PC-Compounds ::= { { id { id cid 68855689 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 27, 24, 27, 9, 22, 20, 37, 23, 28, 20, 23, 10, 12, 13, 17, 11, 16, 14, 15, 17, 29, 30, 14, 20, 31, 18, 23, 19, 32, 21, 19, 33, 34, 22, 35, 24, 25, 26, 36, 27, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -77506, 10, -4 }, { -56938, 10, -4 }, { -34251, 10, -4 }, { 14496, 10, -4 }, { 5788, 10, -3 }, { -934, 10, -4 }, { 44776, 10, -4 }, { 10421, 10, -4 }, { -22989, 10, -4 }, { 18121, 10, -4 }, { 27396, 10, -4 }, { -424, 10, -4 }, { 14495, 10, -4 }, { 2499, 10, -3 }, { 36604, 10, -4 }, { 17589, 10, -4 }, { -14076, 10, -4 }, { 36192, 10, -4 }, { 26822, 10, -4 }, { 8609, 10, -4 }, { -19103, 10, -4 }, { -31815, 10, -4 }, { 46452, 10, -4 }, { -4147, 10, -3 }, { -40065, 10, -4 }, { -51843, 10, -4 }, { -61802, 10, -4 }, { 68371, 10, -4 }, { 648, 10, -4 }, { 786, 10, -4 }, { 304, 10, -2 }, { 10325, 10, -4 }, { 43053, 10, -4 }, { 26647, 10, -4 }, { -14114, 10, -4 }, { -31107, 10, -4 }, { 10271, 10, -4 }, { -52893, 10, -4 }, { 76733, 10, -4 }, { 71753, 10, -4 }, { 64922, 10, -4 } }, y { { -21097, 10, -4 }, { -1589, 10, -4 }, { 16246, 10, -4 }, { 3311, 10, -3 }, { -18614, 10, -4 }, { 36031, 10, -4 }, { -9502, 10, -4 }, { 12125, 10, -4 }, { 2297, 10, -3 }, { 1081, 10, -4 }, { -269, 10, -4 }, { 17042, 10, -4 }, { 17788, 10, -4 }, { 1034, 10, -3 }, { -10923, 10, -4 }, { -7729, 10, -4 }, { 13376, 10, -4 }, { -19812, 10, -4 }, { -1822, 10, -3 }, { 29426, 10, -4 }, { 53, 10, -3 }, { 289, 10, -3 }, { -12777, 10, -4 }, { -6614, 10, -4 }, { -20312, 10, -4 }, { -26769, 10, -4 }, { -17759, 10, -4 }, { -20969, 10, -4 }, { 12951, 10, -4 }, { 27866, 10, -4 }, { 12309, 10, -4 }, { -6676, 10, -4 }, { -28225, 10, -4 }, { -25266, 10, -4 }, { -8977, 10, -4 }, { -2564, 10, -3 }, { 41102, 10, -4 }, { -3749, 10, -3 }, { -25623, 10, -4 }, { -11501, 10, -4 }, { -27775, 10, -4 } }, z { { -14368, 10, -4 }, { -5527, 10, -4 }, { 3989, 10, -4 }, { -21238, 10, -4 }, { -4506, 10, -4 }, { -4805, 10, -4 }, { -21094, 10, -4 }, { 8247, 10, -4 }, { 8578, 10, -4 }, { 1112, 10, -3 }, { 77, 10, -3 }, { 16496, 10, -4 }, { -3534, 10, -4 }, { -8404, 10, -4 }, { 126, 10, -3 }, { 21981, 10, -4 }, { 11229, 10, -4 }, { 12064, 10, -4 }, { 22254, 10, -4 }, { -9425, 10, -4 }, { 8533, 10, -4 }, { 4008, 10, -4 }, { -9265, 10, -4 }, { -172, 10, -4 }, { -554, 10, -4 }, { -5307, 10, -4 }, { -8374, 10, -4 }, { -13957, 10, -4 }, { 26597, 10, -4 }, { 17679, 10, -4 }, { -17561, 10, -4 }, { 29962, 10, -4 }, { 12707, 10, -4 }, { 30531, 10, -4 }, { 9756, 10, -4 }, { 2389, 10, -4 }, { -25049, 10, -4 }, { -6397, 10, -4 }, { -8675, 10, -4 }, { -18271, 10, -4 }, { -21796, 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 "041AA78900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504961, 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 { 50899, 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 { "10042902 136 18343867701442436850", "10622 236 17607227771575227722", "10693767 8 18408324380699576734", "11115154 58 18410293606162301177", "11315621 136 18190744322212284779", "11497681 19 18199757956114090774", "11578080 2 18194098773375670960", "11607047 403 18265599040262236960", "11796584 16 18059016055724276464", "12166972 35 18342455971926269247", "12553582 1 18041004990220452824", "12788726 201 17899982629733235304", "12925494 130 10661897735099045387", "13009979 54 18271538528096206969", "13383661 66 16844192068366203558", "13583140 156 15625367988515556776", "1361 87 18188215420115756883", "13690498 29 18261395516555831293", "13757389 114 18051137995194111197", "13782708 43 17702950206735030406", "13911987 19 17024052418500077962", "14068700 675 18342457027997561769", "14117953 113 18201716241999368743", "14251740 57 18130218367387064643", "14767858 380 17822590330368907622", "14931854 50 18186236212769241123", "14950920 106 14333117598808481807", "15183329 4 18334285454234496631", "15510800 12 17417820478510195310", "17134984 74 18041553749786869115", "17492 54 17530688693012722162", "19377110 9 10231751202679189853", "1979834 28 12103575220499784491", "20626108 58 18412541011659589313", "20775438 99 17764851877717508331", "20775530 9 18410566293339985715", "21796203 349 13973124182393384390", "22393880 68 18333727987983907020", "23559900 14 18339356487391886595", "238 59 17750521852224371617", "25222932 49 17197687509300769517", "270888 7 11530478939438878367", "2838139 119 12830072039748446550", "3004659 81 18409722989586325931", "3472631 163 12540697033158062475", "392239 28 14189566434385075927", "4017518 198 15955799587915351786", "4280585 95 18334295345090439960", "4353968 344 17824546258950753590", "46194498 28 17604418734657469189", "57307002 182 12319447818917903139", "57527295 17 17385998417273951785", "58260988 521 15625948608459916940", "7970288 3 18272370862651514423", "960060 61 17822003225144899611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54264, 10, -2 }, { 1561, 10, -2 }, { 361, 10, -2 }, { 186, 10, -2 }, { 1528, 10, -2 }, { 214, 10, -2 }, { -19, 10, -2 }, { -1812, 10, -2 }, { 868, 10, -2 }, { -36, 10, -2 }, { 117, 10, -2 }, { -199, 10, -2 }, { -11, 10, -2 }, { -134, 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 { 1182379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2997, 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 { 1, 94, 19, 93, 63, 104, 31, 55, 112, 59, 113, 80, 18, 100, 110, 72, 78, 69, 101, 38, 41, 85, 65, 76, 95, 67, 57, 30, 102, 114, 99, 73, 81, 28, 13, 23, 48, 83, 82, 96, 58, 7, 106, 56, 22, 14, 45, 54, 39, 33, 74, 47, 92, 89, 108, 11, 109, 87, 105, 25, 107, 111, 98, 61, 49, 46, 42, 71, 52, 17, 9, 60, 20, 70, 64, 86, 90, 97, 6, 84, 15, 12, 51, 79, 91, 29, 77, 53, 66, 32, 68, 88, 5, 2, 50, 37, 4, 40, 8, 16, 36, 10, 43, 21, 75, 3, 27, 62, 26, 24, 34, 103, 35, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.12", "10 -0.15", "12 0.44", "13 -0.24", "14 -0.15", "15 0.09", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.81", "21 -0.15", "22 0.14", "23 0.63", "24 0.04", "25 -0.15", "26 -0.15", "27 0.16", "28 0.28", "3 -0.02", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "4 -0.65", "5 -0.43", "6 -0.57", "7 -0.57", "8 0.05", "9 -0.41" } }, { 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 { 6, 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 { "10", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 acceptor", "3 4 6 20 anion", "5 2 24 25 26 27 rings", "5 3 9 17 21 22 rings", "5 8 10 11 13 14 rings", "6 10 11 15 16 18 19 rings" } } }, count { heavy-atom 28, 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 } } }