PC-Compounds ::= { { id { id cid 59924559 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 2, 3, 4, 23, 55, 6, 8, 13, 24, 7, 25, 26, 9, 27, 28, 12, 29, 30, 10, 31, 32, 11, 33, 34, 15, 16, 35, 14, 36, 37, 38, 39, 40, 17, 41, 42, 18, 19, 43, 44, 45, 20, 46, 47, 21, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 16, below 35, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -49479, 10, -4 }, { -3732, 10, -3 }, { -56834, 10, -4 }, { -56282, 10, -4 }, { 38566, 10, -4 }, { 24643, 10, -4 }, { 15028, 10, -4 }, { 47527, 10, -4 }, { 136, 10, -3 }, { -8376, 10, -4 }, { -2234, 10, -3 }, { 6188, 10, -3 }, { 3759, 10, -3 }, { 70142, 10, -4 }, { -2914, 10, -3 }, { -31262, 10, -4 }, { 84576, 10, -4 }, { -3255, 10, -3 }, { -31978, 10, -4 }, { 92894, 10, -4 }, { -38794, 10, -4 }, { -38222, 10, -4 }, { -4163, 10, -3 }, { 43059, 10, -4 }, { 20137, 10, -4 }, { 25839, 10, -4 }, { 19319, 10, -4 }, { 13497, 10, -4 }, { 47826, 10, -4 }, { 4301, 10, -3 }, { -2629, 10, -4 }, { 2531, 10, -4 }, { -4153, 10, -4 }, { -9189, 10, -4 }, { -21002, 10, -4 }, { 61973, 10, -4 }, { 66555, 10, -4 }, { 33155, 10, -4 }, { 47393, 10, -4 }, { 31558, 10, -4 }, { 65569, 10, -4 }, { 70057, 10, -4 }, { -3263, 10, -3 }, { -41181, 10, -4 }, { -26839, 10, -4 }, { 84749, 10, -4 }, { 89138, 10, -4 }, { -30387, 10, -4 }, { -29392, 10, -4 }, { 88777, 10, -4 }, { 93201, 10, -4 }, { 103173, 10, -4 }, { -41297, 10, -4 }, { -40262, 10, -4 }, { -40153, 10, -4 } }, y { { 25656, 10, -4 }, { 36545, 10, -4 }, { 28547, 10, -4 }, { 25365, 10, -4 }, { -869, 10, -3 }, { -8529, 10, -4 }, { -19131, 10, -4 }, { 1898, 10, -4 }, { -1826, 10, -3 }, { -2866, 10, -3 }, { -28039, 10, -4 }, { 2203, 10, -4 }, { -6378, 10, -4 }, { 13059, 10, -4 }, { -14563, 10, -4 }, { -39279, 10, -4 }, { 1314, 10, -3 }, { -7001, 10, -4 }, { -9752, 10, -4 }, { 23693, 10, -4 }, { 5372, 10, -4 }, { 2622, 10, -4 }, { 10183, 10, -4 }, { -1857, 10, -3 }, { 1403, 10, -4 }, { -1009, 10, -3 }, { -29113, 10, -4 }, { -17755, 10, -4 }, { -67, 10, -4 }, { 11823, 10, -4 }, { -8149, 10, -4 }, { -19842, 10, -4 }, { -3867, 10, -3 }, { -27317, 10, -4 }, { -29937, 10, -4 }, { 4271, 10, -4 }, { -76, 10, -2 }, { 3383, 10, -4 }, { -6858, 10, -4 }, { -14071, 10, -4 }, { 22872, 10, -4 }, { 11349, 10, -4 }, { -38602, 10, -4 }, { -39003, 10, -4 }, { -49065, 10, -4 }, { 15079, 10, -4 }, { 3302, 10, -4 }, { -10607, 10, -4 }, { -15468, 10, -4 }, { 33701, 10, -4 }, { 21835, 10, -4 }, { 23585, 10, -4 }, { 11118, 10, -4 }, { 6195, 10, -4 }, { 45925, 10, -4 } }, z { { 1645, 10, -4 }, { 2583, 10, -4 }, { -1058, 10, -3 }, { 14499, 10, -4 }, { 3802, 10, -4 }, { -2892, 10, -4 }, { 2575, 10, -4 }, { -3003, 10, -4 }, { -4282, 10, -4 }, { 1399, 10, -4 }, { -5151, 10, -4 }, { 2347, 10, -4 }, { 18911, 10, -4 }, { -4601, 10, -4 }, { -3443, 10, -4 }, { 258, 10, -4 }, { 431, 10, -4 }, { -14658, 10, -4 }, { 9338, 10, -4 }, { -6684, 10, -4 }, { -13092, 10, -4 }, { 10906, 10, -4 }, { -309, 10, -4 }, { 2158, 10, -4 }, { -1635, 10, -4 }, { -1369, 10, -3 }, { 1108, 10, -4 }, { 13323, 10, -4 }, { -13797, 10, -4 }, { -174, 10, -3 }, { -2895, 10, -4 }, { -1507, 10, -3 }, { -17, 10, -3 }, { 12259, 10, -4 }, { -15889, 10, -4 }, { 13093, 10, -4 }, { 842, 10, -4 }, { 21143, 10, -4 }, { 23731, 10, -4 }, { 23809, 10, -4 }, { -2842, 10, -4 }, { -15435, 10, -4 }, { 11105, 10, -4 }, { -4392, 10, -4 }, { -191, 10, -3 }, { 11218, 10, -4 }, { -1173, 10, -4 }, { -24678, 10, -4 }, { 18207, 10, -4 }, { -5034, 10, -4 }, { -17468, 10, -4 }, { -2925, 10, -4 }, { -21964, 10, -4 }, { 20959, 10, -4 }, { 3686, 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 "0392604F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 288671, 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 { 40653, 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 { "10411042 1 17834957847496439807", "10670039 82 18342736364502558554", "11273773 118 18341622537875820898", "11761917 87 15430858936577426992", "12107183 9 18118953703537025882", "12895837 130 18335706056636327880", "14211702 104 8214153975522740280", "14251764 75 18054798282456165257", "14347329 18 18342730811094053586", "14598715 104 17916291901278841024", "14919807 6 18269854068894838900", "15183329 4 14117525342218160932", "15338160 23 18335144223912720675", "15513586 35 17170416248755090733", "155225 5 18341051813905506456", "155225 6 18124036724296298449", "15778101 99 18411139147456563894", "16120349 189 18335412414491826949", "16126227 98 18341619187758878689", "16994733 274 18262514918863308256", "18927931 339 9367075483802042506", "20621476 66 18411140216998008818", "21054139 6 11312065353128561404", "21401589 2 18336832979536671731", "270888 7 18338515227567834613", "328310 18 17775574142969198154", "3711267 37 17749960002986014588", "397830 11 10881682456038419142", "5104073 3 17967248685425976674", "5718773 13 9079111155510416716", "57634706 229 18271822193780240067", "57724786 102 18191581947855863371", "58260988 647 10662373849582537637", "5937810 71 18270972344844944168", "6327066 14 18337667521388066989", "6328613 192 18408320008712454442", "636775 72 18193837266371331568", "6431902 208 9367348132784392624", "7288768 16 18114749235528197883", "7808743 9 18410853244094186659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45957, 10, -2 }, { 2217, 10, -2 }, { 427, 10, -2 }, { 122, 10, -2 }, { 5788, 10, -2 }, { 48, 10, -2 }, { 2, 10, -1 }, { 2345, 10, -2 }, { -184, 10, -2 }, { -756, 10, -2 }, { -3, 10, -2 }, { -71, 10, -2 }, { 17, 10, -2 }, { -157, 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 { 890535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2802, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 79, 58, 85, 31, 38, 30, 49, 62, 80, 21, 7, 40, 44, 66, 65, 64, 57, 90, 71, 42, 34, 69, 60, 81, 35, 8, 18, 11, 39, 15, 75, 68, 26, 74, 28, 23, 61, 70, 46, 67, 24, 91, 76, 73, 10, 59, 77, 14, 3, 48, 52, 56, 29, 5, 87, 86, 25, 41, 9, 13, 72, 89, 32, 54, 82, 43, 4, 78, 37, 50, 45, 22, 63, 36, 6, 88, 84, 27, 53, 51, 12, 19, 16, 20, 17, 47, 2, 83, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.49", "11 0.14", "15 -0.14", "18 -0.15", "19 -0.15", "2 -0.68", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.65", "4 -0.65", "48 0.15", "49 0.15", "53 0.15", "54 0.15", "55 0.5" } }, { 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 { 11, 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 { "8", "1 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 15 18 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }