PC-Compounds ::= { { id { id cid 64471145 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 10, 6, 24, 9, 17, 9, 16, 7, 8, 9, 19, 20, 21, 22, 23, 11, 13, 12, 25, 14, 16, 15, 26, 15, 27, 28, 18, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 9, 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 }, conformers { { x { { 6536, 10, -4 }, { 29202, 10, -4 }, { 31353, 10, -4 }, { 42318, 10, -4 }, { -51715, 10, -4 }, { 25496, 10, -4 }, { 10626, 10, -4 }, { 28179, 10, -4 }, { 34114, 10, -4 }, { -6484, 10, -4 }, { -1637, 10, -3 }, { -29634, 10, -4 }, { -9862, 10, -4 }, { -33012, 10, -4 }, { -23127, 10, -4 }, { -39943, 10, -4 }, { 38852, 10, -4 }, { -36529, 10, -4 }, { 522, 10, -3 }, { 8782, 10, -4 }, { 38855, 10, -4 }, { 25167, 10, -4 }, { 2291, 10, -3 }, { 38394, 10, -4 }, { -14138, 10, -4 }, { -22, 10, -2 }, { -43286, 10, -4 }, { -25753, 10, -4 }, { 35672, 10, -4 }, { 49541, 10, -4 }, { 36833, 10, -4 }, { -28607, 10, -4 }, { -33482, 10, -4 }, { -45373, 10, -4 } }, y { { -3277, 10, -4 }, { 24056, 10, -4 }, { -11416, 10, -4 }, { 2846, 10, -4 }, { 7144, 10, -4 }, { 11589, 10, -4 }, { 9341, 10, -4 }, { 12367, 10, -4 }, { 759, 10, -4 }, { -69, 10, -2 }, { 2885, 10, -4 }, { -811, 10, -4 }, { -20383, 10, -4 }, { -14293, 10, -4 }, { -24078, 10, -4 }, { 939, 10, -3 }, { -22432, 10, -4 }, { 23213, 10, -4 }, { 17624, 10, -4 }, { 9719, 10, -4 }, { 13938, 10, -4 }, { 3258, 10, -4 }, { 20871, 10, -4 }, { 25971, 10, -4 }, { 13407, 10, -4 }, { -28045, 10, -4 }, { -17363, 10, -4 }, { -34575, 10, -4 }, { -31486, 10, -4 }, { -20915, 10, -4 }, { -23662, 10, -4 }, { 22581, 10, -4 }, { 29745, 10, -4 }, { 27389, 10, -4 } }, z { { 4975, 10, -4 }, { -3227, 10, -4 }, { 1722, 10, -4 }, { -12666, 10, -4 }, { 1857, 10, -4 }, { 2608, 10, -4 }, { -219, 10, -4 }, { 17632, 10, -4 }, { -3812, 10, -4 }, { 278, 10, -3 }, { 1732, 10, -4 }, { -501, 10, -4 }, { 1594, 10, -4 }, { -1688, 10, -4 }, { -642, 10, -4 }, { -1593, 10, -4 }, { -3496, 10, -4 }, { -7055, 10, -4 }, { 4501, 10, -4 }, { -1104, 10, -3 }, { 19584, 10, -4 }, { 22905, 10, -4 }, { 22106, 10, -4 }, { -69, 10, -3 }, { 3017, 10, -4 }, { 2396, 10, -4 }, { -3469, 10, -4 }, { -1577, 10, -4 }, { 1739, 10, -4 }, { -1721, 10, -4 }, { -14179, 10, -4 }, { -14564, 10, -4 }, { 1157, 10, -4 }, { -11962, 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 "03D7C06900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513188, 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 { 30456, 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 { "10608611 8 18340483486203832009", "10616163 171 18267870656079657278", "10922523 26 18412543240552274543", "11405975 8 18272370888388935619", "116883 192 18198348342987482236", "12173636 292 18410282628035306423", "12500047 106 18412261770097423454", "12932764 1 17416406678260198402", "13296908 3 18201158874685331738", "13544592 145 18342176627058106598", "13583140 156 17631441439937425162", "14178342 30 18192414489038424066", "14866123 147 17047964352119616666", "15099037 51 18339643321881394063", "15442244 35 18410292484679230402", "17492 89 18338234976283127387", "18186145 218 18201722859694229545", "200 152 15769781242736377417", "20510252 161 18268148837227350107", "20645477 56 18410851109732778433", "20645477 70 17346884472416125220", "21524375 3 18411698747593736259", "22943178 12 18058728142628492882", "23402655 69 18409735071065416660", "23557571 272 18198354029381867823", "23559900 14 18272086111125647624", "2838139 119 16373498863356021751", "3004659 81 18189624848230774806", "3545911 37 18413389860353230072", "4214541 1 18411138056254880039", "474 4 16589998380253289796", "495365 180 17560506374594726738", "5104073 3 18411136965275503323", "5161694 15 18131355219265099260", "543358 83 18410862027650407886", "58051976 100 18411422838383048983", "633830 44 17530965786805974067", "6430166 295 18336541634070811249", "74978 22 18411420639364795192", "7832392 63 18336263534833069116", "93112 12 18411703222379810076", "9709674 26 18338800138302597922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 939, 10, -2 }, { 259, 10, -2 }, { 92, 10, -2 }, { 108, 10, -2 }, { 46, 10, -2 }, { 18, 10, -2 }, { -176, 10, -2 }, { -136, 10, -2 }, { 19, 10, -2 }, { -22, 10, -2 }, { -79, 10, -2 }, { -3, 10, -1 }, { 72, 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 { 702245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 197, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 46, 112, 65, 16, 96, 115, 111, 5, 71, 92, 43, 67, 64, 97, 98, 66, 18, 26, 56, 21, 94, 109, 101, 72, 2, 75, 89, 61, 54, 68, 73, 40, 81, 95, 113, 52, 107, 22, 31, 108, 114, 20, 9, 44, 30, 100, 117, 37, 17, 48, 90, 57, 35, 86, 79, 70, 27, 36, 6, 93, 42, 106, 14, 33, 88, 104, 29, 51, 82, 11, 53, 50, 110, 116, 58, 83, 99, 19, 69, 74, 28, 84, 1, 23, 7, 102, 118, 63, 8, 25, 62, 55, 85, 45, 41, 39, 47, 105, 32, 60, 10, 91, 59, 87, 13, 49, 78, 34, 24, 103, 3, 38, 76, 77, 12, 15, 80 } } } } }, 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 0.08", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.42", "17 0.28", "18 0.06", "2 -0.68", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.43", "4 -0.57", "5 -0.57", "6 0.34", "7 0.28", "9 0.66" } }, { 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 { 6, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 2 } } }