PC-Compounds ::= { { id { id cid 39468 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21 }, aid2 { 16, 17, 10, 46, 18, 5, 8, 28, 13, 14, 15, 7, 9, 22, 23, 12, 16, 10, 24, 25, 11, 26, 27, 17, 29, 18, 30, 31, 18, 19, 32, 33, 34, 35, 36, 37, 38, 39, 40, 20, 41, 42, 21, 43, 21, 44, 45 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 17, below 29, parity clockwise, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 2566, 10, -4 }, { 25108, 10, -4 }, { -485, 10, -2 }, { 31921, 10, -4 }, { 37781, 10, -4 }, { -8166, 10, -4 }, { -16603, 10, -4 }, { 31039, 10, -4 }, { -16628, 10, -4 }, { 25007, 10, -4 }, { -28165, 10, -4 }, { -30223, 10, -4 }, { 3855, 10, -3 }, { 51845, 10, -4 }, { 29025, 10, -4 }, { -10682, 10, -4 }, { 10675, 10, -4 }, { -36685, 10, -4 }, { -3781, 10, -3 }, { -18254, 10, -4 }, { -318, 10, -2 }, { -3225, 10, -4 }, { -432, 10, -4 }, { 25031, 10, -4 }, { 4089, 10, -3 }, { -10411, 10, -4 }, { -20572, 10, -4 }, { 22635, 10, -4 }, { 31297, 10, -4 }, { -34506, 10, -4 }, { -24492, 10, -4 }, { 44679, 10, -4 }, { 42998, 10, -4 }, { 286, 10, -2 }, { 51891, 10, -4 }, { 57701, 10, -4 }, { 57353, 10, -4 }, { 18602, 10, -4 }, { 3244, 10, -3 }, { 29408, 10, -4 }, { 1012, 10, -3 }, { 7078, 10, -4 }, { -48376, 10, -4 }, { -13845, 10, -4 }, { -37695, 10, -4 }, { 21594, 10, -4 } }, y { { 14509, 10, -4 }, { 3019, 10, -3 }, { -15767, 10, -4 }, { -1559, 10, -4 }, { -14128, 10, -4 }, { -11884, 10, -4 }, { 105, 10, -4 }, { 7959, 10, -4 }, { -22994, 10, -4 }, { 21312, 10, -4 }, { -26591, 10, -4 }, { -1164, 10, -4 }, { -23671, 10, -4 }, { -11315, 10, -4 }, { -20199, 10, -4 }, { 12804, 10, -4 }, { 20063, 10, -4 }, { -14544, 10, -4 }, { 10124, 10, -4 }, { 24044, 10, -4 }, { 22705, 10, -4 }, { -15406, 10, -4 }, { -9175, 10, -4 }, { 4325, 10, -4 }, { 10438, 10, -4 }, { -3183, 10, -3 }, { -19741, 10, -4 }, { -3308, 10, -4 }, { 25805, 10, -4 }, { -34027, 10, -4 }, { -30888, 10, -4 }, { -19475, 10, -4 }, { -33268, 10, -4 }, { -25753, 10, -4 }, { -6542, 10, -4 }, { -5133, 10, -4 }, { -20724, 10, -4 }, { -21082, 10, -4 }, { -3038, 10, -3 }, { -14796, 10, -4 }, { 13821, 10, -4 }, { 30094, 10, -4 }, { 9326, 10, -4 }, { 33972, 10, -4 }, { 31469, 10, -4 }, { 38745, 10, -4 } }, z { { 4233, 10, -4 }, { 10249, 10, -4 }, { -4255, 10, -4 }, { -7535, 10, -4 }, { -3081, 10, -4 }, { 5337, 10, -4 }, { 1938, 10, -4 }, { 3455, 10, -4 }, { 11413, 10, -4 }, { -967, 10, -4 }, { 2196, 10, -4 }, { -1205, 10, -4 }, { -15046, 10, -4 }, { 2313, 10, -4 }, { 7945, 10, -4 }, { 1448, 10, -4 }, { -6088, 10, -4 }, { -1146, 10, -4 }, { -4521, 10, -4 }, { -1866, 10, -4 }, { -4817, 10, -4 }, { -3793, 10, -4 }, { 12608, 10, -4 }, { 11849, 10, -4 }, { 7545, 10, -4 }, { 1324, 10, -3 }, { 21129, 10, -4 }, { -11355, 10, -4 }, { -8747, 10, -4 }, { 7148, 10, -4 }, { -7189, 10, -4 }, { -2311, 10, -3 }, { -12176, 10, -4 }, { -19153, 10, -4 }, { 12169, 10, -4 }, { -4597, 10, -4 }, { 3557, 10, -4 }, { 4772, 10, -4 }, { 10215, 10, -4 }, { 17452, 10, -4 }, { -15076, 10, -4 }, { -8654, 10, -4 }, { -6927, 10, -4 }, { -2008, 10, -4 }, { -7351, 10, -4 }, { 7246, 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 "00009A2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 501099, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45694, 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 { "10616163 171 18265055923518319300", "10693767 8 18055332881673877015", "10764073 3 17540019067413596993", "11458722 379 18262237716239287875", "12422481 6 18198650807759850499", "12553582 1 18195827192900370712", "12596599 1 18127982910171867050", "12633257 1 18269565956853874320", "13140716 1 18410865377640184841", "13533116 47 18271809089961353689", "14251757 17 18410571760395471362", "14790565 3 17546447778325485281", "14866123 147 17407688311314121312", "14931854 50 18260548892318139958", "15196674 1 18409729552042880204", "15352361 1 18411700955054043102", "15536298 74 18411415145906496817", "15635459 17 18341338876533825134", "17492 89 18411699915134329135", "19591789 44 17903917756110545665", "20403669 9 18411704287442464094", "20645477 70 18341331205474106894", "21285901 2 17970614402218617629", "221490 88 18410860992505091960", "23557571 272 18342170043021337994", "23559900 14 18339353158434172736", "314173 41 18339084783397306516", "335352 9 18337670815638850845", "350125 39 18263645078982069073", "4280585 95 18263933125453655510", "463206 1 18053943128223188303", "5104073 3 18413108376702306417", "5309563 4 17543641184622055243", "6433294 58 18340769359438180222", "6823239 73 18341890775984364906", "9709674 26 18337672022123584632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 946, 10, -2 }, { 368, 10, -2 }, { 96, 10, -2 }, { 444, 10, -2 }, { 54, 10, -2 }, { -7, 10, -2 }, { -428, 10, -2 }, { -158, 10, -2 }, { -24, 10, -2 }, { 26, 10, -2 }, { 57, 10, -2 }, { -28, 10, -2 }, { 109, 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 { 847015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2358, 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, 47, 23, 52, 18, 58, 11, 49, 44, 14, 3, 24, 43, 53, 38, 32, 22, 41, 57, 31, 40, 25, 19, 13, 54, 28, 34, 48, 45, 29, 30, 16, 36, 17, 42, 12, 39, 37, 50, 15, 4, 56, 33, 51, 8, 46, 20, 9, 59, 21, 26, 6, 10, 35, 7, 2, 5, 27, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.28", "11 0.06", "12 0.09", "16 0.08", "17 0.28", "18 0.42", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "28 0.36", "3 -0.57", "4 -0.9", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "5 0.27", "6 0.14", "7 -0.14", "8 0.27" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "4 5 13 14 15 hydrophobe", "6 6 7 9 11 12 18 rings", "6 7 12 16 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }