PC-Compounds ::= { { id { id cid 1423426 }, 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, 56, 57, 58, 59, 60, 61 }, element { br, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37 }, aid2 { 34, 5, 6, 9, 26, 16, 19, 10, 11, 14, 12, 13, 17, 15, 47, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 15, 16, 19, 18, 22, 46, 20, 21, 20, 23, 24, 48, 27, 49, 25, 50, 25, 51, 52, 28, 29, 30, 31, 32, 53, 33, 54, 35, 55, 36, 56, 34, 57, 34, 58, 37, 59, 37, 60, 61 }, order { single, double, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 8, lbottom 46, right 22, rtop 27, rbottom 49, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -28998, 10, -4 }, { 25439, 10, -4 }, { 17786, 10, -4 }, { 47765, 10, -4 }, { 35075, 10, -4 }, { 28481, 10, -4 }, { 4799, 10, -4 }, { -21827, 10, -4 }, { 20373, 10, -4 }, { -4235, 10, -4 }, { -1688, 10, -4 }, { -1534, 10, -3 }, { -12795, 10, -4 }, { 1835, 10, -3 }, { 26361, 10, -4 }, { 24612, 10, -4 }, { -35378, 10, -4 }, { 39249, 10, -4 }, { 41009, 10, -4 }, { 47162, 10, -4 }, { 45229, 10, -4 }, { -44542, 10, -4 }, { 61011, 10, -4 }, { 59037, 10, -4 }, { 66912, 10, -4 }, { 10452, 10, -4 }, { -59113, 10, -4 }, { 7904, 10, -4 }, { 1565, 10, -4 }, { -66927, 10, -4 }, { -64745, 10, -4 }, { -3917, 10, -4 }, { -10255, 10, -4 }, { -12996, 10, -4 }, { -80729, 10, -4 }, { -78548, 10, -4 }, { -86539, 10, -4 }, { -8702, 10, -4 }, { 1086, 10, -4 }, { 5469, 10, -4 }, { -5896, 10, -4 }, { -11089, 10, -4 }, { -22029, 10, -4 }, { -181, 10, -2 }, { -857, 10, -3 }, { -38382, 10, -4 }, { 10321, 10, -4 }, { 39322, 10, -4 }, { -41691, 10, -4 }, { 67354, 10, -4 }, { 63647, 10, -4 }, { 77656, 10, -4 }, { 14809, 10, -4 }, { 3483, 10, -4 }, { -62542, 10, -4 }, { -58833, 10, -4 }, { -5909, 10, -4 }, { -17233, 10, -4 }, { -86952, 10, -4 }, { -83081, 10, -4 }, { -97286, 10, -4 } }, y { { 60263, 10, -4 }, { 26205, 10, -4 }, { -32208, 10, -4 }, { 9009, 10, -4 }, { 33979, 10, -4 }, { 21967, 10, -4 }, { -908, 10, -3 }, { -17754, 10, -4 }, { 12931, 10, -4 }, { -5968, 10, -4 }, { -10396, 10, -4 }, { -1644, 10, -3 }, { -20868, 10, -4 }, { -9497, 10, -4 }, { 474, 10, -4 }, { -22712, 10, -4 }, { -17331, 10, -4 }, { -24198, 10, -4 }, { -509, 10, -4 }, { -13514, 10, -4 }, { -36519, 10, -4 }, { -15732, 10, -4 }, { -15101, 10, -4 }, { -38083, 10, -4 }, { -27393, 10, -4 }, { 35573, 10, -4 }, { -15245, 10, -4 }, { 4491, 10, -3 }, { 33384, 10, -4 }, { -7553, 10, -4 }, { -22482, 10, -4 }, { 52299, 10, -4 }, { 40775, 10, -4 }, { 50232, 10, -4 }, { -7086, 10, -4 }, { -22014, 10, -4 }, { -14316, 10, -4 }, { 3929, 10, -4 }, { -5775, 10, -4 }, { -13162, 10, -4 }, { -668, 10, -4 }, { -26171, 10, -4 }, { -13526, 10, -4 }, { -21112, 10, -4 }, { -30863, 10, -4 }, { -1838, 10, -3 }, { 12589, 10, -4 }, { -45021, 10, -4 }, { -14508, 10, -4 }, { -6906, 10, -4 }, { -47649, 10, -4 }, { -2863, 10, -3 }, { 46607, 10, -4 }, { 26006, 10, -4 }, { -1851, 10, -4 }, { -28711, 10, -4 }, { 59617, 10, -4 }, { 39027, 10, -4 }, { -1091, 10, -4 }, { -27675, 10, -4 }, { -1396, 10, -3 } }, z { { -3772, 10, -4 }, { -1433, 10, -4 }, { -619, 10, -3 }, { 10006, 10, -4 }, { 6128, 10, -4 }, { -14971, 10, -4 }, { -767, 10, -4 }, { -1983, 10, -4 }, { 77, 10, -2 }, { 10329, 10, -4 }, { -13828, 10, -4 }, { 11078, 10, -4 }, { -13079, 10, -4 }, { 739, 10, -4 }, { 4725, 10, -4 }, { -2464, 10, -4 }, { -3488, 10, -4 }, { -1049, 10, -4 }, { 6294, 10, -4 }, { 3172, 10, -4 }, { -3987, 10, -4 }, { 6158, 10, -4 }, { 4463, 10, -4 }, { -2692, 10, -4 }, { 1525, 10, -4 }, { -2078, 10, -4 }, { 4086, 10, -4 }, { 7809, 10, -4 }, { -12456, 10, -4 }, { 12564, 10, -4 }, { -6305, 10, -4 }, { 7303, 10, -4 }, { -12963, 10, -4 }, { -3084, 10, -4 }, { 10599, 10, -4 }, { -8271, 10, -4 }, { 182, 10, -4 }, { 8748, 10, -4 }, { 19919, 10, -4 }, { -21661, 10, -4 }, { -16665, 10, -4 }, { 13856, 10, -4 }, { 19204, 10, -4 }, { -22673, 10, -4 }, { -11511, 10, -4 }, { -13861, 10, -4 }, { 9616, 10, -4 }, { -7294, 10, -4 }, { 16551, 10, -4 }, { 7733, 10, -4 }, { -4977, 10, -4 }, { 2526, 10, -4 }, { 16012, 10, -4 }, { -20185, 10, -4 }, { 20711, 10, -4 }, { -12956, 10, -4 }, { 15089, 10, -4 }, { -21111, 10, -4 }, { 17178, 10, -4 }, { -16355, 10, -4 }, { -1343, 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 "0015B84200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088705, 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 { 66018, 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 18339642231682790074", "11331351 85 18411699872637856423", "11578080 2 16696621102907152914", "11991303 11 17612323952651611678", "12166972 35 18343866641260884907", "12741549 16 17894621553291567510", "13347071 3 18267866073929742521", "13383668 254 15768336455305995410", "13590594 115 18409172086984346265", "14040222 275 18338818757138807263", "14790565 3 16536797599763508206", "15021287 119 18342175575298164399", "15082195 135 17908124818791219575", "15264996 19 17973170534566674948", "15347591 1 18122626043126781390", "15400415 2 17257652752189061697", "15419008 47 17967244291890113223", "15420108 30 17330255686539853592", "15483637 11 18265893545458254837", "15840311 113 17561080341482667098", "16993438 75 17975703788162192817", "18365409 1 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Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1580745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4077, 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 "2010.05.05" }, value ivec { 1, 7, 9, 8, 6, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.11", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.11", "15 0.21", "16 0.47", "17 -0.05", "18 0.09", "19 0.47", "2 1.45", "20 0.09", "21 -0.15", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.11", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "46 0.15", "47 0.42", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "7 -0.84", "8 -0.84", "9 -0.75" } }, { 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 { 72, 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 { "13", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "6 14 15 16 18 19 20 rings", "6 18 20 21 23 24 25 rings", "6 26 28 29 32 33 34 rings", "6 27 30 31 35 36 37 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 37, 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 3 } } }