PC-Compounds ::= { { id { id cid 22323 }, 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 }, element { cl, cl, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17 }, aid2 { 16, 18, 8, 14, 11, 15, 26, 14, 15, 14, 30, 31, 15, 32, 33, 9, 10, 19, 20, 21, 22, 23, 24, 25, 12, 13, 16, 27, 17, 28, 18, 18, 29 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 14, right 15, rtop 4, rbottom 7, parity any, 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 }, conformers { { x { { -28702, 10, -4 }, { -56413, 10, -4 }, { 30774, 10, -4 }, { -5288, 10, -4 }, { 11012, 10, -4 }, { 29357, 10, -4 }, { 16573, 10, -4 }, { 44896, 10, -4 }, { 53109, 10, -4 }, { 48608, 10, -4 }, { -17381, 10, -4 }, { -17383, 10, -4 }, { -29318, 10, -4 }, { 24357, 10, -4 }, { 7693, 10, -4 }, { -29339, 10, -4 }, { -41273, 10, -4 }, { -41283, 10, -4 }, { 4719, 10, -3 }, { 6382, 10, -3 }, { 50647, 10, -4 }, { 51244, 10, -4 }, { 59184, 10, -4 }, { 42637, 10, -4 }, { 46762, 10, -4 }, { -6688, 10, -4 }, { -8276, 10, -4 }, { -29444, 10, -4 }, { -50489, 10, -4 }, { 23299, 10, -4 }, { 39094, 10, -4 }, { 13354, 10, -4 }, { 26566, 10, -4 } }, y { { -28417, 10, -4 }, { -12204, 10, -4 }, { -6345, 10, -4 }, { 16814, 10, -4 }, { 2001, 10, -4 }, { 3734, 10, -4 }, { 23015, 10, -4 }, { -9157, 10, -4 }, { 2719, 10, -4 }, { -21931, 10, -4 }, { 9767, 10, -4 }, { -4178, 10, -4 }, { 16759, 10, -4 }, { -289, 10, -4 }, { 13204, 10, -4 }, { -11139, 10, -4 }, { 9798, 10, -4 }, { -415, 10, -3 }, { -1112, 10, -3 }, { 81, 10, -3 }, { 11793, 10, -4 }, { 4805, 10, -4 }, { -24375, 10, -4 }, { -30372, 10, -4 }, { -20977, 10, -4 }, { 26438, 10, -4 }, { -9828, 10, -4 }, { 27628, 10, -4 }, { 15404, 10, -4 }, { 8295, 10, -4 }, { 2819, 10, -4 }, { 31445, 10, -4 }, { 22145, 10, -4 } }, z { { 1134, 10, -4 }, { -2924, 10, -4 }, { 2298, 10, -4 }, { 47, 10, -2 }, { -4506, 10, -4 }, { -19377, 10, -4 }, { 5407, 10, -4 }, { 8, 10, -3 }, { 4878, 10, -4 }, { 7464, 10, -4 }, { 2892, 10, -4 }, { 2861, 10, -4 }, { 114, 10, -3 }, { -7183, 10, -4 }, { 1379, 10, -4 }, { 1076, 10, -4 }, { -644, 10, -4 }, { -676, 10, -4 }, { -10453, 10, -4 }, { 3633, 10, -4 }, { -734, 10, -4 }, { 15473, 10, -4 }, { 6025, 10, -4 }, { 3843, 10, -4 }, { 18222, 10, -4 }, { 767, 10, -3 }, { 46, 10, -2 }, { 1135, 10, -4 }, { -1997, 10, -4 }, { -2612, 10, -3 }, { -22002, 10, -4 }, { 10039, 10, -4 }, { 3922, 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 "0000573300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 581841, 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 { 35622, 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 18333731290908833419", "10354089 29 12895352200819828518", "10447042 23 18411691089340084662", "10465860 250 18271523104931716392", "10803635 8 18041269994334972159", "11045977 3 18131062723982601488", "12236239 1 18040998418798890666", "12410352 35 18187921734298622842", "12553582 1 18198366037719946049", "12555020 224 18336817646413948887", "12633257 1 18200609067685361507", "13167823 11 18260830367399903554", "13862211 1 18341049718504382063", "14178342 30 17773328837051125192", "14251752 14 17968088673875788013", "14252887 29 17131841936784691820", "15196674 1 18410855425921631714", "15352361 1 18411980264855559626", "15375358 24 17846500283649553772", "17804303 29 18413111667069156505", "17834072 32 9295282846101315466", "17857418 61 18411416237160765575", "18186145 218 14346086342578675708", "200 152 18060697295329785537", "20281475 54 18409172095041725436", "20374829 77 18413388752831656541", "20403669 9 18343588464402410351", "20645477 70 18059298780974294341", "21250096 35 18410291389573469770", "21267235 1 18410863174348640755", "221490 88 18264775543636924064", "22485316 2 18408603639272286752", "23402539 116 18341325609564399333", "23403322 49 18410855447565117291", "23557571 272 17916594129083902908", "23559900 14 18340197596132967313", "3004659 81 18259706670969623734", "3286 77 18410008853497367405", "4214541 1 18410011009507659177", "4921388 177 16153720872313272411", "5104073 3 18202008771984048353", "559249 180 18189048712020431115", "573450 72 18336826381670319744", "5902787 121 18342178873315654224", "59682541 52 14707469378962600139", "633830 44 15647059273829757084", "67856867 119 18188776179471936900", "76465 3 18410852153056143393", "9709674 26 18271815613748014911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34927, 10, -2 }, { 1215, 10, -2 }, { 241, 10, -2 }, { 9, 10, -1 }, { 497, 10, -2 }, { 75, 10, -2 }, { 32, 10, -2 }, { 567, 10, -2 }, { -33, 10, -2 }, { -73, 10, -2 }, { -46, 10, -2 }, { 75, 10, -2 }, { -5, 10, -2 }, { -53, 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 { 696036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2068, 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 { 4, 88, 67, 52, 80, 51, 58, 43, 31, 84, 75, 70, 50, 64, 72, 39, 47, 91, 49, 77, 89, 11, 27, 44, 82, 30, 33, 90, 76, 54, 83, 15, 63, 10, 71, 94, 20, 81, 34, 60, 96, 61, 9, 14, 36, 42, 41, 48, 85, 62, 69, 26, 46, 87, 38, 56, 25, 99, 68, 17, 97, 28, 3, 21, 57, 16, 40, 59, 13, 95, 35, 93, 6, 32, 86, 24, 29, 55, 2, 23, 73, 45, 98, 53, 92, 8, 37, 79, 19, 12, 74, 18, 1, 66, 22, 7, 78, 5, 65 } } } } }, 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 -0.18", "11 0.1", "12 -0.15", "13 -0.15", "14 0.71", "15 0.55", "16 0.18", "17 -0.15", "18 0.18", "2 -0.18", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.7", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.55", "5 -0.66", "6 -0.85", "7 -0.85", "8 0.25" } }, { 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 { 4, 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 { "7", "1 4 donor", "1 6 donor", "1 7 donor", "3 8 9 10 hydrophobe", "4 3 5 6 14 cation", "4 4 5 7 15 cation", "6 11 12 13 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } } }