PC-Compounds ::= { { id { id cid 144 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 14, 27, 16, 28, 16, 10, 11, 21, 9, 25, 26, 7, 8, 11, 9, 17, 18, 10, 12, 16, 19, 13, 20, 14, 22, 15, 23, 15, 24 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 7, bottom 16, below 19, 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 }, conformers { { x { { 25514, 10, -4 }, { -15911, 10, -4 }, { -23662, 10, -4 }, { 11255, 10, -4 }, { -40362, 10, -4 }, { -4785, 10, -4 }, { -17781, 10, -4 }, { 6781, 10, -4 }, { -27767, 10, -4 }, { 16697, 10, -4 }, { -1723, 10, -4 }, { 9775, 10, -4 }, { 29508, 10, -4 }, { 22548, 10, -4 }, { 32248, 10, -4 }, { -22335, 10, -4 }, { -22368, 10, -4 }, { -16064, 10, -4 }, { -29893, 10, -4 }, { -7599, 10, -4 }, { 1614, 10, -3 }, { 2277, 10, -4 }, { 37065, 10, -4 }, { 42127, 10, -4 }, { -47141, 10, -4 }, { -44343, 10, -4 }, { 17684, 10, -4 }, { -12489, 10, -4 } }, y { { -27287, 10, -4 }, { -7099, 10, -4 }, { -2131, 10, -3 }, { 24753, 10, -4 }, { -1207, 10, -4 }, { 12266, 10, -4 }, { 8031, 10, -4 }, { 4143, 10, -4 }, { 2604, 10, -4 }, { 12217, 10, -4 }, { 24882, 10, -4 }, { -9347, 10, -4 }, { 7456, 10, -4 }, { -14247, 10, -4 }, { -5958, 10, -4 }, { -9896, 10, -4 }, { 16549, 10, -4 }, { 413, 10, -4 }, { 10162, 10, -4 }, { 3394, 10, -3 }, { 32705, 10, -4 }, { -15846, 10, -4 }, { 13903, 10, -4 }, { -9914, 10, -4 }, { -3944, 10, -4 }, { 6892, 10, -4 }, { -31591, 10, -4 }, { -15212, 10, -4 } }, z { { 5794, 10, -4 }, { -18256, 10, -4 }, { -2378, 10, -4 }, { -3915, 10, -4 }, { 655, 10, -3 }, { 5002, 10, -4 }, { 10591, 10, -4 }, { 3358, 10, -4 }, { 105, 10, -4 }, { -2256, 10, -4 }, { 445, 10, -4 }, { 6116, 10, -4 }, { -5263, 10, -4 }, { 3161, 10, -4 }, { -2441, 10, -4 }, { -6613, 10, -4 }, { 15801, 10, -4 }, { 18322, 10, -4 }, { -7547, 10, -4 }, { -102, 10, -4 }, { -7792, 10, -4 }, { 10537, 10, -4 }, { -9624, 10, -4 }, { -4682, 10, -4 }, { -556, 10, -4 }, { 11291, 10, -4 }, { 9637, 10, -4 }, { -2258, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000009000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 221592, 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 { 50896, 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 { "10967382 1 18409732867504483754", "11321824 6 17980183198069040982", "11578080 2 17986646247692816553", "12553582 1 18411133602389910654", "13221675 6 18341620321229123023", "14178342 30 18196919179286560683", "15001771 113 18413106194927211721", "15375462 189 18411986870615227995", "16945 1 18409161138564303112", "18619055 16 18337103471585569845", "20291156 8 18411983533336227786", "20871998 184 17910108015022083492", "21634736 98 18197785603271193692", "22445834 79 18412832390851769089", "2255824 54 18192153904508386172", "22802520 49 17677033669010235509", "232386 152 17918275371892278532", "23388829 49 18409730651660353880", "23402539 116 18411701019826595388", "23419403 2 14067045671716555768", "23463225 33 18341054025496243079", "23552423 10 18267865175832853381", "23598291 2 18199762486560574621", "34934 24 18412543201976963016", "465052 167 18341626953423922011", "53812654 25 18201433645075688160", "6338986 31 18337657621240646522", "7364860 26 18129379474142883256", "90525 40 18199753531379273309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3017, 10, -1 }, { 524, 10, -2 }, { 252, 10, -2 }, { 99, 10, -2 }, { 162, 10, -2 }, { 5, 10, -2 }, { 21, 10, -2 }, { -21, 10, -1 }, { 0, 10, 0 }, { -9, 10, -1 }, { -4, 10, -2 }, { 38, 10, -2 }, { -14, 10, -2 }, { -83, 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 { 652587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1661, 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 { 3, 20, 14, 18, 25, 16, 8, 19, 7, 21, 2, 23, 24, 12, 17, 13, 11, 15, 10, 5, 1, 9, 22, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.15", "11 -0.3", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.66", "2 -0.65", "20 0.15", "21 0.27", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "26 0.36", "27 0.45", "28 0.5", "3 -0.57", "4 0.03", "5 -0.99", "6 -0.18", "7 0.18", "9 0.33" } }, { 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 { 3, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 16 anion", "5 4 6 8 10 11 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 8 } } }