PC-Compounds ::= { { id { id cid 8035027 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 15, 16, 18, 16, 17, 20, 24, 15, 17, 33, 17, 19, 34, 9, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 14, 13, 31, 32, 15, 16, 21, 35, 36, 20, 37, 38, 22, 39, 40, 41, 23, 42, 24, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 11418, 10, -4 }, { 10235, 10, -4 }, { 32128, 10, -4 }, { -15379, 10, -4 }, { -5076, 10, -3 }, { -3205, 10, -4 }, { -25801, 10, -4 }, { 54091, 10, -4 }, { 46128, 10, -4 }, { 51586, 10, -4 }, { 31968, 10, -4 }, { 36787, 10, -4 }, { 27953, 10, -4 }, { 21114, 10, -4 }, { 9372, 10, -4 }, { 21927, 10, -4 }, { -1474, 10, -3 }, { 10346, 10, -4 }, { -38936, 10, -4 }, { -46775, 10, -4 }, { -3283, 10, -4 }, { -50733, 10, -4 }, { -57854, 10, -4 }, { -57587, 10, -4 }, { 64779, 10, -4 }, { 51223, 10, -4 }, { 46455, 10, -4 }, { 50908, 10, -4 }, { 54713, 10, -4 }, { 57745, 10, -4 }, { 34987, 10, -4 }, { 34481, 10, -4 }, { -4304, 10, -4 }, { -24603, 10, -4 }, { 1266, 10, -3 }, { 17976, 10, -4 }, { -43895, 10, -4 }, { -38013, 10, -4 }, { -5807, 10, -4 }, { -11039, 10, -4 }, { -3564, 10, -4 }, { -48846, 10, -4 }, { -62587, 10, -4 }, { -61568, 10, -4 } }, y { { 19021, 10, -4 }, { -25457, 10, -4 }, { -25412, 10, -4 }, { 17632, 10, -4 }, { 16041, 10, -4 }, { -2447, 10, -4 }, { -2756, 10, -4 }, { 11848, 10, -4 }, { 223, 10, -4 }, { 25006, 10, -4 }, { 4121, 10, -4 }, { 29128, 10, -4 }, { 17332, 10, -4 }, { -4733, 10, -4 }, { 2046, 10, -4 }, { -19126, 10, -4 }, { 5366, 10, -4 }, { -39777, 10, -4 }, { 2541, 10, -4 }, { 3601, 10, -4 }, { -44833, 10, -4 }, { -5669, 10, -4 }, { 1571, 10, -4 }, { 14732, 10, -4 }, { 9429, 10, -4 }, { 13127, 10, -4 }, { -8311, 10, -4 }, { -2883, 10, -4 }, { 23802, 10, -4 }, { 32997, 10, -4 }, { 37102, 10, -4 }, { 33148, 10, -4 }, { -12534, 10, -4 }, { -12839, 10, -4 }, { -43348, 10, -4 }, { -43385, 10, -4 }, { -4368, 10, -4 }, { 12289, 10, -4 }, { -41187, 10, -4 }, { -41114, 10, -4 }, { -55764, 10, -4 }, { -16304, 10, -4 }, { -2314, 10, -4 }, { 23882, 10, -4 } }, z { { 2978, 10, -4 }, { -1888, 10, -4 }, { 4916, 10, -4 }, { 9119, 10, -4 }, { -1033, 10, -4 }, { 6936, 10, -4 }, { 12106, 10, -4 }, { -10326, 10, -4 }, { -4195, 10, -4 }, { -2812, 10, -4 }, { -128, 10, -3 }, { -3304, 10, -4 }, { -692, 10, -4 }, { 1452, 10, -4 }, { 3929, 10, -4 }, { 1734, 10, -4 }, { 9335, 10, -4 }, { -1827, 10, -4 }, { 14946, 10, -4 }, { 2221, 10, -4 }, { -6054, 10, -4 }, { -6845, 10, -4 }, { -16703, 10, -4 }, { -12712, 10, -4 }, { -1019, 10, -3 }, { -20844, 10, -4 }, { -11062, 10, -4 }, { 5177, 10, -4 }, { 7641, 10, -4 }, { -7089, 10, -4 }, { 3995, 10, -4 }, { -13248, 10, -4 }, { 7497, 10, -4 }, { 11915, 10, -4 }, { 8268, 10, -4 }, { -8811, 10, -4 }, { 21836, 10, -4 }, { 19849, 10, -4 }, { -16067, 10, -4 }, { 724, 10, -4 }, { -6096, 10, -4 }, { -6581, 10, -4 }, { -25604, 10, -4 }, { -16849, 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 "007A9AD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 339525, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18412548703824372369", "10693767 8 18058736784820689566", "10763959 59 17749395896905499428", "11069576 57 18057315102910391143", "11719270 70 18411409597225663778", "12236239 1 17775569736227536264", "12730499 353 18334863826550476905", "12788726 201 17346043247653730977", "12838862 33 18409442619070526420", "13911987 19 18338243768207523189", "14528608 73 18412544335895840869", "14659021 117 16030966579177586255", "14790565 3 18337956817300133668", "14931854 50 18129082593973252335", "15183329 4 17774716473473579669", "15250474 111 18200586978874124025", "15475509 84 11891317756243053662", "15537594 2 17917990590655900463", "15842332 3 17629777681740380857", "16989378 47 17344927221402039622", "16993438 75 18118406370206096403", "17138139 8 17630586007539422751", "200 152 18202004330682317849", "20028762 73 18130225952769061438", "20645477 70 18335705992538957411", "21054139 6 18201994451977741343", "22289505 5 18259982643718935244", "22393880 68 18201152260704630447", "23559900 14 18337107861031694795", "23576562 1 17899709130995895772", "25147074 1 17987526905362228697", "3060560 45 18410581673786606278", "335352 9 18410863188051188052", "38695281 34 18410013260091510854", "3882209 13 17179660586119065539", "4098825 35 18336825300441269997", "46194498 28 18190733147160464007", "53917941 68 18197493146115821842", "59682541 52 18195785416286402133", "59755656 215 18260269633881819532", "6025842 7 18411134697664528583", "8863177 126 11959722798286279933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46432, 10, -2 }, { 133, 10, -1 }, { 413, 10, -2 }, { 115, 10, -2 }, { 126, 10, -1 }, { 597, 10, -2 }, { -6, 10, -2 }, { -929, 10, -2 }, { -527, 10, -2 }, { -32, 10, -1 }, { -71, 10, -2 }, { 147, 10, -2 }, { -22, 10, -2 }, { -31, 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 { 974896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 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, 35, 64, 11, 49, 40, 74, 63, 39, 36, 41, 38, 43, 16, 57, 73, 58, 42, 67, 27, 66, 23, 65, 7, 32, 17, 52, 48, 53, 56, 69, 61, 21, 19, 33, 14, 44, 72, 31, 15, 60, 6, 77, 45, 59, 47, 62, 18, 10, 24, 30, 46, 34, 22, 54, 50, 55, 68, 28, 9, 4, 37, 12, 26, 51, 8, 76, 70, 20, 75, 13, 71, 3, 29, 25, 2, 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 { "26", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.69", "18 0.28", "19 0.48", "2 -0.43", "20 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.57", "33 0.37", "34 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "5 -0.28", "6 -0.49", "7 -0.73", "9 0.18" } }, { 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 { 88, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "5 5 20 22 23 24 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 7 } } }