PC-Compounds ::= { { id { id cid 5281115 }, 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, 47, 48, 49, 50 }, element { o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 50, 11, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 15, 35, 13, 14, 36, 37, 17, 38, 39, 16, 40, 41, 18, 42, 19, 43, 44, 45, 46, 20, 47, 20, 48, 49 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 35, right 15, rtop 18, rbottom 42, parity same, type planar }, planar { left 16, ltop 14, lbottom 43, right 19, rtop 48, rbottom 20, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 47, right 20, rtop 49, rbottom 19, parity opposite, 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, 47, 48, 49, 50 }, conformers { { x { { -82716, 10, -4 }, { -71666, 10, -4 }, { -29711, 10, -4 }, { -19999, 10, -4 }, { -41455, 10, -4 }, { -8416, 10, -4 }, { -51076, 10, -4 }, { 1208, 10, -4 }, { -62816, 10, -4 }, { 1223, 10, -3 }, { -72603, 10, -4 }, { 64294, 10, -4 }, { 53336, 10, -4 }, { 59638, 10, -4 }, { 2428, 10, -3 }, { 55716, 10, -4 }, { 58134, 10, -4 }, { 27946, 10, -4 }, { 43669, 10, -4 }, { 40007, 10, -4 }, { -33669, 10, -4 }, { -2414, 10, -3 }, { -15941, 10, -4 }, { -25583, 10, -4 }, { -37556, 10, -4 }, { -46974, 10, -4 }, { -2905, 10, -4 }, { -1248, 10, -3 }, { -54904, 10, -4 }, { -45605, 10, -4 }, { 4926, 10, -4 }, { -444, 10, -3 }, { -59011, 10, -4 }, { -6832, 10, -3 }, { 10149, 10, -4 }, { 72993, 10, -4 }, { 67672, 10, -4 }, { 44532, 10, -4 }, { 50185, 10, -4 }, { 51377, 10, -4 }, { 67842, 10, -4 }, { 3167, 10, -3 }, { 63307, 10, -4 }, { 61023, 10, -4 }, { 66763, 10, -4 }, { 50168, 10, -4 }, { 20627, 10, -4 }, { 36161, 10, -4 }, { 47567, 10, -4 }, { -89042, 10, -4 } }, y { { 22116, 10, -4 }, { 2183, 10, -3 }, { -9215, 10, -4 }, { -1882, 10, -3 }, { -4586, 10, -4 }, { -23501, 10, -4 }, { 476, 10, -3 }, { -32956, 10, -4 }, { 9205, 10, -4 }, { -38036, 10, -4 }, { 18197, 10, -4 }, { 26845, 10, -4 }, { 31895, 10, -4 }, { 15359, 10, -4 }, { -32219, 10, -4 }, { 3081, 10, -4 }, { 43751, 10, -4 }, { -2038, 10, -3 }, { -2744, 10, -4 }, { -14583, 10, -4 }, { -14114, 10, -4 }, { -409, 10, -4 }, { -1389, 10, -3 }, { -27584, 10, -4 }, { 533, 10, -4 }, { -13376, 10, -4 }, { -14722, 10, -4 }, { -28523, 10, -4 }, { -323, 10, -4 }, { 13587, 10, -4 }, { -2835, 10, -3 }, { -41727, 10, -4 }, { 14664, 10, -4 }, { 395, 10, -4 }, { -46824, 10, -4 }, { 23644, 10, -4 }, { 351, 10, -2 }, { 34883, 10, -4 }, { 23933, 10, -4 }, { 18823, 10, -4 }, { 12657, 10, -4 }, { -36524, 10, -4 }, { -1178, 10, -4 }, { 52103, 10, -4 }, { 41015, 10, -4 }, { 47211, 10, -4 }, { -15794, 10, -4 }, { 1533, 10, -4 }, { -18832, 10, -4 }, { 28045, 10, -4 } }, z { { 7871, 10, -4 }, { -11959, 10, -4 }, { -3096, 10, -4 }, { 3868, 10, -4 }, { 5606, 10, -4 }, { -4972, 10, -4 }, { -1838, 10, -4 }, { 2307, 10, -4 }, { 6905, 10, -4 }, { -6547, 10, -4 }, { -318, 10, -4 }, { 4212, 10, -4 }, { -521, 10, -3 }, { 13215, 10, -4 }, { -7491, 10, -4 }, { 5501, 10, -4 }, { -13441, 10, -4 }, { -44, 10, -4 }, { 644, 10, -3 }, { -1009, 10, -4 }, { -12082, 10, -4 }, { -6531, 10, -4 }, { 1279, 10, -3 }, { 7387, 10, -4 }, { 14487, 10, -4 }, { 9152, 10, -4 }, { -8572, 10, -4 }, { -13843, 10, -4 }, { -10777, 10, -4 }, { -5376, 10, -4 }, { 11514, 10, -4 }, { 5746, 10, -4 }, { 15612, 10, -4 }, { 10394, 10, -4 }, { -12594, 10, -4 }, { -1663, 10, -4 }, { 106, 10, -2 }, { 597, 10, -4 }, { -12043, 10, -4 }, { 19546, 10, -4 }, { 19973, 10, -4 }, { -14194, 10, -4 }, { -1024, 10, -4 }, { -6981, 10, -4 }, { -19596, 10, -4 }, { -20101, 10, -4 }, { 6523, 10, -4 }, { 13037, 10, -4 }, { -7574, 10, -4 }, { 3282, 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 "0050955B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 79566, 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 { 25431, 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 { "10049733 57 17895184477159453853", "11273773 38 18411419557360694936", "12661589 4 10087643672261004476", "12821665 9 18271516573178275903", "13165053 182 18263062462647557967", "13911852 28 8718826487787143979", "13944108 23 18341616967281950424", "14117953 113 18413109451330275028", "14142895 15 18342735205552589151", "14223995 32 18056189405558211976", "14251764 30 9151179748479567770", "14251764 75 18337107964427316610", "14428016 30 18186794756439385309", "14565420 104 18260827068575610923", "14598715 104 17604706631095584133", "14617042 71 18342462487977791721", "14931854 50 17489592268333535522", "15475509 35 11314320459582385110", "155225 6 18337394941125725844", "17810953 82 18409731772773210974", "20691028 202 18339920528098261008", "270888 7 18341609347862495226", "2748736 6 18340196483825608002", "393628 194 18337105786446797124", "5047190 36 17896605183632147364", "5718773 13 9079119955307504170", "57634706 306 18261947450271994759", "57724786 102 18336255826216495066", "59682541 52 16486984968701583670", "6327066 14 18342735256369782810", "6898599 12 18060129973379999103", "7062679 13 9150909273547384218", "7970288 3 8611581773102146048", "9849439 229 18336831982640359958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 2399, 10, -2 }, { 586, 10, -2 }, { 105, 10, -2 }, { 3086, 10, -2 }, { 53, 10, -2 }, { 5, 10, -2 }, { 362, 10, -1 }, { -225, 10, -2 }, { -685, 10, -2 }, { 214, 10, -2 }, { -65, 10, -2 }, { 56, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 746698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 74, 107, 24, 48, 63, 19, 66, 103, 43, 72, 83, 9, 58, 6, 51, 37, 46, 11, 80, 14, 62, 2, 45, 29, 54, 70, 7, 60, 115, 40, 65, 75, 92, 55, 91, 114, 8, 49, 69, 106, 3, 78, 39, 15, 81, 99, 16, 108, 32, 34, 22, 61, 111, 76, 57, 18, 35, 44, 38, 59, 100, 52, 27, 110, 112, 41, 47, 77, 93, 84, 28, 13, 98, 68, 97, 33, 10, 12, 104, 4, 105, 96, 36, 31, 67, 30, 25, 102, 17, 89, 95, 79, 94, 42, 82, 21, 116, 53, 85, 88, 73, 71, 86, 26, 87, 20, 50, 101, 23, 90, 113, 109, 56, 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 { "19", "1 -0.65", "10 -0.29", "11 0.66", "14 0.14", "15 -0.15", "16 -0.29", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "35 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.5", "8 0.14", "9 0.06" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "4 12 13 14 16 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }