PC-Compounds ::= { { id { id cid 11047 }, 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, 40, 41, 42, 43, 44, 45, 46 }, element { o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 19, 18, 20, 14, 29, 17, 42, 18, 43, 12, 13, 14, 10, 11, 14, 31, 12, 17, 13, 18, 15, 16, 19, 21, 20, 22, 23, 24, 25, 32, 26, 33, 27, 34, 28, 35, 27, 36, 28, 37, 38, 39, 30, 40, 41, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -2499, 10, -3 }, { 31002, 10, -4 }, { 9438, 10, -4 }, { -2911, 10, -4 }, { 14379, 10, -4 }, { -24861, 10, -4 }, { 12006, 10, -4 }, { -9938, 10, -4 }, { -599, 10, -4 }, { -12706, 10, -4 }, { 12146, 10, -4 }, { -24787, 10, -4 }, { 1771, 10, -3 }, { -1184, 10, -4 }, { -36752, 10, -4 }, { 30453, 10, -4 }, { -13554, 10, -4 }, { 18972, 10, -4 }, { -36206, 10, -4 }, { 36467, 10, -4 }, { -48498, 10, -4 }, { 36478, 10, -4 }, { -4742, 10, -3 }, { 48587, 10, -4 }, { -59704, 10, -4 }, { 48596, 10, -4 }, { -59168, 10, -4 }, { 54645, 10, -4 }, { 10079, 10, -4 }, { 22322, 10, -4 }, { -795, 10, -4 }, { -49106, 10, -4 }, { 31919, 10, -4 }, { -47083, 10, -4 }, { 53361, 10, -4 }, { -68861, 10, -4 }, { 53327, 10, -4 }, { -67904, 10, -4 }, { 64078, 10, -4 }, { 1061, 10, -4 }, { 10733, 10, -4 }, { -6122, 10, -4 }, { 21038, 10, -4 }, { 23127, 10, -4 }, { 31408, 10, -4 }, { 219, 10, -2 } }, y { { 11956, 10, -4 }, { 127, 10, -4 }, { -3058, 10, -3 }, { 634, 10, -3 }, { -15113, 10, -4 }, { -9463, 10, -4 }, { 10576, 10, -4 }, { -27676, 10, -4 }, { -9295, 10, -4 }, { -2023, 10, -4 }, { -3021, 10, -4 }, { -2959, 10, -4 }, { 7305, 10, -4 }, { -23408, 10, -4 }, { 4306, 10, -4 }, { 1349, 10, -3 }, { 5183, 10, -4 }, { -5871, 10, -4 }, { 11435, 10, -4 }, { 9533, 10, -4 }, { 41, 10, -2 }, { 23174, 10, -4 }, { 18444, 10, -4 }, { 15231, 10, -4 }, { 11112, 10, -4 }, { 28865, 10, -4 }, { 18276, 10, -4 }, { 249, 10, -2 }, { -44219, 10, -4 }, { -50729, 10, -4 }, { -10173, 10, -4 }, { -142, 10, -3 }, { 2639, 10, -3 }, { 24046, 10, -4 }, { 12198, 10, -4 }, { 10991, 10, -4 }, { 36395, 10, -4 }, { 23726, 10, -4 }, { 29344, 10, -4 }, { -49504, 10, -4 }, { -44584, 10, -4 }, { 11948, 10, -4 }, { -15249, 10, -4 }, { -6119, 10, -3 }, { -45432, 10, -4 }, { -50282, 10, -4 } }, z { { -14959, 10, -4 }, { -13711, 10, -4 }, { 4838, 10, -4 }, { -19731, 10, -4 }, { -19478, 10, -4 }, { 19552, 10, -4 }, { 20636, 10, -4 }, { -7338, 10, -4 }, { 5579, 10, -4 }, { 45, 10, -3 }, { 1064, 10, -4 }, { 9174, 10, -4 }, { 10303, 10, -4 }, { 97, 10, -4 }, { 4751, 10, -4 }, { 645, 10, -3 }, { -10947, 10, -4 }, { -10242, 10, -4 }, { -7155, 10, -4 }, { -5427, 10, -4 }, { 12326, 10, -4 }, { 1453, 10, -3 }, { -11616, 10, -4 }, { -9352, 10, -4 }, { 7859, 10, -4 }, { 10599, 10, -4 }, { -4097, 10, -4 }, { -1327, 10, -4 }, { 548, 10, -4 }, { 6622, 10, -4 }, { 16507, 10, -4 }, { 21663, 10, -4 }, { 23852, 10, -4 }, { -20922, 10, -4 }, { -18631, 10, -4 }, { 13701, 10, -4 }, { 16836, 10, -4 }, { -7554, 10, -4 }, { -4367, 10, -4 }, { 3833, 10, -4 }, { -10383, 10, -4 }, { -27005, 10, -4 }, { -26571, 10, -4 }, { 354, 10, -3 }, { 3574, 10, -4 }, { 17554, 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 "00002B2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81342, 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 { 55884, 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 { "10074138 170 17751077135703549699", "10165383 225 18410020948130599412", "10305334 12 16766704124106123426", "105312 117 18269272525020676900", "107951 10 18270121352450497502", "12403259 415 18339936994506975624", "12422481 6 17531235141506320644", "12730499 353 18411145710218963011", "12788726 201 17693914685864552518", "12969540 114 18341325660898440917", "13544653 18 11674869000762610076", "13955234 65 18264490581347618955", "14400156 266 17483399621435725298", "14840074 17 12179853809696187650", "15183329 4 15626231225075923665", "15219462 58 17979674214996827641", "15230672 131 18334580175291593046", "15927050 60 18411982498830150862", "17980427 23 17241046621239902781", "17980427 26 18342444920706534766", "1813 80 17340686305990169847", "18785283 64 18262231106480097146", "20600515 1 16679459164446871634", "21033648 29 18339358690494481544", "21120745 212 17109606809341163052", "22149856 69 18116458998253931537", "23559900 14 17532945891916679383", "249999 5 18336264535502725850", "283562 15 18052524762803349487", "2838139 119 17704357675274407920", "3729539 64 18267885891035531854", "376196 1 17988357199907523604", "4058900 60 18340501001186168352", "463206 1 10735873984810573437", "469060 322 18043245937348249479", "474 4 17917993896910520504", "495365 180 18410008793325575107", "5104073 3 17823707365553201881", "5265222 85 18116455794087028934", "5385378 56 18338242574332689593", "59755656 520 18339076098862475990", "633830 44 17917441899424215529", "6442390 28 18337955696134334171", "6669772 16 18412827980411330478", "70251023 43 17628931031843200319", "77188 2 17689995635744645826", "7808743 9 18263361558983896452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57043, 10, -2 }, { 114, 10, -1 }, { 434, 10, -2 }, { 163, 10, -2 }, { 736, 10, -2 }, { 757, 10, -2 }, { -5, 10, -2 }, { -13, 10, 0 }, { 8, 10, -1 }, { -504, 10, -2 }, { 73, 10, -2 }, { 1, 10, -2 }, { -38, 10, -2 }, { 118, 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 { 1274539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 15, 8, 33, 31, 27, 7, 43, 35, 30, 37, 24, 42, 10, 34, 19, 26, 16, 40, 12, 38, 41, 29, 6, 9, 2, 39, 14, 4, 28, 17, 32, 13, 3, 18, 5, 22, 36, 23, 20, 25, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.16", "10 -0.12", "11 -0.12", "12 0.47", "13 0.47", "14 0.66", "15 0.09", "16 0.09", "17 0.15", "18 0.15", "19 0.08", "2 -0.16", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.43", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "42 0.45", "43 0.45", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.57", "9 0.34" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 12 15 17 19 rings", "6 15 19 21 23 25 27 rings", "6 16 20 22 24 26 28 rings", "6 2 11 13 16 18 20 rings" } } }, count { heavy-atom 30, 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 } } }