PC-Compounds ::= { { id { id cid 70288904 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 11, 18, 12, 19, 15, 21, 17, 35, 17, 18, 8, 11, 24, 25, 10, 17, 10, 12, 13, 26, 27, 28, 14, 16, 29, 15, 30, 16, 31, 20, 32, 33, 34, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 17, right 10, rtop 9, rbottom 26, 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 }, conformers { { x { { 24948, 10, -4 }, { -17258, 10, -4 }, { -44772, 10, -4 }, { 34118, 10, -4 }, { 29365, 10, -4 }, { 12682, 10, -4 }, { 15662, 10, -4 }, { 14726, 10, -4 }, { -8867, 10, -4 }, { 3902, 10, -4 }, { 26945, 10, -4 }, { -1894, 10, -3 }, { -10859, 10, -4 }, { -31007, 10, -4 }, { -32999, 10, -4 }, { -22925, 10, -4 }, { 26593, 10, -4 }, { 17583, 10, -4 }, { -21215, 10, -4 }, { 16346, 10, -4 }, { -46132, 10, -4 }, { 22749, 10, -4 }, { 9355, 10, -4 }, { 6246, 10, -4 }, { 17237, 10, -4 }, { 4016, 10, -4 }, { 27585, 10, -4 }, { 36691, 10, -4 }, { -3147, 10, -4 }, { -38866, 10, -4 }, { -23807, 10, -4 }, { -18899, 10, -4 }, { -1576, 10, -3 }, { -31993, 10, -4 }, { 41993, 10, -4 }, { -38875, 10, -4 }, { -45692, 10, -4 }, { -56088, 10, -4 }, { 33606, 10, -4 }, { 18901, 10, -4 }, { 20819, 10, -4 }, { 809, 10, -3 }, { 469, 10, -3 } }, y { { 11732, 10, -4 }, { -28604, 10, -4 }, { 10093, 10, -4 }, { -27577, 10, -4 }, { -24506, 10, -4 }, { 24896, 10, -4 }, { -8135, 10, -4 }, { -1542, 10, -3 }, { -9195, 10, -4 }, { -15788, 10, -4 }, { 2153, 10, -4 }, { -15806, 10, -4 }, { 3898, 10, -4 }, { -9324, 10, -4 }, { 3767, 10, -4 }, { 10377, 10, -4 }, { -22839, 10, -4 }, { 22726, 10, -4 }, { -39054, 10, -4 }, { 31807, 10, -4 }, { 23472, 10, -4 }, { 28202, 10, -4 }, { 43125, 10, -4 }, { -3057, 10, -4 }, { -15455, 10, -4 }, { -21247, 10, -4 }, { 6902, 10, -4 }, { -2519, 10, -4 }, { 9145, 10, -4 }, { -14458, 10, -4 }, { 20533, 10, -4 }, { -48625, 10, -4 }, { -38455, 10, -4 }, { -386, 10, -2 }, { -32469, 10, -4 }, { 30183, 10, -4 }, { 23909, 10, -4 }, { 26955, 10, -4 }, { 27383, 10, -4 }, { 18647, 10, -4 }, { 35731, 10, -4 }, { 50151, 10, -4 }, { 4578, 10, -3 } }, z { { 3549, 10, -4 }, { 6671, 10, -4 }, { 3113, 10, -4 }, { 5414, 10, -4 }, { -16569, 10, -4 }, { 17907, 10, -4 }, { 13587, 10, -4 }, { 352, 10, -4 }, { -4754, 10, -4 }, { -7656, 10, -4 }, { 13859, 10, -4 }, { 2274, 10, -4 }, { -9137, 10, -4 }, { 4918, 10, -4 }, { 532, 10, -4 }, { -6497, 10, -4 }, { -4789, 10, -4 }, { 6915, 10, -4 }, { -2183, 10, -4 }, { -4827, 10, -4 }, { -1657, 10, -4 }, { -1788, 10, -3 }, { -3142, 10, -4 }, { 15926, 10, -4 }, { 21599, 10, -4 }, { -17063, 10, -4 }, { 23725, 10, -4 }, { 12123, 10, -4 }, { -14706, 10, -4 }, { 10401, 10, -4 }, { -10203, 10, -4 }, { 2572, 10, -4 }, { -11651, 10, -4 }, { -4041, 10, -4 }, { 2208, 10, -4 }, { 3061, 10, -4 }, { -12592, 10, -4 }, { 1283, 10, -4 }, { -16721, 10, -4 }, { -21584, 10, -4 }, { -25599, 10, -4 }, { -11321, 10, -4 }, { 6286, 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 "0430860800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 740509, 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 { 35583, 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 { "10616163 171 18048595116676558033", "11244481 83 18200050519672629054", "12173636 292 17835238231091884965", "12422481 6 18192963025487964432", "12633257 1 18042665317118260944", "12788726 201 17905902374825710134", "128993 33 17977663439472686377", "13140716 1 18195232541398179736", "14022347 108 18120377562251437402", "14178342 30 18122323925186150073", "14223421 5 18193839464560805947", "14251757 17 17840627904026359204", "15210252 30 17828782645974227316", "17357779 13 17767668478361779612", "20600515 1 18268147552625946422", "21285901 2 17556302756905788142", "21524375 3 17765150970802411610", "23419403 2 16982048741813858896", "23558518 356 18338223981562378075", "23559900 14 18341328972323650159", "2637199 183 17755028823739127364", "3052486 1 17615971010887762416", "350125 39 17978226389794840208", "3610482 184 16237032212981858772", "4409770 3 17538810652505281256", "469060 322 17615987512210136104", "474 4 18341041910005677801", "6287921 2 18047760578692530710", "7097593 13 18043226072480726098", "81228 2 17766852623891626018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43811, 10, -2 }, { 646, 10, -2 }, { 53, 10, -1 }, { 131, 10, -2 }, { 504, 10, -2 }, { 93, 10, -2 }, { 0, 10, 0 }, { 176, 10, -2 }, { -34, 10, -2 }, { -182, 10, -2 }, { 89, 10, -2 }, { -114, 10, -2 }, { 2, 10, -1 }, { 8, 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 { 902155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2509, 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 { 3, 47, 38, 48, 59, 29, 45, 44, 65, 46, 23, 34, 57, 33, 14, 50, 43, 11, 40, 60, 6, 27, 66, 56, 8, 7, 51, 18, 61, 42, 4, 55, 62, 26, 64, 41, 28, 5, 22, 53, 36, 1, 17, 25, 20, 19, 2, 39, 35, 9, 49, 30, 31, 58, 63, 10, 32, 15, 24, 21, 37, 54, 12, 13, 16, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 -0.18", "11 0.28", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.71", "18 0.71", "19 0.28", "2 -0.36", "20 -0.12", "21 0.28", "22 0.14", "23 -0.3", "26 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "35 0.5", "4 -0.65", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 0.14", "8 -0.12", "9 0.03" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 17 anion", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 23, 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 } } }