PC-Compounds ::= { { id { id cid 3830167 }, 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 }, element { br, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 5, 6, 8, 21, 15, 17, 9, 10, 13, 14, 37, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 17, 16, 18, 19, 18, 20, 22, 38, 23, 39, 24, 25, 23, 40, 41, 26, 42, 27, 43, 28, 44, 28, 45 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -72677, 10, -4 }, { -11884, 10, -4 }, { 28451, 10, -4 }, { 15899, 10, -4 }, { -11597, 10, -4 }, { -7126, 10, -4 }, { 2542, 10, -4 }, { -4479, 10, -4 }, { -66, 10, -3 }, { -5005, 10, -4 }, { -13022, 10, -4 }, { -10986, 10, -4 }, { 11415, 10, -4 }, { 886, 10, -3 }, { 25508, 10, -4 }, { 35932, 10, -4 }, { 18904, 10, -4 }, { 32768, 10, -4 }, { 49162, 10, -4 }, { 42768, 10, -4 }, { -28617, 10, -4 }, { 59117, 10, -4 }, { 55926, 10, -4 }, { -37144, 10, -4 }, { -32859, 10, -4 }, { -50341, 10, -4 }, { -46057, 10, -4 }, { -54797, 10, -4 }, { -2708, 10, -4 }, { 7661, 10, -4 }, { 1347, 10, -4 }, { -12904, 10, -4 }, { -22067, 10, -4 }, { -13968, 10, -4 }, { -3817, 10, -4 }, { -20252, 10, -4 }, { -10335, 10, -4 }, { 51926, 10, -4 }, { 40515, 10, -4 }, { 69368, 10, -4 }, { 6369, 10, -3 }, { -33841, 10, -4 }, { -26292, 10, -4 }, { -57019, 10, -4 }, { -49382, 10, -4 } }, y { { -2913, 10, -4 }, { 17763, 10, -4 }, { -25432, 10, -4 }, { 25554, 10, -4 }, { 31015, 10, -4 }, { 1569, 10, -3 }, { -20118, 10, -4 }, { 6712, 10, -4 }, { -28081, 10, -4 }, { -246, 10, -2 }, { -36009, 10, -4 }, { -37936, 10, -4 }, { -9834, 10, -4 }, { 3091, 10, -4 }, { -13749, 10, -4 }, { -3272, 10, -4 }, { 13912, 10, -4 }, { 10056, 10, -4 }, { -6808, 10, -4 }, { 19848, 10, -4 }, { 12072, 10, -4 }, { 2967, 10, -4 }, { 16272, 10, -4 }, { 17258, 10, -4 }, { 2545, 10, -4 }, { 12769, 10, -4 }, { -1942, 10, -4 }, { 3168, 10, -4 }, { -21873, 10, -4 }, { -34832, 10, -4 }, { -25831, 10, -4 }, { -1745, 10, -3 }, { -30071, 10, -4 }, { -45449, 10, -4 }, { -46041, 10, -4 }, { -40313, 10, -4 }, { -1233, 10, -4 }, { -17108, 10, -4 }, { 30285, 10, -4 }, { 197, 10, -4 }, { 23864, 10, -4 }, { 24677, 10, -4 }, { -1402, 10, -4 }, { 1684, 10, -3 }, { -9396, 10, -4 } }, z { { -375, 10, -4 }, { -2718, 10, -4 }, { -3243, 10, -4 }, { 6889, 10, -4 }, { 318, 10, -3 }, { -16265, 10, -4 }, { 2404, 10, -4 }, { 7688, 10, -4 }, { 142, 10, -2 }, { -9247, 10, -4 }, { 10065, 10, -4 }, { -4872, 10, -4 }, { 2286, 10, -4 }, { 4713, 10, -4 }, { -904, 10, -4 }, { -1183, 10, -4 }, { 4557, 10, -4 }, { 1449, 10, -4 }, { -4128, 10, -4 }, { 1146, 10, -4 }, { -2074, 10, -4 }, { -4423, 10, -4 }, { -179, 10, -3 }, { 7512, 10, -4 }, { -11167, 10, -4 }, { 8021, 10, -4 }, { -10658, 10, -4 }, { -1063, 10, -4 }, { 22984, 10, -4 }, { 165, 10, -2 }, { -1808, 10, -3 }, { -11554, 10, -4 }, { 11862, 10, -4 }, { 15501, 10, -4 }, { -6652, 10, -4 }, { -1017, 10, -3 }, { 10611, 10, -4 }, { -6218, 10, -4 }, { 3165, 10, -4 }, { -6708, 10, -4 }, { -2026, 10, -4 }, { 14714, 10, -4 }, { -18841, 10, -4 }, { 15569, 10, -4 }, { -17838, 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 "003A719700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76989, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55864, 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 { "10119406 146 18337963277596130854", "108634 29 18341059570731831606", "1100329 8 18265614462503787629", "11421498 54 17346041048361047251", "11578080 2 16771808095473077418", "12156800 1 17901418836658173255", "12236239 1 17775569710573907233", "12788726 201 17417537916832652112", "13140716 1 18266450104700488312", "13402501 40 18408606985046607131", "13583140 156 16732982050367481880", "1361 2 18409169913367105369", "13692114 37 18128803299995882203", "14787075 74 18342173353923956657", "14790565 3 18340492170680971737", "14840074 17 18113340816719451141", "15209289 33 18343016675327055405", "17980427 23 12973892472818722959", "18608769 82 18337674239081531795", "19319366 153 18187357723029590178", "19591789 44 18339078164261762162", "20028762 73 18272083847341032711", "21033648 29 18261656134644695813", "21133410 90 17129873961659196139", "21197605 99 18340773757986292915", "21344244 181 17917161523927978574", "21360443 126 18187644768931778871", "21421861 104 17906178347975221105", "21521721 280 18411141355032610281", "23516275 137 17416993693290680063", "23559900 14 18198897196516009432", "3178227 256 18336555979689036705", "335352 9 18411142429481153510", "3383291 50 18265610979987548154", "392239 28 18409739465202258011", "4258327 124 17532671207251700228", "4340502 62 18410575093348089188", "469060 322 16515953887215824703", "484989 97 18336557121612552842", "5171179 24 17483389008329171592", "5486654 2 18410014351013386077", "59755656 215 18410858758668417510", "59755656 520 18335417984611164198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55258, 10, -2 }, { 131, 10, -1 }, { 38, 10, -1 }, { 104, 10, -2 }, { 686, 10, -2 }, { 32, 10, -1 }, { -5, 10, -2 }, { -5, 10, 0 }, { -141, 10, -2 }, { 5, 10, -2 }, { 61, 10, -2 }, { 56, 10, -2 }, { 2, 10, -1 }, { -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 { 1188114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3104, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 2, 7, 5, 4, 6, 8, 1, 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 { "35", "1 -0.11", "10 0.37", "13 0.11", "14 0.21", "15 0.47", "16 0.09", "17 0.47", "18 0.09", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.57", "37 0.42", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.65", "7 -0.84", "8 -0.75", "9 0.37" } }, { 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 { 5, 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 { "11", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 7 9 10 11 12 rings", "6 13 14 15 16 17 18 rings", "6 16 18 19 20 22 23 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }