PC-Compounds ::= { { id { id cid 5389306 }, 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 }, element { o, o, o, o, o, n, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 19, 20, 17, 26, 16, 18, 21, 52, 10, 11, 16, 12, 14, 15, 9, 24, 29, 27, 13, 17, 35, 12, 36, 37, 38, 39, 18, 21, 19, 40, 41, 20, 42, 43, 18, 23, 44, 45, 46, 47, 22, 24, 27, 25, 48, 28, 26, 49, 50, 51, 53, 54, 55, 30, 31, 32, 56, 33, 57, 34, 58, 34, 59, 60 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 17, below 35, parity any, type tetrahedral }, planar { left 13, ltop 10, lbottom 18, right 21, rtop 5, rbottom 22, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 54537, 10, -4 }, { 11467, 10, -4 }, { 3408, 10, -3 }, { 8295, 10, -4 }, { -17925, 10, -4 }, { 22941, 10, -4 }, { 43424, 10, -4 }, { -35341, 10, -4 }, { -34841, 10, -4 }, { 9031, 10, -4 }, { 34029, 10, -4 }, { 32194, 10, -4 }, { 1115, 10, -4 }, { 41852, 10, -4 }, { 44695, 10, -4 }, { 24322, 10, -4 }, { 8242, 10, -4 }, { 10528, 10, -4 }, { 53622, 10, -4 }, { 56391, 10, -4 }, { -12094, 10, -4 }, { -21718, 10, -4 }, { 4824, 10, -4 }, { -2739, 10, -3 }, { 6017, 10, -4 }, { 10085, 10, -4 }, { -26224, 10, -4 }, { -2638, 10, -3 }, { -43514, 10, -4 }, { -39904, 10, -4 }, { -55156, 10, -4 }, { -48079, 10, -4 }, { -63331, 10, -4 }, { -59792, 10, -4 }, { 6119, 10, -4 }, { 34576, 10, -4 }, { 43295, 10, -4 }, { 31561, 10, -4 }, { 22776, 10, -4 }, { 41481, 10, -4 }, { 32501, 10, -4 }, { 35453, 10, -4 }, { 46998, 10, -4 }, { 63091, 10, -4 }, { 52169, 10, -4 }, { 56973, 10, -4 }, { 65962, 10, -4 }, { 1837, 10, -4 }, { 4143, 10, -4 }, { 12311, 10, -4 }, { -23932, 10, -4 }, { -27572, 10, -4 }, { -22977, 10, -4 }, { -18752, 10, -4 }, { -35939, 10, -4 }, { -30417, 10, -4 }, { -58238, 10, -4 }, { -45185, 10, -4 }, { -72459, 10, -4 }, { -66125, 10, -4 } }, y { { -41268, 10, -4 }, { 18303, 10, -4 }, { 32722, 10, -4 }, { 43807, 10, -4 }, { 36061, 10, -4 }, { 14118, 10, -4 }, { -16805, 10, -4 }, { -1521, 10, -4 }, { 3564, 10, -4 }, { 10665, 10, -4 }, { 5221, 10, -4 }, { -7801, 10, -4 }, { 22642, 10, -4 }, { -29343, 10, -4 }, { -19656, 10, -4 }, { 26754, 10, -4 }, { 7962, 10, -4 }, { 32717, 10, -4 }, { -38614, 10, -4 }, { -29164, 10, -4 }, { 24532, 10, -4 }, { 14601, 10, -4 }, { -3149, 10, -4 }, { 5013, 10, -4 }, { 575, 10, -4 }, { 13714, 10, -4 }, { 13696, 10, -4 }, { 1122, 10, -4 }, { -12509, 10, -4 }, { -21476, 10, -4 }, { -14332, 10, -4 }, { -32459, 10, -4 }, { -25314, 10, -4 }, { -34377, 10, -4 }, { 1915, 10, -4 }, { 3906, 10, -4 }, { 10173, 10, -4 }, { -5552, 10, -4 }, { -12678, 10, -4 }, { -27316, 10, -4 }, { -34341, 10, -4 }, { -24127, 10, -4 }, { -10733, 10, -4 }, { -34364, 10, -4 }, { -48186, 10, -4 }, { -31786, 10, -4 }, { -24606, 10, -4 }, { -12749, 10, -4 }, { -555, 10, -3 }, { 20841, 10, -4 }, { 19659, 10, -4 }, { 35326, 10, -4 }, { 9776, 10, -4 }, { -6551, 10, -4 }, { -1594, 10, -4 }, { -21443, 10, -4 }, { -7389, 10, -4 }, { -39687, 10, -4 }, { -26807, 10, -4 }, { -42963, 10, -4 } }, z { { -2045, 10, -4 }, { -21853, 10, -4 }, { 13996, 10, -4 }, { 14956, 10, -4 }, { 10237, 10, -4 }, { 4353, 10, -4 }, { 7347, 10, -4 }, { -1642, 10, -4 }, { -14072, 10, -4 }, { 799, 10, -4 }, { 2222, 10, -4 }, { 9876, 10, -4 }, { 5379, 10, -4 }, { 14848, 10, -4 }, { -7014, 10, -4 }, { 9944, 10, -4 }, { -13727, 10, -4 }, { 10663, 10, -4 }, { 11958, 10, -4 }, { -9393, 10, -4 }, { 523, 10, -3 }, { -4, 10, -4 }, { -20948, 10, -4 }, { 731, 10, -3 }, { -3455, 10, -3 }, { -34571, 10, -4 }, { -12859, 10, -4 }, { 21537, 10, -4 }, { 1021, 10, -4 }, { 10993, 10, -4 }, { -6329, 10, -4 }, { 13662, 10, -4 }, { -3659, 10, -4 }, { 6337, 10, -4 }, { 6708, 10, -4 }, { -8602, 10, -4 }, { 5364, 10, -4 }, { 206, 10, -2 }, { 7083, 10, -4 }, { 25612, 10, -4 }, { 12, 10, -1 }, { -10897, 10, -4 }, { -12883, 10, -4 }, { 15507, 10, -4 }, { 17069, 10, -4 }, { -20007, 10, -4 }, { -6576, 10, -4 }, { -16991, 10, -4 }, { -43249, 10, -4 }, { -42376, 10, -4 }, { -21575, 10, -4 }, { 9229, 10, -4 }, { 27377, 10, -4 }, { 23148, 10, -4 }, { 26096, 10, -4 }, { 16157, 10, -4 }, { -14102, 10, -4 }, { 21237, 10, -4 }, { -9354, 10, -4 }, { 8371, 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 "00523BFA00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812512, 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 { 60904, 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 { "11285246 1 17531253854700475043", "11387372 6 17476926757829043262", "117089 54 18127699232041334630", "11763715 3 18336847328321280972", "12107183 9 18200609020894526313", "12166972 35 18186525418882139975", "12422481 6 16917069910524659031", "12655364 74 11091319808849649626", "12655387 17 18270414785201579985", "131258 38 18120366811748374886", "131258 43 18339660979362042414", "14068700 675 18333731286777513063", "14747282 140 16244039868172328250", "14856354 85 17838336286114145494", "14866123 147 18268431231638584537", "15324884 4 16412964629848431572", "17492 89 18412821391255901385", "17909252 39 18337113466111793802", "19319366 153 17910950567716584016", "19438510 23 10879992458430318031", "20715895 44 8286211534926090244", "20775530 9 17968383359486326659", "23559900 14 17968373546240545711", "23569914 2 8404172060087335891", "25222932 49 17910957173212196719", "2838139 119 9655283831372279370", "32027 91 18410567418922370515", "3383291 50 17908987604395247521", "484985 159 17976252439620462963", "7970288 3 18340202994833349658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65043, 10, -2 }, { 13, 10, 0 }, { 564, 10, -2 }, { 246, 10, -2 }, { 564, 10, -2 }, { 124, 10, -2 }, { -235, 10, -2 }, { 2149, 10, -2 }, { 224, 10, -2 }, { -44, 10, -1 }, { 292, 10, -2 }, { -93, 10, -2 }, { -104, 10, -2 }, { 71, 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 { 1428989, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3514, 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 { 7, 24, 22, 13, 41, 5, 34, 43, 9, 27, 31, 6, 12, 48, 16, 46, 14, 38, 20, 40, 30, 32, 35, 45, 29, 42, 18, 37, 28, 4, 47, 11, 23, 39, 44, 10, 21, 8, 33, 26, 15, 17, 25, 19, 36, 2, 3, 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 { "44", "1 -0.56", "10 0.62", "11 0.3", "12 0.27", "13 -0.12", "14 0.27", "15 0.27", "16 0.63", "17 -0.04", "18 0.56", "19 0.28", "2 -0.28", "20 0.28", "21 0.12", "22 -0.05", "23 -0.15", "24 -0.33", "25 -0.15", "26 -0.01", "27 0.14", "28 0.18", "29 -0.02", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "48 0.15", "49 0.15", "5 -0.53", "50 0.15", "51 0.15", "52 0.45", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 -0.81", "8 0.59", "9 -0.71" } }, { 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 { 76, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 cation", "1 9 acceptor", "5 2 17 23 25 26 rings", "5 6 10 13 16 18 rings", "5 8 9 22 24 27 rings", "6 1 7 14 15 19 20 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }