PC-Compounds ::= { { id { id cid 65280755 }, 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 { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 12, 6, 8, 12, 11, 29, 30, 12, 17, 17, 7, 11, 20, 9, 21, 22, 10, 23, 24, 10, 13, 14, 25, 26, 15, 27, 16, 28, 16, 31, 32, 18, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 20, parity any, type tetrahedral } }, 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 { { -21397, 10, -4 }, { -2421, 10, -4 }, { 8816, 10, -4 }, { -25962, 10, -4 }, { -37547, 10, -4 }, { 1941, 10, -4 }, { 14054, 10, -4 }, { 7448, 10, -4 }, { 24741, 10, -4 }, { 21507, 10, -4 }, { 4834, 10, -4 }, { -16041, 10, -4 }, { 37921, 10, -4 }, { 31628, 10, -4 }, { 47878, 10, -4 }, { 44738, 10, -4 }, { -37741, 10, -4 }, { -50624, 10, -4 }, { -53774, 10, -4 }, { -6004, 10, -4 }, { 10688, 10, -4 }, { 18255, 10, -4 }, { 7504, 10, -4 }, { 4952, 10, -4 }, { -4125, 10, -4 }, { 1274, 10, -3 }, { 40498, 10, -4 }, { 29312, 10, -4 }, { 1359, 10, -4 }, { 10083, 10, -4 }, { 58072, 10, -4 }, { 52483, 10, -4 }, { -50476, 10, -4 }, { -58816, 10, -4 }, { -46062, 10, -4 }, { -63393, 10, -4 }, { -54298, 10, -4 } }, y { { 19156, 10, -4 }, { 977, 10, -4 }, { -33185, 10, -4 }, { -3698, 10, -4 }, { 1543, 10, -3 }, { -12995, 10, -4 }, { -13478, 10, -4 }, { 10828, 10, -4 }, { -3525, 10, -4 }, { 8091, 10, -4 }, { -19289, 10, -4 }, { 4071, 10, -4 }, { -5581, 10, -4 }, { 17341, 10, -4 }, { 3703, 10, -4 }, { 15152, 10, -4 }, { 3173, 10, -4 }, { -3182, 10, -4 }, { -2986, 10, -4 }, { -18849, 10, -4 }, { -10983, 10, -4 }, { -23586, 10, -4 }, { 1107, 10, -3 }, { 20814, 10, -4 }, { -18767, 10, -4 }, { -13917, 10, -4 }, { -14453, 10, -4 }, { 26337, 10, -4 }, { -38458, 10, -4 }, { -37357, 10, -4 }, { 2008, 10, -4 }, { 2239, 10, -3 }, { -13596, 10, -4 }, { 1732, 10, -4 }, { -8274, 10, -4 }, { -7844, 10, -4 }, { 729, 10, -3 } }, z { { 8261, 10, -4 }, { 1373, 10, -4 }, { 12012, 10, -4 }, { -1687, 10, -4 }, { 5948, 10, -4 }, { -189, 10, -4 }, { -9598, 10, -4 }, { 6017, 10, -4 }, { -5999, 10, -4 }, { 118, 10, -3 }, { 13487, 10, -4 }, { 2073, 10, -4 }, { -10314, 10, -4 }, { 4177, 10, -4 }, { -7308, 10, -4 }, { -43, 10, -4 }, { 713, 10, -4 }, { -2547, 10, -4 }, { -17556, 10, -4 }, { -5025, 10, -4 }, { -19755, 10, -4 }, { -10103, 10, -4 }, { 16987, 10, -4 }, { 2229, 10, -4 }, { 19786, 10, -4 }, { 1883, 10, -3 }, { -16045, 10, -4 }, { 9829, 10, -4 }, { 7489, 10, -4 }, { 21223, 10, -4 }, { -10649, 10, -4 }, { 2318, 10, -4 }, { 89, 10, -3 }, { 2843, 10, -4 }, { -23257, 10, -4 }, { -19465, 10, -4 }, { -21306, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E41AF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 372907, 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 { 40844, 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 { "10090160 65 18335701667480366797", "10498660 4 18335979770876699349", "11089746 13 14924224970984617628", "12251169 10 11241970395065839752", "12403260 363 18341333301840419728", "13052359 8 17969225709963436051", "13583140 156 16588593126698406673", "14576447 43 17989481931330113023", "14787075 74 18271807968584934505", "15142383 8 12535361086196198403", "15196674 1 18201725024236758473", "15664445 248 8934426498006017898", "15852999 172 17240776063875191523", "16945 1 18059030384278514158", "17834072 33 17846498140819686109", "1813 80 11527951157679415770", "18186145 218 18408609136788357596", "200 152 17418097619738029929", "20300324 65 17918278649416711481", "20567600 347 18187366523433157418", "20602899 9 16128391397348550718", "20645477 70 17988650661995617606", "21054139 6 18264477542096043967", "21267235 1 18059586788190060693", "21524375 3 18411704292100895380", "21709351 56 18411982429572201533", "221357 26 18060703883424995945", "22393880 68 18267304235718489653", "231179 274 17822005410834782453", "23402539 116 18338230578441396420", "23402655 69 18202003175415164781", "23419403 2 17199113558169896003", "23559900 14 18411146857481639718", "25 1 18340775866561339116", "25147074 1 18199182885398501713", "2871803 45 18412542106992242221", "298252 57 17989208165915066278", "3060560 45 18259981587246118510", "314173 85 10375876255545708346", "351380 180 18341896294563990400", "4340502 62 18040158414007616307", "474 4 18333736844217092484", "4990 188 17846506911010983828", "5104073 3 18201726115347895411", "57003041 33 18186799188534157661", "59755656 520 18260261992908491070", "603831 33 18342728599381054991", "6138700 20 18267313028434734486", "633830 44 18411986844777027796", "69090 78 18060139864171878606", "7364860 26 18120376462676506082", "7495541 125 15554159367540438455", "81228 2 17610349603203830178", "81539 233 17894908512145338866", "9709674 26 18130801035276768775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 1016, 10, -2 }, { 225, 10, -2 }, { 119, 10, -2 }, { 657, 10, -2 }, { 101, 10, -2 }, { -8, 10, -2 }, { -264, 10, -2 }, { -424, 10, -2 }, { -82, 10, -2 }, { 109, 10, -2 }, { 44, 10, -2 }, { 52, 10, -2 }, { -47, 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 { 784576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 47, 89, 22, 20, 42, 61, 85, 78, 102, 40, 25, 55, 41, 69, 63, 111, 96, 19, 16, 88, 92, 33, 52, 12, 97, 72, 27, 36, 3, 101, 32, 83, 50, 109, 51, 2, 58, 94, 34, 10, 45, 13, 26, 106, 115, 73, 74, 18, 113, 99, 64, 91, 112, 37, 7, 44, 86, 43, 114, 29, 104, 31, 6, 35, 77, 65, 81, 117, 9, 66, 49, 4, 79, 53, 80, 62, 5, 68, 118, 8, 90, 82, 14, 67, 23, 28, 46, 84, 100, 119, 116, 75, 98, 93, 105, 70, 108, 15, 48, 11, 57, 21, 107, 56, 60, 24, 17, 95, 39, 76, 54, 38, 110, 71, 87, 103, 59 } } } } }, 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", "10 -0.14", "11 0.27", "12 0.46", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.34", "18 0.18", "2 -0.82", "27 0.15", "28 0.15", "29 0.36", "3 -0.99", "30 0.36", "31 0.15", "32 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.14", "8 0.51", "9 -0.14" } }, { 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 { 38, 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 { "8", "1 19 hydrophobe", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 17 cation", "5 1 4 5 12 17 rings", "6 2 6 7 8 9 10 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }