PC-Compounds ::= { { id { id cid 398941 }, 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, 47, 48 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 12, 13, 14, 7, 8, 9, 11, 7, 8, 10, 12, 13, 25, 14, 26, 27, 28, 29, 30, 31, 32, 17, 18, 15, 16, 17, 19, 18, 20, 33, 34, 21, 22, 35, 23, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 47, 48 }, conformers { { x { { 11143, 10, -4 }, { -15818, 10, -4 }, { 26318, 10, -4 }, { -21322, 10, -4 }, { 3015, 10, -4 }, { -3811, 10, -4 }, { 8057, 10, -4 }, { -5053, 10, -4 }, { -5625, 10, -4 }, { 344, 10, -4 }, { 13565, 10, -4 }, { -16091, 10, -4 }, { 22297, 10, -4 }, { -19174, 10, -4 }, { 31556, 10, -4 }, { -30648, 10, -4 }, { 27463, 10, -4 }, { -29031, 10, -4 }, { 4577, 10, -3 }, { -44151, 10, -4 }, { 49348, 10, -4 }, { 55302, 10, -4 }, { -53601, 10, -4 }, { -49853, 10, -4 }, { 7187, 10, -4 }, { 696, 10, -4 }, { -11545, 10, -4 }, { -12492, 10, -4 }, { 72, 10, -3 }, { -8049, 10, -4 }, { 8571, 10, -4 }, { 3348, 10, -4 }, { 34421, 10, -4 }, { -37513, 10, -4 }, { 4726, 10, -3 }, { -43558, 10, -4 }, { 42377, 10, -4 }, { 59391, 10, -4 }, { 49331, 10, -4 }, { 55438, 10, -4 }, { 65548, 10, -4 }, { 52607, 10, -4 }, { -55823, 10, -4 }, { -49429, 10, -4 }, { -63159, 10, -4 }, { -42962, 10, -4 }, { -5195, 10, -3 }, { -59283, 10, -4 } }, y { { -29928, 10, -4 }, { 28833, 10, -4 }, { 22082, 10, -4 }, { -19383, 10, -4 }, { -6837, 10, -4 }, { 1194, 10, -3 }, { 7688, 10, -4 }, { -2745, 10, -4 }, { -997, 10, -3 }, { 20516, 10, -4 }, { -17876, 10, -4 }, { 18217, 10, -4 }, { 10644, 10, -4 }, { -8636, 10, -4 }, { -973, 10, -4 }, { -937, 10, -4 }, { -13675, 10, -4 }, { 11032, 10, -4 }, { 2375, 10, -4 }, { -7425, 10, -4 }, { -3403, 10, -4 }, { -2721, 10, -4 }, { 1284, 10, -4 }, { -101, 10, -2 }, { 1188, 10, -3 }, { -4917, 10, -4 }, { -19062, 10, -4 }, { -1979, 10, -4 }, { -11745, 10, -4 }, { 21742, 10, -4 }, { 16195, 10, -4 }, { 30551, 10, -4 }, { -21907, 10, -4 }, { 16309, 10, -4 }, { 1321, 10, -3 }, { -17114, 10, -4 }, { 58, 10, -4 }, { -176, 10, -4 }, { -14358, 10, -4 }, { -13655, 10, -4 }, { 518, 10, -4 }, { 1238, 10, -4 }, { 10839, 10, -4 }, { 3414, 10, -4 }, { -3864, 10, -4 }, { -16156, 10, -4 }, { -877, 10, -4 }, { -15632, 10, -4 } }, z { { -5589, 10, -4 }, { -11083, 10, -4 }, { 417, 10, -4 }, { 13787, 10, -4 }, { -6113, 10, -4 }, { 2053, 10, -4 }, { -7094, 10, -4 }, { 6532, 10, -4 }, { -18323, 10, -4 }, { 13961, 10, -4 }, { -4483, 10, -4 }, { -4794, 10, -4 }, { -1964, 10, -4 }, { 8078, 10, -4 }, { -5, 10, -3 }, { 229, 10, -3 }, { -1339, 10, -4 }, { -3532, 10, -4 }, { 3431, 10, -4 }, { 3254, 10, -4 }, { 17078, 10, -4 }, { -7334, 10, -4 }, { 11456, 10, -4 }, { -10639, 10, -4 }, { -17237, 10, -4 }, { 15682, 10, -4 }, { -16777, 10, -4 }, { -21179, 10, -4 }, { -27099, 10, -4 }, { 20916, 10, -4 }, { 19762, 10, -4 }, { 10747, 10, -4 }, { 38, 10, -4 }, { -7804, 10, -4 }, { 4073, 10, -4 }, { 8334, 10, -4 }, { 24795, 10, -4 }, { 2005, 10, -3 }, { 1715, 10, -3 }, { -7991, 10, -4 }, { -5181, 10, -4 }, { -17192, 10, -4 }, { 658, 10, -3 }, { 21364, 10, -4 }, { 12964, 10, -4 }, { -16635, 10, -4 }, { -16167, 10, -4 }, { -9879, 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 "0006165D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 530162, 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 { 46395, 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 { "10 15 18339630249235393688", "10090160 65 18407758140194564742", "10366900 7 18407763646653439394", "10863032 1 18122340185947838332", "10906281 52 18262821608621991017", "1100329 8 18200590431642916090", "11132069 177 18131351946742924534", "11578080 2 16735222696029715558", "11963148 33 18335699485527419099", "12011746 2 18408328787203958790", "12035758 1 18410014377136313091", "12236239 1 17131835378010973391", "12403259 415 18272645736727337816", "12403260 363 18335696152426042508", "12403814 3 18341887502792140637", "12592029 89 18412544288967568930", "12596602 18 16271924943478049923", "12633257 1 18334300876475606715", "12788726 201 18186800249201338216", "12839892 36 18339630179445297554", "13140716 1 18267305515586958794", "13533116 47 17822285756836702402", "13583140 156 17460004419373536048", "13862211 1 18411412929803871582", "14178342 30 18197500610848565224", "14223421 5 18196094343765705334", "14787075 74 18412824711360644418", "15196674 1 18338799996700032806", "16945 1 18334871488656010413", "17349148 13 18334575745734560824", "17980427 23 17895204280810128141", "200 152 18202002126994413817", "20028762 73 17988637566366785911", "20261772 1 18201716271525711782", "20600515 1 18262819435584856221", "21033648 29 17702929371584446648", "21267235 1 18410304617693017543", "21421861 104 18042969766123230835", "21682296 61 17987248724936988622", "22079108 93 16702011015431399170", "22182313 1 18199753535784978420", "23402539 116 18334571348321078597", "23557571 272 18341344283501856196", "23559900 14 18115027536281268856", "23566358 2 18264768749167499367", "2748010 2 18120951747617316983", "296302 2 18202005412950532371", "350125 39 18411423934000980148", "4072396 5 18410568474972466562", "465052 167 18114186354067049106", "5104073 3 18268427919601426082", "59755656 215 18202011988667003174", "6913067 236 18339908381593111879", "9709674 26 18336553724303912395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 977, 10, -2 }, { 234, 10, -2 }, { 132, 10, -2 }, { 122, 10, -2 }, { 32, 10, -2 }, { 11, 10, -2 }, { -162, 10, -2 }, { 174, 10, -2 }, { -15, 10, -2 }, { -32, 10, -2 }, { -15, 10, -2 }, { -8, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1008174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2604, 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 { 2, 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 { "20", "1 -0.57", "11 0.5", "12 0.5", "13 0.5", "14 0.5", "15 -0.12", "16 -0.12", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.57", "20 0.14", "3 -0.57", "33 0.15", "34 0.15", "4 -0.57", "5 0.05", "6 0.05", "7 0.05", "8 0.05" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 19 21 22 hydrophobe", "3 20 23 24 hydrophobe", "4 5 6 7 8 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 18 rings" } } }, count { heavy-atom 24, 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 78 } } }