PC-Compounds ::= { { id { id cid 3000709 }, 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 }, element { cl, cl, s, s, o, o, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 23, 24, 24, 24 }, aid2 { 21, 22, 9, 11, 10, 12, 13, 14, 11, 13, 15, 12, 14, 16, 10, 13, 14, 17, 18, 19, 23, 20, 24, 21, 25, 22, 26, 21, 27, 22, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 13, right 10, rtop 4, rbottom 14, parity same, 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 }, conformers { { x { { 69779, 10, -4 }, { -69779, 10, -4 }, { 145, 10, -2 }, { -145, 10, -2 }, { 13261, 10, -4 }, { -13261, 10, -4 }, { 30027, 10, -4 }, { -30027, 10, -4 }, { 6609, 10, -4 }, { -6609, 10, -4 }, { 30505, 10, -4 }, { -30506, 10, -4 }, { 16284, 10, -4 }, { -16284, 10, -4 }, { 41533, 10, -4 }, { -41533, 10, -4 }, { 42747, 10, -4 }, { -42747, 10, -4 }, { 53848, 10, -4 }, { -53849, 10, -4 }, { 54454, 10, -4 }, { -54454, 10, -4 }, { 41271, 10, -4 }, { -4127, 10, -3 }, { 43206, 10, -4 }, { -43206, 10, -4 }, { 6308, 10, -3 }, { -6308, 10, -3 }, { 36217, 10, -4 }, { 51371, 10, -4 }, { 36216, 10, -4 }, { -36215, 10, -4 }, { -51371, 10, -4 }, { -36217, 10, -4 } }, y { { 15472, 10, -4 }, { -15472, 10, -4 }, { 16342, 10, -4 }, { -16342, 10, -4 }, { -22181, 10, -4 }, { 22181, 10, -4 }, { -5219, 10, -4 }, { 5219, 10, -4 }, { 914, 10, -4 }, { -913, 10, -4 }, { 8709, 10, -4 }, { -8709, 10, -4 }, { -10388, 10, -4 }, { 10388, 10, -4 }, { -12967, 10, -4 }, { 12967, 10, -4 }, { 15244, 10, -4 }, { -15244, 10, -4 }, { -6411, 10, -4 }, { 6411, 10, -4 }, { 7601, 10, -4 }, { -7601, 10, -4 }, { -27866, 10, -4 }, { 27866, 10, -4 }, { 261, 10, -2 }, { -261, 10, -2 }, { -12173, 10, -4 }, { 12172, 10, -4 }, { -31639, 10, -4 }, { -32114, 10, -4 }, { -31624, 10, -4 }, { 31638, 10, -4 }, { 32114, 10, -4 }, { 31624, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -7, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 14, 10, -4 }, { 14, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { -8934, 10, -4 }, { 18, 10, -4 }, { 897, 10, -3 }, { -8934, 10, -4 }, { 16, 10, -4 }, { 897, 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 "002DC98500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645178, 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 { 3057, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18336539534597130296", "10595046 47 18410855451538233768", "10835480 77 18336820914393736541", "11524674 6 16128377108087478159", "11578080 2 16952233328185426975", "11719270 70 18413102854408487282", "11963148 33 18337665437955719843", "12107183 9 17762336911923348154", "12166972 35 18408608079857637788", "12236239 1 18410856551049855016", "12403259 415 18059847385368013320", "12516196 113 18272651268249381273", "12788726 201 17346606226838259176", "12838862 33 18339060692345565940", "13073987 5 18410855438663881449", "13167823 11 18410290281203089739", "13402501 40 18410855477308031026", "13533116 47 18343018882987952362", "13785724 45 17692250734320463874", "14251764 18 18410856585409593394", "14341114 176 18410579469851191862", "14461889 52 18336262440112424410", "14790565 3 18410859854143677092", "14933364 13 18413110558508560800", "15183329 4 18410575067483209905", "15196674 1 18410855425768423429", "15927050 60 17407114825695471244", "16087824 20 18338233771037661413", "17492 89 18196371425313125582", "17844677 252 18411707555912225361", "1813 80 17095527274920945508", "18335252 98 18336551602938234539", "18608769 82 18339080522373329523", "18681886 176 18339639044568851032", "200 152 18202281398979851907", "20645477 70 18341896247520018350", "21033648 29 17703492333974311913", "21130935 74 18343302535260121522", "21236236 1 18412545393190836753", "21267235 1 18410863174290514463", "21279426 13 18338516309509144975", "21421861 104 17896026651953516058", "221357 26 18413386553439291721", "23402539 116 18411695487302004733", "23522609 53 18126878021256222729", "23559900 14 18411691119705834769", "239999 70 18272938189972740718", "3004659 81 18334577902604910322", "335352 9 18266740186152960445", "34797466 226 17632023034987794588", "350125 39 18412545422891656489", "3545911 37 18411138060850631596", "4073 2 18114468928328742282", "4214541 1 18410855421911611333", "4325135 7 18410856593999528253", "4340502 62 16732979839129055834", "5104073 3 18410573942201779056", "59755656 215 18410298012814018854", "67856867 119 18261958573309052228", "77779 3 18410856529575018497", "9709674 26 18409173203212015539", "9996256 80 18413670218939130447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49361, 10, -2 }, { 1642, 10, -2 }, { 263, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1066805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.12", "11 0.1", "12 0.1", "13 0.47", "14 0.47", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.18", "23 0.14", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.2", "4 -0.2", "5 -0.57", "6 -0.57", "7 0.09", "8 0.09", "9 0.12" } }, { 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 { 4, 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 { "6", "1 5 acceptor", "1 6 acceptor", "5 3 7 9 11 13 rings", "5 4 8 10 12 14 rings", "6 7 11 15 17 19 21 rings", "6 8 12 16 18 20 22 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }