774, 10, -4 }, { 21396, 10, -4 }, { 18093, 10, -4 }, { -18376, 10, -4 }, { 224, 10, -2 }, { 18276, 10, -4 }, { 15263, 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 "005096EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 435708, 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 { "104564 63 17980775839221238676", "10980938 120 18410860945212842513", "12382932 28 18339915030049758768", "12423570 1 15808616745212193880", "12524768 44 18341330007257436991", "12654215 9 18262790783378113293", "13140716 1 18410857702222513938", "13172582 1 18263075685733509681", "13897977 150 18340769342120966157", "14178342 30 18270115850343904513", "14251711 518 18265891367603445463", "14251745 187 18341057380234985888", "14817 1 16447308189279731858", "15490181 8 17977671131864043357", "15775835 57 18339091457306836774", "15852999 172 18051948583927955140", "15881359 60 17621320568643094706", "161256 15 18339643334718784148", "16945 1 18342179963878410965", "17775402 16 18189895318667050301", "20511035 2 18124325066914223982", "20645476 183 17386850693583265596", "20871998 184 17185881034407889416", "21524375 3 18122054566517545546", "21947302 44 18341617087166325950", "230 275 18334006185979510222", "2334 1 18194402427113935294", "23419403 2 16468761761102310294", "23493267 7 16950570934722325413", "23559900 14 18340782533036651676", "241688 4 18339371755652581272", "25 1 18337684086802659860", "2748010 2 18339084920345721150", "2897 32 17974860462479320556", "353137 74 18190188888250560772", "53812653 166 18341057384234456624", "63268167 104 18340497711103737840", "7364860 26 18131068208202319870", "7832392 63 18130515171180967921", "81228 2 16387595413324212731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 459, 10, -2 }, { 243, 10, -2 }, { 127, 10, -2 }, { 216, 10, -2 }, { 2, 10, -2 }, { 21, 10, -2 }, { -49, 10, -2 }, { -7, 10, -2 }, { -115, 10, -2 }, { 29, 10, -2 }, { -14, 10, -2 }, { 7, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 627151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1811, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "10 0.14", "11 -0.28", "12 0.14", "13 -0.3", "14 -0.29", "15 0.14", "3 0.12", "34 0.15", "35 0.15", "36 0.15", "8 -0.25", "9 0.14" } }, { 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 { 12, 10, -1 } }, { 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 { "2", "3 1 6 7 hydrophobe", "4 1 2 3 4 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }