PC-Compounds ::= { { id { id cid 17540649 }, 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 }, element { s, o, o, o, n, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 19, 24, 13, 14, 12, 25, 10, 11, 12, 22, 24, 46, 24, 25, 9, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 16, 17, 18, 20, 41, 19, 42, 21, 43, 25, 21, 44, 45, 23, 26, 27, 28, 29, 47, 30, 48, 49, 50, 51, 30, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 15, lbottom 42, right 19, rtop 1, rbottom 25, parity same, 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, 49, 50, 51, 52, 53 }, conformers { { x { { -8734, 10, -4 }, { 33595, 10, -4 }, { 18137, 10, -4 }, { 7833, 10, -4 }, { 17847, 10, -4 }, { -32346, 10, -4 }, { -13312, 10, -4 }, { 12614, 10, -4 }, { 10237, 10, -4 }, { 21681, 10, -4 }, { 9166, 10, -4 }, { 2166, 10, -3 }, { 3062, 10, -3 }, { 36434, 10, -4 }, { 28688, 10, -4 }, { 47281, 10, -4 }, { 1731, 10, -3 }, { 31789, 10, -4 }, { 4618, 10, -4 }, { 50381, 10, -4 }, { 42636, 10, -4 }, { -42448, 10, -4 }, { -53373, 10, -4 }, { -19175, 10, -4 }, { 241, 10, -4 }, { -41503, 10, -4 }, { -63349, 10, -4 }, { -54644, 10, -4 }, { -5148, 10, -3 }, { -62402, 10, -4 }, { 17083, 10, -4 }, { 3104, 10, -4 }, { 1329, 10, -4 }, { 18905, 10, -4 }, { 32218, 10, -4 }, { 2046, 10, -3 }, { -1004, 10, -4 }, { 12251, 10, -4 }, { 25315, 10, -4 }, { 39843, 10, -4 }, { 53459, 10, -4 }, { 19735, 10, -4 }, { 25855, 10, -4 }, { 58837, 10, -4 }, { 45053, 10, -4 }, { -35047, 10, -4 }, { -33494, 10, -4 }, { -71936, 10, -4 }, { -63222, 10, -4 }, { -45738, 10, -4 }, { -56077, 10, -4 }, { -5081, 10, -3 }, { -70185, 10, -4 } }, y { { -17777, 10, -4 }, { 1555, 10, -4 }, { 18515, 10, -4 }, { -14134, 10, -4 }, { 33348, 10, -4 }, { -11034, 10, -4 }, { -11866, 10, -4 }, { 4954, 10, -3 }, { 55482, 10, -4 }, { 37662, 10, -4 }, { 43151, 10, -4 }, { 21658, 10, -4 }, { 12554, 10, -4 }, { -10414, 10, -4 }, { -21777, 10, -4 }, { -11049, 10, -4 }, { -21374, 10, -4 }, { -33772, 10, -4 }, { -18223, 10, -4 }, { -23045, 10, -4 }, { -34405, 10, -4 }, { -7253, 10, -4 }, { 249, 10, -4 }, { -13041, 10, -4 }, { -14594, 10, -4 }, { -11075, 10, -4 }, { 3928, 10, -4 }, { 4482, 10, -4 }, { -7395, 10, -4 }, { 105, 10, -4 }, { 56642, 10, -4 }, { 46062, 10, -4 }, { 61802, 10, -4 }, { 61504, 10, -4 }, { 40637, 10, -4 }, { 29595, 10, -4 }, { 39075, 10, -4 }, { 44979, 10, -4 }, { 9412, 10, -4 }, { 17848, 10, -4 }, { -2307, 10, -4 }, { -23933, 10, -4 }, { -42724, 10, -4 }, { -23544, 10, -4 }, { -43745, 10, -4 }, { -11402, 10, -4 }, { -17342, 10, -4 }, { 9759, 10, -4 }, { 11128, 10, -4 }, { 9985, 10, -4 }, { -4239, 10, -4 }, { -1047, 10, -3 }, { 2943, 10, -4 } }, z { { 20628, 10, -4 }, { 7903, 10, -4 }, { 19036, 10, -4 }, { -13418, 10, -4 }, { 1326, 10, -4 }, { 10191, 10, -4 }, { -4193, 10, -4 }, { -14981, 10, -4 }, { -1155, 10, -4 }, { -12079, 10, -4 }, { 7684, 10, -4 }, { 7656, 10, -4 }, { -352, 10, -4 }, { 1712, 10, -4 }, { 4053, 10, -4 }, { -7036, 10, -4 }, { 13141, 10, -4 }, { -2355, 10, -4 }, { 9889, 10, -4 }, { -13444, 10, -4 }, { -11104, 10, -4 }, { 1277, 10, -4 }, { 5632, 10, -4 }, { 7324, 10, -4 }, { -3834, 10, -4 }, { -12104, 10, -4 }, { -3395, 10, -4 }, { 19905, 10, -4 }, { -21131, 10, -4 }, { -16777, 10, -4 }, { -2199, 10, -3 }, { -19196, 10, -4 }, { -679, 10, -4 }, { 1825, 10, -4 }, { -1175, 10, -3 }, { -19352, 10, -4 }, { 7694, 10, -4 }, { 18019, 10, -4 }, { -9412, 10, -4 }, { -2946, 10, -4 }, { -8898, 10, -4 }, { 2344, 10, -3 }, { -645, 10, -4 }, { -20242, 10, -4 }, { -16091, 10, -4 }, { 19965, 10, -4 }, { -15878, 10, -4 }, { -172, 10, -4 }, { 21419, 10, -4 }, { 23123, 10, -4 }, { 26368, 10, -4 }, { -31526, 10, -4 }, { -23801, 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 "010BA62900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91401, 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 { 45721, 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 { "10763959 59 18408881815946469725", "10815517 723 17912100360061797025", "10937287 8 17689994961081215988", "11059845 2 17189229026505673400", "12166972 35 17846495911768706243", "12788726 201 18044379327356237890", "13590594 115 18267028258537301001", "13726171 33 15141239854657423391", "13944108 23 18333731346759876028", "14028597 1 17604990313595950882", "14289585 56 18127126381570442231", "14556957 393 17976011711885006102", "14681490 219 18339080389434629764", "15081414 286 18409172133865190840", "15082195 135 18196362839604702023", "151778 21 18046631384456698841", "15210252 30 18260558848532132700", "15419008 47 17967818198262928005", "16988056 13 18409162229602333508", "21033648 29 17603300458312295067", "21475661 188 18115858779750664593", "21641784 216 18120964749358834174", "21857420 4 18335704910460491252", "21860390 5 18411979199930277006", "23559900 14 18409448115594697203", "24771293 8 18273206509321763858", "3004659 81 17203603744546289702", "376196 1 17901658598785520944", "4066623 53 18263918852971232526", "4340502 62 10809639107383813474", "4353968 344 18196391238973137870", "44317340 157 18270959163663639375", "5081480 168 18412829057872809973", "54728670 133 17468422211861774176", "57724786 102 18336557109223406089", "6086070 43 18187919603662697459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 1281, 10, -2 }, { 628, 10, -2 }, { 184, 10, -2 }, { 199, 10, -1 }, { 1259, 10, -2 }, { -7, 10, -2 }, { -682, 10, -2 }, { 44, 10, -1 }, { -917, 10, -2 }, { 115, 10, -2 }, { 148, 10, -2 }, { -24, 10, -2 }, { 57, 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 { 1261465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 91, 66, 33, 83, 46, 82, 81, 100, 10, 98, 94, 28, 89, 42, 93, 74, 86, 4, 2, 84, 50, 80, 11, 14, 64, 75, 68, 55, 99, 87, 47, 56, 61, 65, 97, 16, 54, 63, 18, 67, 48, 40, 96, 85, 3, 69, 95, 45, 51, 70, 92, 21, 44, 26, 17, 38, 57, 15, 12, 53, 41, 30, 19, 24, 37, 90, 72, 29, 88, 35, 27, 78, 8, 9, 76, 79, 22, 60, 20, 58, 43, 71, 59, 34, 77, 39, 23, 52, 7, 36, 25, 6, 49, 73, 31, 13, 32, 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 { "38", "1 -0.24", "10 0.3", "11 0.3", "12 0.57", "13 0.34", "14 0.08", "15 0.03", "16 -0.15", "17 -0.18", "18 -0.15", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.14", "24 0.64", "25 0.77", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "5 -0.66", "52 0.15", "53 0.15", "6 -0.55", "7 -0.66" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 7 19 24 25 rings", "5 5 8 9 10 11 rings", "6 14 15 16 18 20 21 rings", "6 22 23 26 27 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }