PC-Compounds ::= { { id { id cid 60410925 }, 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 }, element { cl, s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 4, 5, 7, 9, 15, 21, 16, 19, 20, 11, 16, 34, 13, 14, 11, 15, 27, 28, 29, 30, 13, 16, 17, 31, 18, 32, 33, 18, 35, 36, 37, 38, 39, 40, 41, 42, 22, 23, 24, 43, 25, 44, 26, 45, 26, 46, 47 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -52315, 10, -4 }, { -24127, 10, -4 }, { 46628, 10, -4 }, { -10504, 10, -4 }, { -3519, 10, -3 }, { -2013, 10, -4 }, { -26322, 10, -4 }, { 7167, 10, -4 }, { -25644, 10, -4 }, { 31806, 10, -4 }, { 1943, 10, -3 }, { -14904, 10, -4 }, { -14177, 10, -4 }, { -37836, 10, -4 }, { 3172, 10, -3 }, { -2701, 10, -4 }, { -27097, 10, -4 }, { -38564, 10, -4 }, { -2985, 10, -3 }, { -16756, 10, -4 }, { 41146, 10, -4 }, { 30294, 10, -4 }, { 47727, 10, -4 }, { 26022, 10, -4 }, { 43457, 10, -4 }, { 32603, 10, -4 }, { 40724, 10, -4 }, { 3223, 10, -3 }, { 1977, 10, -3 }, { 19385, 10, -4 }, { -464, 10, -3 }, { 31814, 10, -4 }, { 22689, 10, -4 }, { 5583, 10, -4 }, { -27878, 10, -4 }, { -47989, 10, -4 }, { -33277, 10, -4 }, { -21171, 10, -4 }, { -38041, 10, -4 }, { -6952, 10, -4 }, { -20393, 10, -4 }, { -15785, 10, -4 }, { 25074, 10, -4 }, { 56199, 10, -4 }, { 17606, 10, -4 }, { 4858, 10, -3 }, { 29282, 10, -4 } }, y { { 3877, 10, -4 }, { 16679, 10, -4 }, { -936, 10, -3 }, { 18758, 10, -4 }, { 1974, 10, -3 }, { -39587, 10, -4 }, { 25354, 10, -4 }, { -26174, 10, -4 }, { -74, 10, -4 }, { -25054, 10, -4 }, { -33508, 10, -4 }, { -21405, 10, -4 }, { -8015, 10, -4 }, { -5525, 10, -4 }, { -1932, 10, -3 }, { -29875, 10, -4 }, { -26853, 10, -4 }, { -18914, 10, -4 }, { 3975, 10, -3 }, { 22675, 10, -4 }, { 684, 10, -3 }, { 1292, 10, -3 }, { 13392, 10, -4 }, { 25551, 10, -4 }, { 26024, 10, -4 }, { 32103, 10, -4 }, { -31251, 10, -4 }, { -16858, 10, -4 }, { -36971, 10, -4 }, { -42391, 10, -4 }, { -363, 10, -3 }, { -27556, 10, -4 }, { -1348, 10, -3 }, { -18567, 10, -4 }, { -37275, 10, -4 }, { -23321, 10, -4 }, { 43415, 10, -4 }, { 45594, 10, -4 }, { 41204, 10, -4 }, { 26888, 10, -4 }, { 27205, 10, -4 }, { 11957, 10, -4 }, { 8064, 10, -4 }, { 8807, 10, -4 }, { 30312, 10, -4 }, { 31127, 10, -4 }, { 41941, 10, -4 } }, z { { 1342, 10, -4 }, { -8005, 10, -4 }, { 9806, 10, -4 }, { -12733, 10, -4 }, { -16976, 10, -4 }, { 7855, 10, -4 }, { 6785, 10, -4 }, { -8696, 10, -4 }, { -3083, 10, -4 }, { -7314, 10, -4 }, { -10245, 10, -4 }, { 573, 10, -4 }, { -3266, 10, -4 }, { 94, 10, -3 }, { 685, 10, -3 }, { 369, 10, -4 }, { 4598, 10, -4 }, { 4782, 10, -4 }, { 5859, 10, -4 }, { 17822, 10, -4 }, { 4553, 10, -4 }, { 10864, 10, -4 }, { -5855, 10, -4 }, { 6767, 10, -4 }, { -995, 10, -3 }, { -364, 10, -3 }, { -8866, 10, -4 }, { -14605, 10, -4 }, { -20632, 10, -4 }, { -3838, 10, -4 }, { -6012, 10, -4 }, { 14073, 10, -4 }, { 881, 10, -3 }, { -15216, 10, -4 }, { 7582, 10, -4 }, { 7935, 10, -4 }, { 15584, 10, -4 }, { 2676, 10, -4 }, { -1237, 10, -4 }, { 15455, 10, -4 }, { 27099, 10, -4 }, { 19678, 10, -4 }, { 19071, 10, -4 }, { -10896, 10, -4 }, { 11706, 10, -4 }, { -18054, 10, -4 }, { -6823, 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 "0399CC2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557558, 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 { 30466, 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 { "10616163 171 18264488567202674356", "10670039 82 18192717963232861148", "10871710 139 17618783999982255926", "1100329 8 17908713821203251176", "11059048 146 18341066154753496996", "12633257 1 18118959192414623266", "12788726 201 17988657323226721400", "12925494 130 18195523680415517585", "12978246 48 18410287038903493840", "13122387 1 17835234546199322624", "13140716 1 18336554893136696203", "13402501 40 18338230475636747646", "14114211 80 17840330004957330482", "14251757 5 18122352538606454680", "14251764 38 18339080393513332106", "14363568 33 16894567649311464058", "14466204 15 18119519939266963930", "14950920 106 17314772191829762058", "151778 21 18411136982819082608", "15475509 84 15381349782286082833", "17921350 177 17606935336479669612", "19930381 70 18339642239644457673", "20764821 26 18338240336776008292", "21623110 236 18411987936289350353", "21860390 5 17985261868527915566", "23227448 37 18412536609350149327", "23559900 14 18341611495235132950", "3298306 158 18342170106907380671", "338550 245 18339365167173002640", "350125 39 18409733941103785362", "5081480 168 17342970073725188550", "6371009 1 18338495492093239994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51707, 10, -2 }, { 104, 10, -1 }, { 562, 10, -2 }, { 125, 10, -2 }, { 337, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { -409, 10, -2 }, { -19, 10, -2 }, { 31, 10, -2 }, { -1, 10, -2 }, { 12, 10, -2 }, { -47, 10, -2 }, { -2, 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 { 1035645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 306, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 21, 16, 114, 55, 124, 104, 71, 136, 107, 133, 45, 60, 121, 118, 48, 37, 111, 110, 53, 23, 43, 65, 95, 24, 85, 18, 109, 116, 30, 20, 78, 112, 73, 68, 101, 15, 59, 27, 127, 132, 89, 61, 79, 80, 40, 6, 137, 119, 106, 63, 129, 130, 128, 17, 52, 22, 100, 134, 38, 67, 54, 94, 138, 39, 88, 42, 19, 69, 4, 62, 90, 12, 93, 125, 74, 98, 123, 44, 49, 47, 108, 81, 86, 33, 126, 58, 76, 64, 82, 83, 72, 122, 92, 28, 8, 97, 32, 91, 56, 2, 117, 139, 25, 70, 135, 131, 14, 7, 99, 34, 11, 140, 46, 3, 103, 84, 77, 120, 10, 36, 35, 105, 31, 102, 50, 51, 5, 66, 26, 75, 113, 29, 57, 115, 13, 96, 87, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "11 0.3", "12 0.09", "13 -0.15", "14 0.18", "15 0.23", "16 0.54", "17 -0.15", "18 -0.15", "19 0.36", "2 1.45", "20 0.36", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.33", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.73", "9 -0.01" } }, { 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 { 9, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 21 22 23 24 25 26 rings", "6 9 12 13 14 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }