PC-Compounds ::= { { id { id cid 6484635 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 11, 13, 7, 8, 14, 24, 15, 19, 16, 16, 19, 34, 17, 19, 12, 28, 29, 16, 30, 31, 22, 23, 18, 20, 17, 18, 21, 32, 21, 33, 35, 25, 36, 26, 37, 38, 39, 40, 27, 41, 27, 42, 43 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -49742, 10, -4 }, { 7812, 10, -3 }, { 26259, 10, -4 }, { -50496, 10, -4 }, { -4997, 10, -3 }, { -10106, 10, -4 }, { 81181, 10, -4 }, { 84042, 10, -4 }, { 1438, 10, -4 }, { 18981, 10, -4 }, { -35285, 10, -4 }, { -22504, 10, -4 }, { -63092, 10, -4 }, { 60736, 10, -4 }, { 387, 10, -2 }, { -9778, 10, -4 }, { 32852, 10, -4 }, { 52632, 10, -4 }, { 14751, 10, -4 }, { 5515, 10, -3 }, { 4127, 10, -3 }, { -68083, 10, -4 }, { -68304, 10, -4 }, { 82686, 10, -4 }, { -78613, 10, -4 }, { -78835, 10, -4 }, { -83989, 10, -4 }, { -35787, 10, -4 }, { -35637, 10, -4 }, { -22254, 10, -4 }, { -22277, 10, -4 }, { 56865, 10, -4 }, { 61412, 10, -4 }, { 161, 10, -4 }, { 3701, 10, -3 }, { -63983, 10, -4 }, { -64378, 10, -4 }, { 77753, 10, -4 }, { 93527, 10, -4 }, { 797, 10, -2 }, { -82616, 10, -4 }, { -83009, 10, -4 }, { -92182, 10, -4 } }, y { { 12193, 10, -4 }, { -1365, 10, -4 }, { 18383, 10, -4 }, { 19783, 10, -4 }, { 19029, 10, -4 }, { -10378, 10, -4 }, { 11635, 10, -4 }, { -13393, 10, -4 }, { 10121, 10, -4 }, { -636, 10, -3 }, { 2059, 10, -4 }, { 1028, 10, -3 }, { 607, 10, -4 }, { -3187, 10, -4 }, { 6447, 10, -4 }, { 188, 10, -3 }, { -6253, 10, -4 }, { 8195, 10, -4 }, { 589, 10, -3 }, { -15921, 10, -4 }, { -17589, 10, -4 }, { -4192, 10, -4 }, { -3452, 10, -4 }, { -936, 10, -4 }, { -13338, 10, -4 }, { -12598, 10, -4 }, { -1754, 10, -3 }, { -4069, 10, -4 }, { -4599, 10, -4 }, { 16636, 10, -4 }, { 16938, 10, -4 }, { 18193, 10, -4 }, { -24804, 10, -4 }, { 20209, 10, -4 }, { -27582, 10, -4 }, { -1095, 10, -4 }, { 215, 10, -4 }, { 7551, 10, -4 }, { 246, 10, -4 }, { -1032, 10, -3 }, { -17203, 10, -4 }, { -15889, 10, -4 }, { -24668, 10, -4 } }, z { { 226, 10, -4 }, { 824, 10, -4 }, { 196, 10, -4 }, { -12133, 10, -4 }, { 13041, 10, -4 }, { -218, 10, -4 }, { 6606, 10, -4 }, { 6501, 10, -4 }, { -86, 10, -4 }, { 14, 10, -3 }, { -218, 10, -4 }, { -83, 10, -4 }, { -6, 10, -4 }, { 63, 10, -3 }, { 355, 10, -4 }, { -221, 10, -4 }, { 306, 10, -4 }, { 515, 10, -4 }, { 82, 10, -4 }, { 588, 10, -4 }, { 426, 10, -4 }, { 11979, 10, -4 }, { -1217, 10, -3 }, { -16354, 10, -4 }, { 11795, 10, -4 }, { -12352, 10, -4 }, { -369, 10, -4 }, { -928, 10, -3 }, { 847, 10, -3 }, { 8856, 10, -4 }, { -8798, 10, -4 }, { 473, 10, -4 }, { 607, 10, -4 }, { -9, 10, -3 }, { 377, 10, -4 }, { 21542, 10, -4 }, { -21603, 10, -4 }, { -2113, 10, -3 }, { -1695, 10, -3 }, { -21064, 10, -4 }, { 21123, 10, -4 }, { -21823, 10, -4 }, { -512, 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 "0062F29B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 416674, 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 { 45782, 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 { "100830 39 18334012800857094963", "10162869 55 17821447993511213190", "10299344 5 18131070446096422551", "11135926 11 12967130476134600485", "11315181 36 16081091481248650349", "11724838 91 18412544318942402894", "12082328 90 18187641371691561605", "12089408 11 18187085036172554284", "12166972 35 18342740741159422089", "12539765 74 10087636040210056224", "14142895 15 18334861671152316188", "14202775 3 18339645547735587990", "14251764 18 18410293605686839042", "14251764 46 17530965786884991239", "14428016 248 13973964346230226594", "14849402 71 17632010974303371057", "15183329 4 18335415764192082851", "15461852 350 16588024623932169159", "15716309 27 18273216409500896891", "1577012 14 18340770334458956361", "15840311 113 18412265069587498516", "16120349 18 18114463457358234044", "17093844 174 7997963571200241301", "1818759 1 18202290207604718687", "18335252 98 18412546509133422831", "20105231 36 17775291547728872574", "21049683 271 18411702106232626008", "21095123 145 15482386547573442941", "21130935 74 18271244894251664970", "21150785 3 17167861971975361327", "21267235 1 18342742918206271492", "21315763 28 18408040702093341772", "220451 1 14979952549686584485", "22224240 67 17749389269844301258", "232437 2 18342739607751701038", "23389318 12 17821736052493648668", "23576562 1 14129920205206715935", "249057 3 18336547208949105958", "335352 9 18407763647391813806", "4073 2 18041565844630747186", "4325135 7 18343862226081782375", "44880568 143 17167858656672592621", "58083652 198 16917055686600933521", "59682541 35 18341326765068734392", "67123 10 18410855473023619692", "9962374 69 18341040934699708207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52789, 10, -2 }, { 3184, 10, -2 }, { 18, 10, -1 }, { 105, 10, -2 }, { 306, 10, -2 }, { 13, 10, -2 }, { 16, 10, -2 }, { -1066, 10, -2 }, { 114, 10, -2 }, { 93, 10, -2 }, { -9, 10, -2 }, { 105, 10, -2 }, { -2, 10, -2 }, { -5, 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 { 1095053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3014, 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 "2012.02.08" }, value ivec { 1, 78, 49, 100, 70, 114, 135, 75, 23, 51, 134, 117, 122, 8, 64, 84, 31, 87, 4, 80, 130, 121, 5, 124, 93, 96, 45, 19, 46, 62, 99, 76, 109, 34, 65, 133, 94, 85, 98, 22, 6, 128, 2, 83, 36, 74, 67, 92, 116, 25, 101, 47, 79, 82, 24, 129, 103, 7, 111, 15, 132, 32, 52, 97, 41, 21, 126, 118, 119, 63, 53, 16, 61, 68, 72, 113, 48, 104, 50, 73, 59, 55, 123, 77, 40, 81, 57, 105, 38, 91, 71, 54, 125, 108, 42, 43, 86, 58, 131, 95, 107, 102, 37, 60, 120, 88, 26, 29, 69, 90, 106, 56, 44, 33, 27, 3, 110, 66, 127, 28, 89, 14, 20, 115, 9, 11, 17, 112, 13, 30, 35, 10, 12, 18, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.2", "10 -0.57", "11 0.11", "12 0.06", "13 -0.01", "14 -0.01", "15 0.04", "16 0.57", "17 0.23", "18 -0.15", "19 0.44", "2 1.2", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.08", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.49" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 3 10 15 17 19 rings", "6 13 22 23 25 26 27 rings", "6 14 15 17 18 20 21 rings" } } }, count { heavy-atom 27, 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 } } }