PC-Compounds ::= { { id { id cid 69522171 }, 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 }, element { s, f, f, f, o, o, o, n, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 10, 12, 28, 28, 28, 16, 29, 30, 48, 30, 12, 14, 12, 20, 21, 14, 17, 15, 18, 19, 15, 16, 26, 27, 31, 23, 18, 32, 33, 23, 34, 24, 35, 25, 36, 24, 25, 28, 37, 38, 39, 40, 41, 42, 43, 44, 45, 30, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 32, right 18, rtop 11, rbottom 33, parity any, type planar } }, 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 }, conformers { { x { { -1593, 10, -3 }, { -80823, 10, -4 }, { -9061, 10, -3 }, { -86811, 10, -4 }, { 71588, 10, -4 }, { 96314, 10, -4 }, { 95288, 10, -4 }, { -27998, 10, -4 }, { -42896, 10, -4 }, { -6277, 10, -4 }, { 30161, 10, -4 }, { -29969, 10, -4 }, { 50665, 10, -4 }, { -14408, 10, -4 }, { 3675, 10, -3 }, { 57993, 10, -4 }, { 7776, 10, -4 }, { 1546, 10, -3 }, { 3749, 10, -3 }, { -54073, 10, -4 }, { -4422, 10, -3 }, { -67895, 10, -4 }, { 51405, 10, -4 }, { -66573, 10, -4 }, { -56719, 10, -4 }, { 57551, 10, -4 }, { -9951, 10, -4 }, { -81259, 10, -4 }, { 77483, 10, -4 }, { 90485, 10, -4 }, { 3105, 10, -3 }, { 12898, 10, -4 }, { 10526, 10, -4 }, { 32745, 10, -4 }, { -5329, 10, -3 }, { -35993, 10, -4 }, { 56983, 10, -4 }, { -75224, 10, -4 }, { -57556, 10, -4 }, { 50465, 10, -4 }, { 6315, 10, -3 }, { 64454, 10, -4 }, { -3151, 10, -4 }, { -18452, 10, -4 }, { -4764, 10, -4 }, { 7949, 10, -3 }, { 70892, 10, -4 }, { 104837, 10, -4 } }, y { { -583, 10, -4 }, { 27653, 10, -4 }, { 8384, 10, -4 }, { 1621, 10, -3 }, { 16, 10, -3 }, { 1532, 10, -3 }, { 135, 10, -2 }, { -23386, 10, -4 }, { -401, 10, -3 }, { -14746, 10, -4 }, { -247, 10, -3 }, { -10408, 10, -4 }, { 6977, 10, -4 }, { -25853, 10, -4 }, { 6055, 10, -4 }, { -627, 10, -4 }, { -13736, 10, -4 }, { -3443, 10, -4 }, { -10071, 10, -4 }, { -10823, 10, -4 }, { 8994, 10, -4 }, { 8369, 10, -4 }, { -915, 10, -3 }, { -4634, 10, -4 }, { 15183, 10, -4 }, { 16157, 10, -4 }, { -39931, 10, -4 }, { 14991, 10, -4 }, { 4452, 10, -4 }, { 11467, 10, -4 }, { 11984, 10, -4 }, { -22334, 10, -4 }, { 4938, 10, -4 }, { -16701, 10, -4 }, { -20951, 10, -4 }, { 14746, 10, -4 }, { -15165, 10, -4 }, { -10016, 10, -4 }, { 25293, 10, -4 }, { 21309, 10, -4 }, { 23817, 10, -4 }, { 10532, 10, -4 }, { -41429, 10, -4 }, { -46703, 10, -4 }, { -42805, 10, -4 }, { -4338, 10, -4 }, { 11474, 10, -4 }, { 19931, 10, -4 } }, z { { -1687, 10, -4 }, { -6052, 10, -4 }, { -8426, 10, -4 }, { 1144, 10, -3 }, { 2406, 10, -4 }, { -18698, 10, -4 }, { 3984, 10, -4 }, { -48, 10, -4 }, { -816, 10, -4 }, { -109, 10, -3 }, { 3301, 10, -4 }, { -765, 10, -4 }, { 11907, 10, -4 }, { -236, 10, -4 }, { 1216, 10, -3 }, { 2793, 10, -4 }, { -1493, 10, -4 }, { 3567, 10, -4 }, { -5814, 10, -4 }, { 4002, 10, -4 }, { -5691, 10, -4 }, { -924, 10, -4 }, { -6068, 10, -4 }, { 3949, 10, -4 }, { -5744, 10, -4 }, { 21459, 10, -4 }, { 481, 10, -4 }, { -979, 10, -4 }, { -9851, 10, -4 }, { -7067, 10, -4 }, { 19283, 10, -4 }, { -5743, 10, -4 }, { 8452, 10, -4 }, { -12989, 10, -4 }, { 7879, 10, -4 }, { -9826, 10, -4 }, { -13195, 10, -4 }, { 773, 10, -3 }, { -9634, 10, -4 }, { 2803, 10, -3 }, { 15992, 10, -4 }, { 27832, 10, -4 }, { 8928, 10, -4 }, { 1796, 10, -4 }, { -872, 10, -3 }, { -16063, 10, -4 }, { -15098, 10, -4 }, { -17169, 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 "0424D2FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781028, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17967250884580307897", "10165383 225 18411417298576636003", "10190206 1 17988647342155158025", "10369192 42 18409445869669439943", "106641 1 15357700794537161265", "11386260 185 16916783024707210288", "11409948 41 15267074593223466276", "11411753 3 17772468152414411322", "12089408 11 17967530190567145426", "13530399 1 17895482535590567292", "14150022 121 13407064878270362503", "15183329 4 15339115732756164491", "15188451 53 10952051156670154762", "15461852 350 17988359368813625039", "155225 1 18408323268471761181", "15690457 1 11455894646680011236", "15706992 2 17603878805839387364", "1577012 14 18335412474194665938", "16087824 20 18411419475587770969", "16989713 51 17844521309667227111", "16992610 120 18334585650783967614", "1754911 235 17346596374267859301", "18335252 114 16630525159672828912", "18603816 31 13190353391989621929", "19315958 150 18409735041291231390", "2026 5 9151184150747914216", "20505436 4 18113330921147034530", "21033648 29 18341599452072807123", "21095123 293 18040156223337204660", "21585482 111 18268711598625320793", "21792934 111 17775559846547440906", "21895431 317 12750975278434598484", "22002106 203 10881984808545681057", "22149856 69 13046213928072390358", "22224240 67 18335697227106804783", "23559900 14 18059292175747382674", "23576562 1 17130971218112551461", "24771293 8 18408322173254802413", "306946 40 17417521511249753488", "3178227 256 13840267009895932910", "335352 9 18413386553492065373", "3411729 13 18188206490636031755", "3711267 37 18335714839992914404", "3991529 128 17967825950040879261", "4073 2 18113904870327129842", "4516262 110 18187354395078593967", "4760202 170 16558459895039861800", "5385378 56 18262798454686102259", "5758199 1 17022902367860086138", "58902169 19 15195275460899632441", "59682541 35 11891334279509105350", "636775 72 18335984173793236221", "9663363 56 8070029952735774163", "9953998 17 15574719110120418209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57683, 10, -2 }, { 3233, 10, -2 }, { 261, 10, -2 }, { 114, 10, -2 }, { 1387, 10, -2 }, { 187, 10, -2 }, { -19, 10, -2 }, { -2696, 10, -2 }, { 563, 10, -2 }, { -327, 10, -2 }, { 0, 10, 0 }, { 219, 10, -2 }, { -59, 10, -2 }, { 76, 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 { 1235078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 34, 26, 29, 10, 14, 37, 24, 18, 28, 23, 6, 17, 31, 19, 8, 20, 9, 33, 32, 30, 25, 13, 38, 21, 22, 12, 16, 15, 4, 36, 27, 5, 2, 35, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.01", "11 0.03", "12 0.33", "13 -0.14", "14 0.05", "15 -0.15", "16 0.08", "17 -0.11", "18 -0.18", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.18", "28 1.16", "29 0.34", "3 -0.34", "30 0.66", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "48 0.5", "5 -0.36", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.05" } }, { 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 30 anion", "5 1 8 10 12 14 rings", "6 11 13 15 16 19 23 rings", "6 9 20 21 22 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }