PC-Compounds ::= { { id { id cid 53861576 }, 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, 49, 50, 51, 52 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 22, 52, 3, 4, 7, 8, 5, 23, 24, 6, 10, 9, 25, 26, 9, 11, 27, 28, 29, 30, 31, 32, 12, 13, 33, 34, 35, 36, 37, 38, 14, 39, 15, 16, 40, 41, 42, 17, 43, 18, 44, 19, 45, 20, 21, 46, 47, 48, 22, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 33, right 13, rtop 14, rbottom 39, parity any, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 17, rbottom 43, parity any, type planar }, planar { left 17, ltop 16, lbottom 44, right 18, rtop 19, rbottom 45, parity any, type planar }, planar { left 19, ltop 18, lbottom 20, right 21, rtop 22, rbottom 49, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -84512, 10, -4 }, { 4228, 10, -3 }, { 53948, 10, -4 }, { 31419, 10, -4 }, { 5802, 10, -3 }, { 33381, 10, -4 }, { 36798, 10, -4 }, { 47881, 10, -4 }, { 46251, 10, -4 }, { 18813, 10, -4 }, { 23025, 10, -4 }, { 47954, 10, -4 }, { 6846, 10, -4 }, { -6296, 10, -4 }, { -65, 10, -2 }, { -17306, 10, -4 }, { -31193, 10, -4 }, { -41402, 10, -4 }, { -55707, 10, -4 }, { -5957, 10, -3 }, { -64588, 10, -4 }, { -79542, 10, -4 }, { 62649, 10, -4 }, { 51013, 10, -4 }, { 66447, 10, -4 }, { 61585, 10, -4 }, { 29357, 10, -4 }, { 32075, 10, -4 }, { 44849, 10, -4 }, { 51339, 10, -4 }, { 40375, 10, -4 }, { 56358, 10, -4 }, { 19527, 10, -4 }, { 27808, 10, -4 }, { 16055, 10, -4 }, { 17476, 10, -4 }, { 57683, 10, -4 }, { 39869, 10, -4 }, { 637, 10, -3 }, { -1398, 10, -4 }, { -16541, 10, -4 }, { -1494, 10, -4 }, { -15956, 10, -4 }, { -33221, 10, -4 }, { -39015, 10, -4 }, { -55438, 10, -4 }, { -55811, 10, -4 }, { -70351, 10, -4 }, { -60759, 10, -4 }, { -83285, 10, -4 }, { -8356, 10, -3 }, { -94219, 10, -4 } }, y { { -11308, 10, -4 }, { 10896, 10, -4 }, { 2311, 10, -4 }, { 2021, 10, -4 }, { -8698, 10, -4 }, { -11108, 10, -4 }, { 19013, 10, -4 }, { 2079, 10, -3 }, { -17735, 10, -4 }, { 8765, 10, -4 }, { -19797, 10, -4 }, { -31065, 10, -4 }, { 3009, 10, -4 }, { 9062, 10, -4 }, { 23203, 10, -4 }, { 1676, 10, -4 }, { 556, 10, -3 }, { -2689, 10, -4 }, { 262, 10, -4 }, { 13882, 10, -4 }, { -9307, 10, -4 }, { -8744, 10, -4 }, { 862, 10, -3 }, { -229, 10, -3 }, { -14236, 10, -4 }, { -4484, 10, -4 }, { 26431, 10, -4 }, { 12453, 10, -4 }, { 24488, 10, -4 }, { 15635, 10, -4 }, { 28139, 10, -4 }, { 26438, 10, -4 }, { 18809, 10, -4 }, { -26667, 10, -4 }, { -14217, 10, -4 }, { -25813, 10, -4 }, { -35369, 10, -4 }, { -38132, 10, -4 }, { -6836, 10, -4 }, { 23771, 10, -4 }, { 27203, 10, -4 }, { 2997, 10, -3 }, { -8471, 10, -4 }, { 15525, 10, -4 }, { -1265, 10, -3 }, { 15514, 10, -4 }, { 21717, 10, -4 }, { 15382, 10, -4 }, { -18884, 10, -4 }, { -16553, 10, -4 }, { 833, 10, -4 }, { -11311, 10, -4 } }, z { { 1459, 10, -3 }, { 5613, 10, -4 }, { 11164, 10, -4 }, { -945, 10, -4 }, { 151, 10, -3 }, { -3945, 10, -4 }, { 17598, 10, -4 }, { -4867, 10, -4 }, { -1075, 10, -4 }, { -3629, 10, -4 }, { -1082, 10, -3 }, { -522, 10, -4 }, { -166, 10, -3 }, { -4085, 10, -4 }, { -9334, 10, -4 }, { -1499, 10, -4 }, { -3133, 10, -4 }, { -215, 10, -4 }, { -151, 10, -3 }, { -6661, 10, -4 }, { 1917, 10, -4 }, { 1508, 10, -4 }, { 13388, 10, -4 }, { 20711, 10, -4 }, { 5829, 10, -4 }, { -7962, 10, -4 }, { 14488, 10, -4 }, { 25004, 10, -4 }, { 22641, 10, -4 }, { -13894, 10, -4 }, { -7976, 10, -4 }, { -815, 10, -4 }, { -7668, 10, -4 }, { -17915, 10, -4 }, { -17124, 10, -4 }, { -3547, 10, -4 }, { 1657, 10, -4 }, { -2018, 10, -4 }, { 2945, 10, -4 }, { -19015, 10, -4 }, { -1087, 10, -3 }, { -2316, 10, -4 }, { 2269, 10, -4 }, { -6859, 10, -4 }, { 3517, 10, -4 }, { -16678, 10, -4 }, { 13, 10, -4 }, { -7473, 10, -4 }, { 5466, 10, -4 }, { -519, 10, -3 }, { -1813, 10, -4 }, { 14005, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0335DCC80000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57072, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10165383 225 18268992154647594412", "10316853 100 18333735719099691570", "12516196 113 18410855469277622925", "12596602 18 18131354103248797051", "12616971 3 17632002083498748837", "12623949 98 18200038330882744158", "12730499 353 18343018921906181208", "13073987 5 18343302540029575993", "13533116 47 18272369771723805770", "13668630 136 17675925404856073923", "13685833 64 18333734628699393059", "13885169 127 18334293138205607533", "13955234 65 18271796944036641920", "14251757 52 14189568676173629002", "14251764 18 17846217787414904735", "14344974 204 17316219201357760931", "14848160 23 18408319969662149069", "15183329 4 12107782995727920879", "15419008 91 17750496512667002869", "15475509 35 17678438811381168498", "15510794 2 18260267469956910467", "15716309 27 18413389856896759895", "17844677 252 18411142407373820741", "18222031 100 16950567666136195100", "18335252 98 18334016107216963420", "20397935 70 18343023281007868982", "21130935 74 18412548708942727195", "21197605 99 18342176712726292623", "21267235 1 18343304730699936086", "21623969 137 18343303656663018415", "220451 1 18060419157642806677", "23559900 14 18333449837749642556", "239999 70 18334011675470064426", "3004659 81 17458347441916962877", "3383291 50 17967537913430450275", "3663271 9 17988929972757288347", "4073 2 18261113031792736387", "4340502 62 17989204871358340358", "465052 167 18341051830757743630", "5104073 3 18201719496961872369", "59682541 35 18411128157051621586", "8988823 20 18131349726091767384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44688, 10, -2 }, { 211, 10, -1 }, { 245, 10, -2 }, { 105, 10, -2 }, { 438, 10, -1 }, { 65, 10, -2 }, { 29, 10, -2 }, { 768, 10, -2 }, { 559, 10, -2 }, { -362, 10, -2 }, { -23, 10, -2 }, { -18, 10, -2 }, { -25, 10, -2 }, { 179, 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 { 896857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 22, 7, 4, 9, 17, 16, 11, 1, 6, 19, 2, 20, 21, 10, 14, 5, 3, 8, 23, 18, 12, 13 } } } } }, 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 -0.68", "10 -0.15", "11 0.14", "12 -0.3", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 0.14", "20 0.14", "21 -0.29", "22 0.42", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 0.14", "52 0.4", "6 -0.14", "9 -0.14" } }, { 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 { 56, 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 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 20 hydrophobe", "3 2 7 8 hydrophobe", "6 2 3 4 5 6 9 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }