PC-Compounds ::= { { id { id cid 653 }, 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 }, element { o, o, o, o, o, o, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 14, 16, 15, 17, 14, 36, 15, 37, 10, 11, 8, 9, 26, 27, 10, 14, 11, 15, 12, 13, 16, 18, 17, 19, 20, 21, 22, 28, 23, 29, 24, 30, 25, 31, 24, 32, 25, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -28073, 10, -4 }, { 28073, 10, -4 }, { -11736, 10, -4 }, { 11783, 10, -4 }, { -14589, 10, -4 }, { 1461, 10, -3 }, { 1, 10, -2 }, { -11939, 10, -4 }, { 11974, 10, -4 }, { -18537, 10, -4 }, { 18552, 10, -4 }, { -30123, 10, -4 }, { 30109, 10, -4 }, { -17079, 10, -4 }, { 17106, 10, -4 }, { -34291, 10, -4 }, { 34272, 10, -4 }, { -36871, 10, -4 }, { 36835, 10, -4 }, { -45272, 10, -4 }, { 45225, 10, -4 }, { -47846, 10, -4 }, { 47784, 10, -4 }, { -52043, 10, -4 }, { 51976, 10, -4 }, { 2481, 10, -4 }, { -2347, 10, -4 }, { -33749, 10, -4 }, { 33717, 10, -4 }, { -48604, 10, -4 }, { 48554, 10, -4 }, { -53131, 10, -4 }, { 53052, 10, -4 }, { -6059, 10, -3 }, { 60502, 10, -4 }, { -17221, 10, -4 }, { 17257, 10, -4 } }, y { { -17911, 10, -4 }, { 17916, 10, -4 }, { -2691, 10, -3 }, { 2696, 10, -3 }, { 19979, 10, -4 }, { -19956, 10, -4 }, { 52, 10, -4 }, { -3232, 10, -4 }, { 3271, 10, -4 }, { 8514, 10, -4 }, { -8497, 10, -4 }, { 5747, 10, -4 }, { -5757, 10, -4 }, { -15521, 10, -4 }, { 15552, 10, -4 }, { -741, 10, -3 }, { 7396, 10, -4 }, { 16102, 10, -4 }, { -16133, 10, -4 }, { -10352, 10, -4 }, { 10311, 10, -4 }, { 13153, 10, -4 }, { -1321, 10, -3 }, { -59, 10, -4 }, { -4, 10, -4 }, { -8245, 10, -4 }, { 835, 10, -3 }, { 26451, 10, -4 }, { -26478, 10, -4 }, { -20618, 10, -4 }, { 20572, 10, -4 }, { 21156, 10, -4 }, { -2123, 10, -3 }, { -2331, 10, -4 }, { 2248, 10, -4 }, { -34285, 10, -4 }, { 34324, 10, -4 } }, z { { 1984, 10, -4 }, { 193, 10, -3 }, { 15911, 10, -4 }, { 15882, 10, -4 }, { 7667, 10, -4 }, { 778, 10, -3 }, { 20744, 10, -4 }, { 12376, 10, -4 }, { 12423, 10, -4 }, { 594, 10, -3 }, { 6003, 10, -4 }, { -264, 10, -3 }, { -2624, 10, -4 }, { 10118, 10, -4 }, { 10108, 10, -4 }, { -418, 10, -3 }, { -4221, 10, -4 }, { -9167, 10, -4 }, { -914, 10, -3 }, { -12279, 10, -4 }, { -12364, 10, -4 }, { -17262, 10, -4 }, { -1728, 10, -3 }, { -18817, 10, -4 }, { -18892, 10, -4 }, { 27529, 10, -4 }, { 27503, 10, -4 }, { -8081, 10, -4 }, { -8011, 10, -4 }, { -13537, 10, -4 }, { -13666, 10, -4 }, { -22362, 10, -4 }, { -22371, 10, -4 }, { -25123, 10, -4 }, { -25233, 10, -4 }, { 12715, 10, -4 }, { 12643, 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 "0000028D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65954, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50803, 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 { "10319926 262 10807396086783676020", "10498660 4 17676205779561508245", "10670039 82 17458622268163110445", "11640471 11 15647323190921860155", "11796584 16 15554447358030166173", "11961588 58 17604146016554364295", "12363563 72 16272208582822605568", "12553582 1 18272094859346243552", "12670546 177 18410575063188242887", "12788726 201 17771354071255338601", "13103583 49 12391518593787969311", "13544653 18 16343699911493046704", "13828863 39 12036034385721640958", "13911987 19 17340407421269304704", "14251764 38 16807593917628611148", "14341114 328 12829500237365794325", "14848178 5 15841549656589310574", "15163728 17 16153717504943016538", "15188451 53 12391498790290288821", "15209294 21 12613044915365996792", "15210252 30 17748825207088909436", "15342168 16 14634864245540358811", "15475509 35 14330280992479983503", "15475509 8 18131344186533911221", "17349148 13 15698005153634397804", "1813 80 14549014407565916475", "18186145 218 18410002239743428337", "18608769 82 18041006197713008563", "193927 3 15626223519851015911", "19784866 240 16128657448839036605", "19862831 5 18410573972266549395", "200 152 17203615882122919674", "20645477 70 17774436199958362720", "20775438 99 17270564161849738031", "20871999 31 18341337703590879001", "21120745 212 12328525433971188048", "21756936 100 13191211019269075094", "221357 26 18343018900220179309", "22182313 1 18194683897785090787", "22393880 68 18409726296220643974", "23366157 5 17244117355780683851", "23379529 103 17489021668901416079", "23559900 14 18341324591150903824", "238 59 18272647995484223566", "25222932 49 13467836148441310829", "2838139 119 16732978713177639876", "3459 110 8502364508281628293", "3472631 163 16660363705451967055", "3737641 26 13326034152752958012", "4028521 119 17822015310755336268", "46194498 28 18045516458322672796", "463206 1 16773506742027227599", "474 4 15936404533444643027", "5161694 15 18411138038916748783", "57724786 102 14418137305603700302", "7064713 232 11025808573814174861", "7808743 9 17022620900898160631", "7970288 3 15697999638928038845", "960060 61 18202561782792490948", "9709674 26 18269826674638466433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47927, 10, -2 }, { 1096, 10, -2 }, { 23, 10, -1 }, { 2, 10, 0 }, { 6, 10, -2 }, { 1, 10, -2 }, { 12, 10, -2 }, { -3, 10, -2 }, { 1013, 10, -2 }, { -1, 10, -2 }, { -71, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 111, 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 { 1080732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2464, 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, 8, 12, 7, 11, 2, 6, 5, 9, 3, 10, 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 { "35", "1 -0.16", "10 0.47", "11 0.47", "12 0.09", "13 0.09", "14 0.15", "15 0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 0.28", "8 -0.12", "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 { 2, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 1 8 10 12 14 16 rings", "6 12 16 18 20 22 24 rings", "6 13 17 19 21 23 25 rings", "6 2 9 11 13 15 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }