PC-Compounds ::= { { id { id cid 23434927 }, 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, 62, 63, 64, 65 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 30 }, aid2 { 29, 65, 25, 21, 25, 58, 5, 7, 10, 11, 6, 31, 32, 8, 33, 34, 9, 12, 9, 35, 36, 13, 37, 38, 39, 40, 41, 42, 14, 43, 44, 45, 46, 15, 47, 16, 17, 48, 49, 50, 18, 51, 19, 52, 20, 53, 23, 24, 22, 26, 27, 28, 25, 54, 55, 56, 57, 30, 59, 29, 60, 61, 62, 63, 30, 64 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 43, right 14, rtop 47, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 51, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 52, right 19, rtop 53, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 24, right 23, rtop 54, rbottom 25, parity opposite, 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, 62, 63, 64, 65 }, conformers { { x { { 104764, 10, -4 }, { 49509, 10, -4 }, { 51608, 10, -4 }, { -7619, 10, -3 }, { -90746, 10, -4 }, { -9129, 10, -3 }, { -66749, 10, -4 }, { -83737, 10, -4 }, { -70391, 10, -4 }, { -71119, 10, -4 }, { -76994, 10, -4 }, { -53611, 10, -4 }, { -62041, 10, -4 }, { -42308, 10, -4 }, { -28778, 10, -4 }, { -27255, 10, -4 }, { -17693, 10, -4 }, { -3931, 10, -4 }, { 6306, 10, -4 }, { 20288, 10, -4 }, { 65145, 10, -4 }, { 70312, 10, -4 }, { 307, 10, -2 }, { 22496, 10, -4 }, { 44981, 10, -4 }, { 73007, 10, -4 }, { 83684, 10, -4 }, { 61935, 10, -4 }, { 91719, 10, -4 }, { 86381, 10, -4 }, { -96722, 10, -4 }, { -95586, 10, -4 }, { -87038, 10, -4 }, { -10171, 10, -3 }, { -82248, 10, -4 }, { -89961, 10, -4 }, { -61341, 10, -4 }, { -70019, 10, -4 }, { -78015, 10, -4 }, { -67711, 10, -4 }, { -84918, 10, -4 }, { -79204, 10, -4 }, { -53291, 10, -4 }, { -68521, 10, -4 }, { -56779, 10, -4 }, { -54939, 10, -4 }, { -42606, 10, -4 }, { -33, 10, -1 }, { -31142, 10, -4 }, { -17173, 10, -4 }, { -19035, 10, -4 }, { -2011, 10, -4 }, { 4361, 10, -4 }, { 29071, 10, -4 }, { 33014, 10, -4 }, { 172, 10, -2 }, { 19289, 10, -4 }, { 46159, 10, -4 }, { 69676, 10, -4 }, { 87952, 10, -4 }, { 67657, 10, -4 }, { 53509, 10, -4 }, { 58178, 10, -4 }, { 92544, 10, -4 }, { 108811, 10, -4 } }, y { { 1068, 10, -3 }, { -23121, 10, -4 }, { -2162, 10, -4 }, { 12828, 10, -4 }, { 9414, 10, -4 }, { 1718, 10, -4 }, { 709, 10, -4 }, { -11417, 10, -4 }, { -10319, 10, -4 }, { 24655, 10, -4 }, { 17437, 10, -4 }, { 201, 10, -3 }, { -22784, 10, -4 }, { -2087, 10, -4 }, { -116, 10, -3 }, { 4853, 10, -4 }, { -5436, 10, -4 }, { -4976, 10, -4 }, { -9588, 10, -4 }, { -9313, 10, -4 }, { 1254, 10, -4 }, { 13087, 10, -4 }, { -13876, 10, -4 }, { -3516, 10, -4 }, { -1354, 10, -3 }, { -7482, 10, -4 }, { 16269, 10, -4 }, { 22587, 10, -4 }, { 7574, 10, -4 }, { -4299, 10, -4 }, { 18572, 10, -4 }, { 337, 10, -3 }, { 7679, 10, -4 }, { -311, 10, -4 }, { -15544, 10, -4 }, { -18594, 10, -4 }, { 28209, 10, -4 }, { 21881, 10, -4 }, { 33158, 10, -4 }, { 22156, 10, -4 }, { 24903, 10, -4 }, { 9037, 10, -4 }, { 6151, 10, -4 }, { -31635, 10, -4 }, { -22549, 10, -4 }, { -24521, 10, -4 }, { -5917, 10, -4 }, { -1007, 10, -4 }, { 15109, 10, -4 }, { 5508, 10, -4 }, { -9807, 10, -4 }, { -676, 10, -4 }, { -13891, 10, -4 }, { -18098, 10, -4 }, { -3524, 10, -4 }, { -9295, 10, -4 }, { 6958, 10, -4 }, { 4544, 10, -4 }, { -1682, 10, -3 }, { 25498, 10, -4 }, { 31379, 10, -4 }, { 2621, 10, -3 }, { 17753, 10, -4 }, { -11141, 10, -4 }, { 3564, 10, -4 } }, z { { -3581, 10, -4 }, { -4695, 10, -4 }, { 5775, 10, -4 }, { -2868, 10, -4 }, { 1345, 10, -4 }, { 1442, 10, -3 }, { -1058, 10, -4 }, { 13055, 10, -4 }, { 5958, 10, -4 }, { 5702, 10, -4 }, { -17627, 10, -4 }, { -7145, 10, -4 }, { 7773, 10, -4 }, { -1165, 10, -4 }, { -6659, 10, -4 }, { -2044, 10, -3 }, { -235, 10, -4 }, { -4777, 10, -4 }, { 2595, 10, -4 }, { -1475, 10, -4 }, { 3458, 10, -4 }, { 8491, 10, -4 }, { 5749, 10, -4 }, { -15193, 10, -4 }, { 1473, 10, -4 }, { -3892, 10, -4 }, { 612, 10, -3 }, { 16422, 10, -4 }, { -1258, 10, -4 }, { -6266, 10, -4 }, { 2264, 10, -4 }, { -6454, 10, -4 }, { 22575, 10, -4 }, { 17148, 10, -4 }, { 23111, 10, -4 }, { 7555, 10, -4 }, { 2244, 10, -4 }, { 16242, 10, -4 }, { 5182, 10, -4 }, { -21027, 10, -4 }, { -18959, 10, -4 }, { -24315, 10, -4 }, { -17155, 10, -4 }, { 7791, 10, -4 }, { 17366, 10, -4 }, { -349, 10, -4 }, { 901, 10, -3 }, { -27716, 10, -4 }, { -20476, 10, -4 }, { -24489, 10, -4 }, { 9668, 10, -4 }, { -14485, 10, -4 }, { 12404, 10, -4 }, { 15634, 10, -4 }, { -18234, 10, -4 }, { -22858, 10, -4 }, { -15633, 10, -4 }, { 11131, 10, -4 }, { -816, 10, -3 }, { 997, 10, -3 }, { 19585, 10, -4 }, { 10438, 10, -4 }, { 25501, 10, -4 }, { -1204, 10, -3 }, { -8835, 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 "016596AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920849, 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 { 40596, 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 { "10 15 18333447642520441242", "10625338 86 17846782876019621641", "106641 1 16660644068527857270", "11135609 127 14548441593264840690", "11135926 11 13767923508316796241", "11146346 60 16588295052559248989", "11181472 205 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"19315958 150 18343025466925397718", "2026 5 9367078769948324728", "21095123 145 17561079242371823023", "21130935 74 17532083908543329635", "24204213 310 16845307020237729625", "24771293 8 17822008709443642471", "3092352 35 16988842787318318695", "335507 130 18041001769506748279", "3711267 37 17846503659890092024", "45270241 37 18271813419948206774", "4625314 4 18131069363812539718", "5758199 1 18113335301680859906", "59682541 35 17749110001884590618", "6201320 215 13118545318319176647", "6201320 82 15194460607995143105", "67123 10 18412544314805892327", "9663363 56 16660362585578423111", "9689198 14 18272651251027210062", "9937071 3 8718827604499577852", "9953998 17 18261111890133119675", "9962374 69 15357985615509965695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60067, 10, -2 }, { 4064, 10, -2 }, { 202, 10, -2 }, { 134, 10, -2 }, { 1925, 10, -2 }, { 35, 10, -2 }, { -23, 10, -2 }, { 1434, 10, -2 }, { 69, 10, -1 }, { -49, 10, -2 }, { 46, 10, -2 }, { -133, 10, -2 }, { 36, 10, -2 }, { 292, 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 { 1243138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3442, 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, 7, 9, 30, 29, 25, 19, 24, 26, 15, 21, 31, 3, 32, 27, 2, 8, 23, 18, 6, 5, 13, 17, 28, 22, 10, 12, 16, 20, 14, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.53", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 0.12", "22 -0.14", "23 -0.14", "24 0.14", "25 0.62", "26 -0.15", "27 -0.15", "28 0.14", "29 0.08", "3 -0.55", "30 -0.15", "4 0.14", "43 0.15", "47 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.37", "59 0.15", "60 0.15", "64 0.15", "65 0.45", "7 -0.14", "8 0.14", "9 -0.28" } }, { 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 { 78, 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 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "1 3 donor", "3 4 10 11 hydrophobe", "6 21 22 26 27 29 30 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }