PC-Compounds ::= { { id { id cid 70698652 }, 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 { 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 28, 24, 29, 6, 7, 11, 8, 10, 9, 11, 8, 9, 10, 14, 12, 13, 15, 30, 18, 19, 20, 21, 17, 31, 16, 32, 17, 33, 22, 34, 23, 35, 25, 36, 26, 37, 24, 38, 24, 39, 27, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 { { -61489, 10, -4 }, { 47939, 10, -4 }, { -17527, 10, -4 }, { -13748, 10, -4 }, { -3394, 10, -4 }, { -4944, 10, -4 }, { -28985, 10, -4 }, { -3322, 10, -4 }, { 3584, 10, -4 }, { -26723, 10, -4 }, { -16078, 10, -4 }, { 10141, 10, -4 }, { 17894, 10, -4 }, { -41862, 10, -4 }, { -37825, 10, -4 }, { -50763, 10, -4 }, { -52762, 10, -4 }, { 16115, 10, -4 }, { 1687, 10, -3 }, { 24946, 10, -4 }, { 24782, 10, -4 }, { 28816, 10, -4 }, { 29573, 10, -4 }, { 35545, 10, -4 }, { 38888, 10, -4 }, { 38722, 10, -4 }, { 45776, 10, -4 }, { -7442, 10, -3 }, { 54252, 10, -4 }, { -24398, 10, -4 }, { -43674, 10, -4 }, { -36413, 10, -4 }, { -6255, 10, -3 }, { 10962, 10, -4 }, { 12297, 10, -4 }, { 19729, 10, -4 }, { 19434, 10, -4 }, { 33422, 10, -4 }, { 34235, 10, -4 }, { 44379, 10, -4 }, { 44086, 10, -4 }, { 56629, 10, -4 }, { -81757, 10, -4 }, { -76352, 10, -4 }, { -75933, 10, -4 }, { 64016, 10, -4 }, { 4863, 10, -3 }, { 56122, 10, -4 } }, y { { -18748, 10, -4 }, { -28168, 10, -4 }, { 149, 10, -2 }, { -12832, 10, -4 }, { 31983, 10, -4 }, { 9342, 10, -4 }, { 6801, 10, -4 }, { -5007, 10, -4 }, { 20158, 10, -4 }, { -712, 10, -3 }, { 28484, 10, -4 }, { -11094, 10, -4 }, { 19695, 10, -4 }, { 12151, 10, -4 }, { -15614, 10, -4 }, { -10356, 10, -4 }, { 346, 10, -3 }, { -13664, 10, -4 }, { -14263, 10, -4 }, { 19947, 10, -4 }, { 1899, 10, -3 }, { -19402, 10, -4 }, { -20002, 10, -4 }, { -22571, 10, -4 }, { 19495, 10, -4 }, { 18537, 10, -4 }, { 18788, 10, -4 }, { -12735, 10, -4 }, { -31154, 10, -4 }, { 35389, 10, -4 }, { 2285, 10, -3 }, { -26398, 10, -4 }, { 813, 10, -3 }, { -1123, 10, -3 }, { -12303, 10, -4 }, { 20495, 10, -4 }, { 18785, 10, -4 }, { -2137, 10, -3 }, { -22201, 10, -4 }, { 19676, 10, -4 }, { 17973, 10, -4 }, { 18419, 10, -4 }, { -20862, 10, -4 }, { -6781, 10, -4 }, { -699, 10, -3 }, { -35543, 10, -4 }, { -38652, 10, -4 }, { -22077, 10, -4 } }, z { { 574, 10, -4 }, { -2928, 10, -4 }, { 22, 10, -4 }, { -491, 10, -4 }, { 481, 10, -4 }, { -332, 10, -4 }, { 12, 10, -3 }, { -739, 10, -4 }, { 159, 10, -4 }, { -9, 10, -3 }, { 362, 10, -4 }, { -1317, 10, -4 }, { 247, 10, -4 }, { 481, 10, -4 }, { 67, 10, -4 }, { 423, 10, -4 }, { 628, 10, -4 }, { -13658, 10, -4 }, { 10484, 10, -4 }, { -11784, 10, -4 }, { 12356, 10, -4 }, { -14198, 10, -4 }, { 9944, 10, -4 }, { -2397, 10, -4 }, { -11708, 10, -4 }, { 12433, 10, -4 }, { 401, 10, -4 }, { 942, 10, -4 }, { 9516, 10, -4 }, { 578, 10, -4 }, { 655, 10, -4 }, { -94, 10, -4 }, { 908, 10, -4 }, { -22913, 10, -4 }, { 20149, 10, -4 }, { -2131, 10, -3 }, { 21823, 10, -4 }, { -2384, 10, -3 }, { 19486, 10, -4 }, { -21076, 10, -4 }, { 21859, 10, -4 }, { 461, 10, -4 }, { 1017, 10, -4 }, { -8047, 10, -4 }, { 10144, 10, -4 }, { 7216, 10, -4 }, { 15184, 10, -4 }, { 15354, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090172, 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 { 458, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18337953389774235173", "10411042 1 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18335132056607689157", "21421861 104 18260543398975405408", "21792934 111 18340482284536097025", "22182313 1 18335406959857389909", "22311459 1 18265614479963439433", "23559900 14 18266167353553689265", "3004659 81 18187083927828411839", "335352 9 18266176129000381581", "3411729 13 18340484569147422960", "350125 39 18339082579810305092", "5104073 3 18342468032489790659", "513532 50 17846227699650681100", "59755656 215 18337958986453556684", "6823239 73 18269548352278553786", "70251023 43 18337113358489983634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1283, 10, -2 }, { 384, 10, -2 }, { 107, 10, -2 }, { 1773, 10, -2 }, { 17, 10, -2 }, { 8, 10, -2 }, { -773, 10, -2 }, { -102, 10, -2 }, { -453, 10, -2 }, { -18, 10, -2 }, { -134, 10, -2 }, { -8, 10, -2 }, { -24, 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 { 1285421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.18", "11 0.04", "12 0.09", "13 0.05", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 0.33", "30 0.15", "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 -0.63", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.24", "7 -0.02", "8 0.45", "9 0.17" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "3 3 5 11 cation", "5 3 5 6 9 11 rings", "6 12 18 19 22 23 24 rings", "6 13 20 21 25 26 27 rings", "6 3 4 6 7 8 10 rings", "6 7 10 14 15 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }