PC-Compounds ::= { { id { id cid 4788 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 13, 31, 14, 32, 19, 33, 20, 34, 7, 8, 21, 22, 9, 23, 24, 11, 12, 10, 13, 14, 17, 25, 18, 26, 15, 16, 19, 27, 19, 28, 20, 29, 20, 30 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, 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 }, conformers { { x { { -10051, 10, -4 }, { -20592, 10, -4 }, { -2428, 10, -3 }, { -57279, 10, -4 }, { 64223, 10, -4 }, { 15374, 10, -4 }, { 372, 10, -3 }, { 28423, 10, -4 }, { -9779, 10, -4 }, { -2213, 10, -3 }, { 32434, 10, -4 }, { 36217, 10, -4 }, { -27109, 10, -4 }, { -28965, 10, -4 }, { -38923, 10, -4 }, { -40779, 10, -4 }, { 44513, 10, -4 }, { 48297, 10, -4 }, { -45758, 10, -4 }, { 52445, 10, -4 }, { 13384, 10, -4 }, { 16208, 10, -4 }, { 5473, 10, -4 }, { 2841, 10, -4 }, { 26315, 10, -4 }, { 33063, 10, -4 }, { -42752, 10, -4 }, { -46168, 10, -4 }, { 47627, 10, -4 }, { 54428, 10, -4 }, { -12652, 10, -4 }, { -30328, 10, -4 }, { -59243, 10, -4 }, { 65511, 10, -4 } }, y { { 14716, 10, -4 }, { -17231, 10, -4 }, { 22925, 10, -4 }, { -11222, 10, -4 }, { -6846, 10, -4 }, { 4245, 10, -4 }, { 4857, 10, -4 }, { 1282, 10, -4 }, { 7953, 10, -4 }, { 2969, 10, -4 }, { -11894, 10, -4 }, { 11778, 10, -4 }, { -9522, 10, -4 }, { 10692, 10, -4 }, { -14288, 10, -4 }, { 5925, 10, -4 }, { -14637, 10, -4 }, { 9036, 10, -4 }, { -6565, 10, -4 }, { -4172, 10, -4 }, { -3367, 10, -4 }, { 13717, 10, -4 }, { 12654, 10, -4 }, { -4706, 10, -4 }, { -20111, 10, -4 }, { 22096, 10, -4 }, { -24034, 10, -4 }, { 1188, 10, -3 }, { -2497, 10, -3 }, { 17229, 10, -4 }, { -127, 10, -2 }, { 26765, 10, -4 }, { -19999, 10, -4 }, { -16482, 10, -4 } }, z { { 19508, 10, -4 }, { 15973, 10, -4 }, { -10051, 10, -4 }, { -13809, 10, -4 }, { -13695, 10, -4 }, { 12259, 10, -4 }, { 2358, 10, -4 }, { 5329, 10, -4 }, { 9046, 10, -4 }, { 3104, 10, -4 }, { 3695, 10, -4 }, { 698, 10, -4 }, { 6815, 10, -4 }, { -6287, 10, -4 }, { 1134, 10, -4 }, { -11968, 10, -4 }, { -2718, 10, -4 }, { -5715, 10, -4 }, { -8257, 10, -4 }, { -7421, 10, -4 }, { 19916, 10, -4 }, { 17746, 10, -4 }, { -5153, 10, -4 }, { -2942, 10, -4 }, { 7308, 10, -4 }, { 1962, 10, -4 }, { 4065, 10, -4 }, { -19297, 10, -4 }, { -3993, 10, -4 }, { -9367, 10, -4 }, { 19233, 10, -4 }, { -16629, 10, -4 }, { -10105, 10, -4 }, { -14004, 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 "000012B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561529, 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 { 35523, 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 { "10014705 185 14562536188626740344", "10498660 4 17530962492745373488", "11089746 13 15285639928435747940", "11543360 7 18260266352220765816", "12363563 72 17632579353047409400", "12596602 18 15267341825519221826", "12670546 177 18333449828974909748", "12954195 1 18200302231481045757", "13668630 136 17704356571857677038", "13675066 3 9799695887645501216", "13914758 101 14405188336062949097", "1420 369 17060337426859599782", "14341114 328 11743831508317941474", "14420673 8 12103030915110840820", "14528608 73 17821731658826299228", "14576447 43 18272937094745211930", "14849402 71 12894485803750342234", "15163728 17 16227992719935616127", "15188451 53 13973671837355964125", "15209289 33 14908181966637589086", "15575132 122 16443893969895268269", "15880784 105 16486975111419433594", "15961568 22 17459470134143561044", "17780758 139 13470407734418763422", "17870717 6 18409451379822362207", "1813 80 16271934847514639016", "18222031 100 16702297983534040497", "193927 3 17489316278235796052", "19784866 240 17561082544715830855", "200 152 17988923370532600608", "204376 136 12901543533515960641", "20645477 70 18060700594128335148", "20871999 31 18260829280403912569", "21637258 2 16415185824394395911", "221357 26 18410570695212056580", "22393880 68 18333730200377322226", "22646028 1 16988844973472112672", "22849339 104 17967823794173466843", "23402655 69 17749394728810940208", "23559900 14 18263076768118204216", "23596394 208 18410570695797437376", "27216 239 10665230345740111849", "2871803 45 18409728469711297266", "3004659 81 18413666911771932642", "312423 11 17203615904051775328", "34797466 226 18335424620583517484", "351380 3 17203608198510907886", "4028521 119 16732695034903895797", "4259306 186 18131914853735902574", "465052 167 17060339677316857710", "4921388 177 17603595148555216443", "542803 24 15068340125011847634", "7970288 3 17132113554489991198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1351, 10, -2 }, { 17, 10, -1 }, { 139, 10, -2 }, { 854, 10, -2 }, { 1, 10, -1 }, { 21, 10, -2 }, { -399, 10, -2 }, { -722, 10, -2 }, { -68, 10, -2 }, { 3, 10, -2 }, { -57, 10, -2 }, { 8, 10, -2 }, { 5, 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 { 822672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2104, 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, 12, 9, 13, 15, 17, 14, 16, 8, 4, 6, 18, 3, 7, 10, 2, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "34 0.45", "4 -0.53", "5 -0.53", "6 0.14", "7 0.06", "8 -0.14", "9 0.42" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "6 10 13 14 15 16 19 rings", "6 8 11 12 17 18 20 rings" } } }, count { heavy-atom 20, 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 50 } } }