PC-Compounds ::= { { id { id cid 4815572 }, 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, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 24, 27, 8, 10, 31, 6, 16, 32, 8, 11, 7, 8, 28, 9, 29, 30, 12, 13, 11, 14, 15, 19, 33, 20, 34, 17, 35, 18, 36, 22, 18, 37, 38, 21, 39, 21, 40, 41, 23, 42, 24, 43, 25, 26, 44, 27, 45, 46 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 28, parity any, type tetrahedral }, planar { left 22, ltop 16, lbottom 42, right 23, rtop 24, rbottom 43, parity any, 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 { { 2028, 10, -3 }, { 58422, 10, -4 }, { -20358, 10, -4 }, { 9494, 10, -4 }, { -16391, 10, -4 }, { -4162, 10, -4 }, { -7501, 10, -4 }, { -13513, 10, -4 }, { -20631, 10, -4 }, { -28171, 10, -4 }, { -25517, 10, -4 }, { -32289, 10, -4 }, { -20782, 10, -4 }, { -37059, 10, -4 }, { -3203, 10, -3 }, { 20477, 10, -4 }, { -4345, 10, -3 }, { -40996, 10, -4 }, { -44419, 10, -4 }, { -32914, 10, -4 }, { -44732, 10, -4 }, { 33161, 10, -4 }, { 44925, 10, -4 }, { 57567, 10, -4 }, { 69829, 10, -4 }, { 79097, 10, -4 }, { 71662, 10, -4 }, { -4251, 10, -4 }, { 493, 10, -4 }, { -7694, 10, -4 }, { -198, 10, -2 }, { 10778, 10, -4 }, { -32173, 10, -4 }, { -11634, 10, -4 }, { -38949, 10, -4 }, { -30191, 10, -4 }, { -50462, 10, -4 }, { -46117, 10, -4 }, { -53619, 10, -4 }, { -3316, 10, -3 }, { -54176, 10, -4 }, { 32551, 10, -4 }, { 45198, 10, -4 }, { 72034, 10, -4 }, { 89849, 10, -4 }, { 74152, 10, -4 } }, y { { -17646, 10, -4 }, { 10958, 10, -4 }, { 9781, 10, -4 }, { -1199, 10, -4 }, { 12937, 10, -4 }, { -5741, 10, -4 }, { -17361, 10, -4 }, { 5649, 10, -4 }, { -24088, 10, -4 }, { 20449, 10, -4 }, { 22221, 10, -4 }, { -19348, 10, -4 }, { -34875, 10, -4 }, { 28455, 10, -4 }, { 32546, 10, -4 }, { -7651, 10, -4 }, { 38684, 10, -4 }, { 40709, 10, -4 }, { -2556, 10, -3 }, { -41086, 10, -4 }, { -36428, 10, -4 }, { -913, 10, -4 }, { -5717, 10, -4 }, { 21, 10, -3 }, { -3899, 10, -4 }, { 5031, 10, -4 }, { 13878, 10, -4 }, { -9915, 10, -4 }, { -24891, 10, -4 }, { -13657, 10, -4 }, { 5723, 10, -4 }, { 6853, 10, -4 }, { -10937, 10, -4 }, { -38555, 10, -4 }, { 26862, 10, -4 }, { 34201, 10, -4 }, { 45176, 10, -4 }, { 48742, 10, -4 }, { -21941, 10, -4 }, { -49544, 10, -4 }, { -41265, 10, -4 }, { 7871, 10, -4 }, { -1451, 10, -3 }, { -12219, 10, -4 }, { 502, 10, -3 }, { 22359, 10, -4 } }, z { { -11196, 10, -4 }, { 6998, 10, -4 }, { -11816, 10, -4 }, { 1147, 10, -4 }, { 9825, 10, -4 }, { -1298, 10, -4 }, { 8489, 10, -4 }, { -726, 10, -4 }, { 5271, 10, -4 }, { -818, 10, -3 }, { 5372, 10, -4 }, { 11073, 10, -4 }, { -3427, 10, -4 }, { -15362, 10, -4 }, { 12331, 10, -4 }, { -4086, 10, -4 }, { -8278, 10, -4 }, { 5322, 10, -4 }, { 8099, 10, -4 }, { -64, 10, -2 }, { -637, 10, -4 }, { -48, 10, -4 }, { -435, 10, -3 }, { -1098, 10, -4 }, { -5422, 10, -4 }, { 469, 10, -4 }, { 7928, 10, -4 }, { -11466, 10, -4 }, { 8304, 10, -4 }, { 18834, 10, -4 }, { -21064, 10, -4 }, { 7218, 10, -4 }, { 17942, 10, -4 }, { -7982, 10, -4 }, { -25917, 10, -4 }, { 22899, 10, -4 }, { -13465, 10, -4 }, { 10558, 10, -4 }, { 12596, 10, -4 }, { -13209, 10, -4 }, { -2952, 10, -4 }, { 6299, 10, -4 }, { -10739, 10, -4 }, { -11963, 10, -4 }, { -588, 10, -4 }, { 14139, 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 "00497AD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485987, 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 { 45779, 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 { "10050765 1 18338517435508923346", "10290309 65 18272379629043781758", "10319688 45 18125155189234917582", "10411042 1 18121783000627239307", "11101153 10 18045227287202820564", "12107698 1 18264204884881760138", "12403259 118 18334856160899036364", "12741549 16 17605271981867593671", "12788726 201 18262227915377743691", "13540713 4 18199767859638853142", "13540713 5 17968921003909600242", "14028597 1 17530960306892344723", "14068700 675 18116429447771275790", "14347332 77 18265335186887611428", "15439362 3 17979072674371932558", "16087824 20 18410293611132053095", "16114785 44 18261684696757073755", "17844677 252 18338803420506379416", "21033648 144 18336821975582468236", "21236236 1 18408041827490681426", "2132832 1 17896323687084978772", "23929065 36 18339348768860973800", "249057 25 17749393719778456404", "255183 313 18267606666552566929", "27425 322 17911802371410736493", "2747138 104 18190750932578423466", "283562 15 18334009527665254571", "4073 2 18412265009246530830", "4258327 124 18040727969188450028", "4409770 3 18410288125820603863", "5104073 3 18334007260586771018", "5969126 39 18269548493775545871", "59755656 520 18263643974309901604", "6677587 24 15872737149994059735", "6698420 124 17984998002452920712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 1657, 10, -2 }, { 565, 10, -2 }, { 113, 10, -2 }, { 4681, 10, -2 }, { 24, 10, -2 }, { -5, 10, -2 }, { 508, 10, -2 }, { 72, 10, -2 }, { -1498, 10, -2 }, { -25, 10, -2 }, { -81, 10, -2 }, { 42, 10, -2 }, { 128, 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 { 116198, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, 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, 61, 46, 6, 94, 47, 85, 45, 95, 78, 3, 100, 91, 80, 9, 84, 101, 79, 104, 68, 25, 7, 54, 59, 66, 99, 33, 75, 77, 63, 18, 8, 86, 37, 29, 60, 70, 38, 93, 89, 2, 103, 39, 57, 19, 15, 35, 34, 67, 22, 58, 16, 62, 40, 102, 48, 43, 23, 41, 64, 72, 81, 96, 32, 71, 24, 20, 56, 53, 36, 82, 51, 5, 28, 10, 97, 17, 42, 11, 26, 27, 73, 65, 30, 14, 76, 83, 50, 92, 12, 87, 98, 90, 4, 21, 69, 52, 55, 74, 49, 13, 88, 44, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.15", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.11", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.01", "3 0.03", "31 0.27", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 0.48", "7 0.14", "8 0.01", "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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 3 5 8 cation", "5 2 24 25 26 27 rings", "5 3 5 8 10 11 rings", "6 10 11 14 15 17 18 rings", "6 9 12 13 19 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }