PC-Compounds ::= { { id { id cid 5389004 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 7, 10, 11, 8, 10, 12, 9, 11, 13, 6, 14, 39, 7, 8, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 13, 35, 36, 37, 38, 15, 40, 16, 17, 18, 20, 19, 21, 22, 21, 41, 23, 42, 43, 24, 44, 24, 45, 46 }, order { double, single, single, single, single, single, single, single, 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, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 5, lbottom 40, right 15, rtop 16, rbottom 17, parity same, 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 }, conformers { { x { { -11833, 10, -4 }, { 42715, 10, -4 }, { 35376, 10, -4 }, { 35795, 10, -4 }, { 5656, 10, -4 }, { 19294, 10, -4 }, { 29033, 10, -4 }, { 2144, 10, -3 }, { 21808, 10, -4 }, { 44866, 10, -4 }, { 45211, 10, -4 }, { 38934, 10, -4 }, { 39175, 10, -4 }, { -5196, 10, -4 }, { -1807, 10, -3 }, { -29407, 10, -4 }, { -20686, 10, -4 }, { -42512, 10, -4 }, { -34895, 10, -4 }, { -2777, 10, -3 }, { -44861, 10, -4 }, { -53554, 10, -4 }, { -38822, 10, -4 }, { -517, 10, -2 }, { 27355, 10, -4 }, { 27596, 10, -4 }, { 14928, 10, -4 }, { 18463, 10, -4 }, { 19064, 10, -4 }, { 15298, 10, -4 }, { 5521, 10, -3 }, { 44169, 10, -4 }, { 44744, 10, -4 }, { 55563, 10, -4 }, { 48812, 10, -4 }, { 32162, 10, -4 }, { 32533, 10, -4 }, { 49168, 10, -4 }, { 4227, 10, -4 }, { -2483, 10, -4 }, { -36962, 10, -4 }, { -17946, 10, -4 }, { -55139, 10, -4 }, { -63702, 10, -4 }, { -37334, 10, -4 }, { -60283, 10, -4 } }, y { { 28292, 10, -4 }, { 11115, 10, -4 }, { -7805, 10, -4 }, { -7586, 10, -4 }, { 9548, 10, -4 }, { 461, 10, -3 }, { 16466, 10, -4 }, { -3724, 10, -4 }, { -354, 10, -3 }, { 3201, 10, -4 }, { 3388, 10, -4 }, { -20051, 10, -4 }, { -1993, 10, -3 }, { 1464, 10, -4 }, { 5018, 10, -4 }, { -4551, 10, -4 }, { 198, 10, -2 }, { 633, 10, -4 }, { 23998, 10, -4 }, { -1851, 10, -3 }, { 15098, 10, -4 }, { -8036, 10, -4 }, { -27062, 10, -4 }, { -21836, 10, -4 }, { 22869, 10, -4 }, { 22986, 10, -4 }, { -12546, 10, -4 }, { 2275, 10, -4 }, { 258, 10, -3 }, { -1235, 10, -3 }, { -467, 10, -4 }, { 10009, 10, -4 }, { 10322, 10, -4 }, { -268, 10, -4 }, { -23282, 10, -4 }, { -28047, 10, -4 }, { -27891, 10, -4 }, { -2308, 10, -3 }, { 19578, 10, -4 }, { -9008, 10, -4 }, { 34645, 10, -4 }, { -2314, 10, -3 }, { 18598, 10, -4 }, { -4118, 10, -4 }, { -37823, 10, -4 }, { -28486, 10, -4 } }, z { { 69, 10, -4 }, { -262, 10, -4 }, { -14737, 10, -4 }, { 14682, 10, -4 }, { 299, 10, -4 }, { 99, 10, -4 }, { -109, 10, -4 }, { -12685, 10, -4 }, { 12946, 10, -4 }, { -12502, 10, -4 }, { 1203, 10, -3 }, { -7653, 10, -4 }, { 7683, 10, -4 }, { 242, 10, -4 }, { 114, 10, -4 }, { 6, 10, -3 }, { 24, 10, -4 }, { -74, 10, -4 }, { -113, 10, -4 }, { 137, 10, -4 }, { -157, 10, -4 }, { -127, 10, -4 }, { 83, 10, -4 }, { -49, 10, -4 }, { -8874, 10, -4 }, { 8612, 10, -4 }, { -13016, 10, -4 }, { -21405, 10, -4 }, { 21657, 10, -4 }, { 13573, 10, -4 }, { -12815, 10, -4 }, { -21093, 10, -4 }, { 20535, 10, -4 }, { 12111, 10, -4 }, { -11208, 10, -4 }, { -10945, 10, -4 }, { 1131, 10, -3 }, { 1098, 10, -3 }, { 314, 10, -4 }, { 32, 10, -3 }, { -177, 10, -4 }, { 24, 10, -3 }, { -259, 10, -4 }, { -23, 10, -3 }, { 143, 10, -4 }, { -91, 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 "00523ACC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889877, 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 { 71679, 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 { "10319926 262 18197477581428811074", "10369192 42 17341227622604941160", "10616163 171 18411139155856542415", "11405975 8 18271810064375747481", "11552529 35 17560520728576091263", "11796584 16 18197220248337027318", "12107183 9 17903066733825440801", "12236239 1 17749106690406796017", "12553582 1 18268985565349643375", "12616971 3 17167859729601649113", "12788726 201 18408046229768551419", "13167823 11 18333729109038819811", "13224815 77 18412263930233656801", "13583140 156 17774424045232355936", "14251751 18 18340484465862992778", "14790565 3 17836089970947778177", "15042514 8 18409451376234179217", "15196674 1 18410855447538814915", "15250474 111 18334005073536177251", "15352361 1 18339361967601344719", "15537594 2 18187941568330417065", "15788980 27 18186802461008820355", "15961568 22 18189616227699051788", "17349148 13 16877936135871710200", "17492 89 18410011022440430114", "17844677 252 18412831291282378945", "17857418 61 18334287665251396275", "1813 80 17821450192276129613", "18681886 176 18339927112679018100", "19958102 18 18115012027665936671", "20403669 9 18341051904172957967", "20511986 3 17822836654642190585", "21033648 29 16988836164320115769", "21065201 7 18340204094233401912", "21267235 1 18336836389540101267", "22393880 68 18339088094648494886", "22646028 1 18113335301685699017", "23557571 272 18343023302182122313", "23559900 14 18271530788770354668", "239999 70 18201163243268341766", "3004659 81 18187364337289314262", "312423 11 18260840297058356189", "32027 91 17980474564799221534", "335352 9 18410291454920944085", "338550 245 18261111812096039426", "4214541 1 18410573968335773705", "474 4 17241904266296286308", "5104073 3 18272652316084031169", "633830 44 16298674871348890160", "67856867 119 18188488098545458908", "6823239 73 18129671803161243078", "9709674 26 18409733988480567371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 1254, 10, -2 }, { 272, 10, -2 }, { 107, 10, -2 }, { 236, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 398, 10, -2 }, { -4, 10, -2 }, { 257, 10, -2 }, { 0, 10, 0 }, { -164, 10, -2 }, { 22, 10, -2 }, { 1, 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 { 1035707, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 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 "2012.02.08" }, value ivec { 1, 7, 6, 9, 5, 2, 8, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.54", "11 0.54", "12 0.27", "13 0.27", "14 -0.05", "15 -0.01", "16 0.03", "17 0.54", "18 0.03", "19 -0.14", "2 -0.81", "20 -0.15", "21 -0.18", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "39 0.4", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.87", "6 0.37", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 34, 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 { "12", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 15 16 17 18 19 21 rings", "6 16 18 20 22 23 24 rings", "6 2 3 6 7 8 10 rings", "6 2 4 6 7 9 11 rings", "7 2 3 4 10 11 12 13 rings", "7 3 4 6 8 9 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }