PC-Compound ::= { id { id cid 10534 }, 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, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 2, 4, 5, 16, 6, 8, 9, 4, 6, 7, 17, 18, 19, 7, 20, 21, 10, 22, 23, 11, 24, 25, 26, 27, 28, 29, 30, 12, 31, 32, 13, 33, 14, 15, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 4, bottom 5, below 16, parity any, type tetrahedral }, tetrahedral { center 2, above 1, top 6, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 3, above 4, top 6, bottom 7, below 17, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -16407, 10, -4 }, { -8493, 10, -4 }, { -31254, 10, -4 }, { -30799, 10, -4 }, { -18277, 10, -4 }, { -18971, 10, -4 }, { -2796, 10, -3 }, { 4608, 10, -4 }, { -5273, 10, -4 }, { -17939, 10, -4 }, { 14618, 10, -4 }, { 27399, 10, -4 }, { 38519, 10, -4 }, { 51019, 10, -4 }, { 39209, 10, -4 }, { -12599, 10, -4 }, { -40553, 10, -4 }, { -38105, 10, -4 }, { -32029, 10, -4 }, { -9041, 10, -4 }, { -23078, 10, -4 }, { -36955, 10, -4 }, { -23391, 10, -4 }, { 9, 10, -1 }, { 2985, 10, -4 }, { 1839, 10, -4 }, { -1147, 10, -4 }, { -14216, 10, -4 }, { -8899, 10, -4 }, { -26145, 10, -4 }, { 16812, 10, -4 }, { 10592, 10, -4 }, { 27382, 10, -4 }, { 53134, 10, -4 }, { 50087, 10, -4 }, { 59561, 10, -4 }, { 45871, 10, -4 }, { 29569, 10, -4 }, { 43257, 10, -4 } }, y { { 7523, 10, -4 }, { -4567, 10, -4 }, { -873, 10, -4 }, { 2144, 10, -4 }, { 18961, 10, -4 }, { -966, 10, -3 }, { 12855, 10, -4 }, { -467, 10, -4 }, { -14984, 10, -4 }, { -20157, 10, -4 }, { 4917, 10, -4 }, { 8976, 10, -4 }, { 158, 10, -3 }, { 6257, 10, -4 }, { -12505, 10, -4 }, { 11014, 10, -4 }, { -5321, 10, -4 }, { 9715, 10, -4 }, { -6696, 10, -4 }, { 22662, 10, -4 }, { 27549, 10, -4 }, { 19056, 10, -4 }, { 12082, 10, -4 }, { -9262, 10, -4 }, { 6714, 10, -4 }, { -22509, 10, -4 }, { -10381, 10, -4 }, { -20481, 10, -4 }, { -26132, 10, -4 }, { -22974, 10, -4 }, { -2162, 10, -4 }, { 13823, 10, -4 }, { 1908, 10, -3 }, { 6, 10, -4 }, { 1661, 10, -3 }, { 5756, 10, -4 }, { -12932, 10, -4 }, { -16747, 10, -4 }, { -19157, 10, -4 } }, z { { 9756, 10, -4 }, { 3733, 10, -4 }, { -4675, 10, -4 }, { 10289, 10, -4 }, { -473, 10, -4 }, { -611, 10, -3 }, { -10774, 10, -4 }, { -3135, 10, -4 }, { 14606, 10, -4 }, { -14337, 10, -4 }, { 7005, 10, -4 }, { 226, 10, -4 }, { -1492, 10, -4 }, { -8393, 10, -4 }, { 3776, 10, -4 }, { 19389, 10, -4 }, { -8267, 10, -4 }, { 13359, 10, -4 }, { 16623, 10, -4 }, { -4963, 10, -4 }, { 4388, 10, -4 }, { -11614, 10, -4 }, { -20699, 10, -4 }, { -8061, 10, -4 }, { -11251, 10, -4 }, { 10997, 10, -4 }, { 23644, 10, -4 }, { 17763, 10, -4 }, { -14718, 10, -4 }, { -20844, 10, -4 }, { 1503, 10, -3 }, { 11978, 10, -4 }, { -3843, 10, -4 }, { -17127, 10, -4 }, { -11834, 10, -4 }, { -1564, 10, -4 }, { 12455, 10, -4 }, { 6663, 10, -4 }, { -3936, 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 "0000292600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44724, 10, -3 } }, { 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 { "10062212 137 18339066095678454506", "10680689 15 18341057393167373588", "10922523 26 18336829689153625868", "11315181 36 15051740772682793320", "12173636 292 17748828522707923074", "12592029 89 18200880573711142895", "12916754 54 17845374512844820508", "12932764 1 18341890814169701856", "13024252 1 17313103077348841001", "13296908 3 17060054891447869178", "14144814 61 18343864398960629096", "15775835 57 18337107873995697961", "16945 1 18201986742817237609", "17870717 6 17775019985309639156", "18186145 218 18060416932818215648", "200 152 14692571013765146644", "20325693 3 18272942638867392548", "20645477 70 18336831892910224630", "2306618 200 18202283563501379849", "23402539 116 18334853939519755437", "23419403 2 15793993756565451493", "23559900 14 17775562053496044400", "27216 239 13840260398896727167", "2838139 119 17025974261424690445", "4028521 119 18334849506992602428", "4175511 318 18342173366845684764", "58051976 100 18272653497426981342", "633830 44 17530963545381632698", "69090 78 18272647939649577375", "74978 22 18060133280150622032", "93112 12 18272366512170721004", "9709674 26 18408610270929034834" } }, { 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 }, { 775, 10, -2 }, { 171, 10, -2 }, { 125, 10, -2 }, { 1124, 10, -2 }, { 27, 10, -2 }, { -3, 10, -2 }, { -107, 10, -2 }, { 157, 10, -2 }, { -79, 10, -2 }, { 26, 10, -2 }, { -63, 10, -2 }, { 32, 10, -2 }, { -47, 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 { 636426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1783, 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, 25, 16, 19, 7, 20, 22, 5, 9, 26, 21, 6, 24, 14, 12, 11, 8, 13, 18, 3, 4, 2, 17, 10, 23, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "12", "10 -0.3", "11 0.14", "12 -0.29", "13 -0.28", "14 0.14", "15 0.14", "2 0.14", "29 0.15", "3 0.14", "30 0.15", "33 0.15", "6 -0.28" } }, { 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 { 38, 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 { "2", "3 13 14 15 hydrophobe", "7 1 2 3 4 5 6 7 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }