PC-Compounds ::= { { id { id cid 1530262 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 9, 19, 10, 20, 11, 21, 14, 7, 8, 14, 12, 13, 15, 17, 24, 25, 18, 26, 27, 10, 11, 12, 13, 28, 29, 16, 16, 30, 31, 22, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 30, right 16, rtop 31, rbottom 14, 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 }, conformers { { x { { -50497, 10, -4 }, { -4554, 10, -3 }, { -2928, 10, -3 }, { 2767, 10, -3 }, { 37378, 10, -4 }, { -11437, 10, -4 }, { 50925, 10, -4 }, { 36341, 10, -4 }, { -37674, 10, -4 }, { -35217, 10, -4 }, { -27015, 10, -4 }, { -22098, 10, -4 }, { -13895, 10, -4 }, { 26569, 10, -4 }, { 2421, 10, -4 }, { 13045, 10, -4 }, { 54652, 10, -4 }, { 37053, 10, -4 }, { -56787, 10, -4 }, { -50249, 10, -4 }, { -17832, 10, -4 }, { 65161, 10, -4 }, { 46306, 10, -4 }, { 51301, 10, -4 }, { 57829, 10, -4 }, { 26929, 10, -4 }, { 44345, 10, -4 }, { -20293, 10, -4 }, { -5444, 10, -4 }, { 3711, 10, -4 }, { 12145, 10, -4 }, { 48543, 10, -4 }, { 2953, 10, -3 }, { -51323, 10, -4 }, { -57432, 10, -4 }, { -66919, 10, -4 }, { -42302, 10, -4 }, { -53919, 10, -4 }, { -58515, 10, -4 }, { -1178, 10, -3 }, { -11972, 10, -4 }, { -21504, 10, -4 }, { 67411, 10, -4 }, { 71646, 10, -4 }, { 4626, 10, -3 }, { 54039, 10, -4 } }, y { { -6886, 10, -4 }, { 19602, 10, -4 }, { -24278, 10, -4 }, { 20971, 10, -4 }, { 1917, 10, -4 }, { 6688, 10, -4 }, { 7084, 10, -4 }, { -11558, 10, -4 }, { -2431, 10, -4 }, { 10917, 10, -4 }, { -11219, 10, -4 }, { 15476, 10, -4 }, { -666, 10, -3 }, { 9739, 10, -4 }, { 11505, 10, -4 }, { 361, 10, -3 }, { 14546, 10, -4 }, { -21496, 10, -4 }, { -11947, 10, -4 }, { 26675, 10, -4 }, { -32593, 10, -4 }, { 11464, 10, -4 }, { -31125, 10, -4 }, { 14005, 10, -4 }, { -1128, 10, -4 }, { -12767, 10, -4 }, { -13014, 10, -4 }, { 25901, 10, -4 }, { -13195, 10, -4 }, { 2227, 10, -3 }, { -7078, 10, -4 }, { 23094, 10, -4 }, { -20982, 10, -4 }, { -20605, 10, -4 }, { -4173, 10, -4 }, { -15105, 10, -4 }, { 32942, 10, -4 }, { 19704, 10, -4 }, { 33119, 10, -4 }, { -29359, 10, -4 }, { -33472, 10, -4 }, { -42636, 10, -4 }, { 1733, 10, -3 }, { 3099, 10, -4 }, { -38106, 10, -4 }, { -32207, 10, -4 } }, z { { -2888, 10, -4 }, { 3505, 10, -4 }, { -6683, 10, -4 }, { 11003, 10, -4 }, { 1902, 10, -4 }, { 982, 10, -4 }, { 3355, 10, -4 }, { -3667, 10, -4 }, { -1613, 10, -4 }, { 1606, 10, -4 }, { -3532, 10, -4 }, { 2903, 10, -4 }, { -2234, 10, -4 }, { 6067, 10, -4 }, { 2353, 10, -4 }, { 4529, 10, -4 }, { -9021, 10, -4 }, { 7445, 10, -4 }, { 8863, 10, -4 }, { -7948, 10, -4 }, { -8476, 10, -4 }, { -16706, 10, -4 }, { 8255, 10, -4 }, { 11843, 10, -4 }, { 5579, 10, -4 }, { -9109, 10, -4 }, { -11018, 10, -4 }, { 5434, 10, -4 }, { -3968, 10, -4 }, { 1492, 10, -4 }, { 5866, 10, -4 }, { -11818, 10, -4 }, { 15273, 10, -4 }, { 12737, 10, -4 }, { 16541, 10, -4 }, { 6233, 10, -4 }, { -12118, 10, -4 }, { -15547, 10, -4 }, { -4835, 10, -4 }, { -17015, 10, -4 }, { 738, 10, -4 }, { -10843, 10, -4 }, { -25545, 10, -4 }, { -14352, 10, -4 }, { 16555, 10, -4 }, { 73, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0017599600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874322, 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 { 35532, 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 { "10595046 47 18334860506794159348", "10616163 171 18270678796008139814", "12107183 9 17979355257281504784", "12236239 1 17967532380525816516", "12788726 201 17703233905971524624", "13073987 5 18409448068180875145", "13167823 11 18336261258542580978", "13533116 47 18410851062171802507", "13551218 46 18412543202473023635", "13760787 19 18411140238551979604", "14617045 38 18340775930601122882", "15042514 8 18124033692502697527", "15196674 1 18410571747547550979", "15250474 111 18339910602376748566", "15537594 2 18341054111522670254", "17844677 252 18341617056896567304", "1813 80 17385443211009136276", "18335252 98 18041008379250323091", "18608769 82 18190187973423261219", "20645477 70 18339644447827502722", "21267235 1 18341057423079209361", "21315759 148 17313965051098912601", "220451 1 18413113839937603617", "22393880 68 18272372018629926948", "2297311 6 18202010957568967913", "23559900 14 18060131081075197480", "239999 70 17917997222249110916", "3004659 81 18337671902624305010", "34797466 226 17916879040061194676", "350125 39 18413109459851475425", "4073 2 17967541176613259330", "4214541 1 18342173375609932769", "5104073 3 18341892952794312649", "559249 180 18265606602681961651", "633830 44 17458344109206977104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 1509, 10, -2 }, { 325, 10, -2 }, { 104, 10, -2 }, { 649, 10, -2 }, { 204, 10, -2 }, { 15, 10, -2 }, { -264, 10, -2 }, { 22, 10, -1 }, { -18, 10, -2 }, { 23, 10, -2 }, { 88, 10, -2 }, { -4, 10, -2 }, { -124, 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 { 902689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 12, 13, 9, 14, 7, 10, 8, 4, 2, 11, 6, 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 { "33", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.18", "16 -0.14", "17 -0.29", "18 -0.29", "19 0.28", "2 -0.36", "20 0.28", "21 0.28", "22 -0.3", "23 -0.3", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 0.03", "7 0.44", "8 0.44", "9 0.08" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 1 } } }