PC-Compounds ::= { { id { id cid 20801201 }, 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, 66, 67, 68, 69, 70, 71, 72 }, element { cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 32, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38 }, aid2 { 39, 33, 39, 19, 10, 32, 31, 34, 31, 14, 15, 16, 11, 19, 50, 20, 21, 24, 27, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 18, 49, 51, 52, 53, 54, 55, 56, 20, 22, 23, 25, 23, 57, 26, 27, 58, 59, 29, 60, 28, 61, 30, 29, 31, 62, 32, 63, 33, 35, 36, 37, 64, 38, 71, 65, 66, 67, 68, 69, 70, 39, 72 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -6255, 10, -4 }, { -11824, 10, -4 }, { -21824, 10, -4 }, { -14833, 10, -4 }, { 5954, 10, -3 }, { 52503, 10, -4 }, { -56352, 10, -4 }, { -27237, 10, -4 }, { 5211, 10, -4 }, { -14515, 10, -4 }, { -414, 10, -2 }, { -48671, 10, -4 }, { -47621, 10, -4 }, { -49858, 10, -4 }, { -48839, 10, -4 }, { -57881, 10, -4 }, { -65074, 10, -4 }, { -65506, 10, -4 }, { -18208, 10, -4 }, { -4103, 10, -4 }, { 17441, 10, -4 }, { 2133, 10, -4 }, { 15776, 10, -4 }, { 2579, 10, -4 }, { 29726, 10, -4 }, { 26902, 10, -4 }, { -1583, 10, -4 }, { 39252, 10, -4 }, { 4062, 10, -3 }, { 6646, 10, -4 }, { 50787, 10, -4 }, { -2173, 10, -4 }, { 734, 10, -4 }, { 71331, 10, -4 }, { 13132, 10, -4 }, { 75543, 10, -4 }, { 82266, 10, -4 }, { 12315, 10, -4 }, { -681, 10, -4 }, { -426, 10, -2 }, { -43543, 10, -4 }, { -58751, 10, -4 }, { -57622, 10, -4 }, { -41692, 10, -4 }, { -39943, 10, -4 }, { -55748, 10, -4 }, { -53981, 10, -4 }, { -38893, 10, -4 }, { -48069, 10, -4 }, { -23918, 10, -4 }, { -74066, 10, -4 }, { -58629, 10, -4 }, { -68296, 10, -4 }, { -74626, 10, -4 }, { -59393, 10, -4 }, { -68574, 10, -4 }, { -2486, 10, -4 }, { -4683, 10, -4 }, { 1178, 10, -3 }, { 30957, 10, -4 }, { 25788, 10, -4 }, { 5021, 10, -3 }, { 17398, 10, -4 }, { 69255, 10, -4 }, { 84498, 10, -4 }, { 67481, 10, -4 }, { 77555, 10, -4 }, { 84408, 10, -4 }, { 79142, 10, -4 }, { 91508, 10, -4 }, { 22461, 10, -4 }, { 20868, 10, -4 } }, y { { 81332, 10, -4 }, { 56203, 10, -4 }, { -11794, 10, -4 }, { 3027, 10, -3 }, { -15427, 10, -4 }, { -37328, 10, -4 }, { -20368, 10, -4 }, { -21437, 10, -4 }, { -6943, 10, -4 }, { 18433, 10, -4 }, { -22315, 10, -4 }, { -9561, 10, -4 }, { -34494, 10, -4 }, { -8475, 10, -4 }, { -32576, 10, -4 }, { -18954, 10, -4 }, { -31199, 10, -4 }, { -615, 10, -3 }, { -1608, 10, -3 }, { -16178, 10, -4 }, { -9856, 10, -4 }, { -2523, 10, -3 }, { -21356, 10, -4 }, { 4275, 10, -4 }, { -3258, 10, -4 }, { -26547, 10, -4 }, { 16332, 10, -4 }, { -20053, 10, -4 }, { -8588, 10, -4 }, { 26412, 10, -4 }, { -2535, 10, -3 }, { 34925, 10, -4 }, { 46893, 10, -4 }, { -19396, 10, -4 }, { 52494, 10, -4 }, { -8191, 10, -4 }, { -22826, 10, -4 }, { 6459, 10, -3 }, { 67771, 10, -4 }, { -23498, 10, -4 }, { -683, 10, -4 }, { -9557, 10, -4 }, { -36238, 10, -4 }, { -43485, 10, -4 }, { -6876, 10, -4 }, { 585, 10, -4 }, { -41552, 10, -4 }, { -3245, 10, -3 }, { -18314, 10, -4 }, { -24354, 10, -4 }, { -33647, 10, -4 }, { -40035, 10, -4 }, { -2937, 10, -3 }, { -5165, 10, -4 }, { 2836, 10, -4 }, { -6132, 10, -4 }, { -33796, 10, -4 }, { 1593, 10, -4 }, { 6451, 10, -4 }, { 5642, 10, -4 }, { -35472, 10, -4 }, { -3553, 10, -4 }, { 27264, 10, -4 }, { -28191, 10, -4 }, { -10887, 10, -4 }, { -5898, 10, -4 }, { 1023, 10, -4 }, { -14283, 10, -4 }, { -31044, 10, -4 }, { -25764, 10, -4 }, { 48279, 10, -4 }, { 70608, 10, -4 } }, z { { -20853, 10, -4 }, { -6046, 10, -4 }, { 29603, 10, -4 }, { 9508, 10, -4 }, { -11348, 10, -4 }, { -1048, 10, -3 }, { -12996, 10, -4 }, { 9469, 10, -4 }, { 18423, 10, -4 }, { 16779, 10, -4 }, { 12235, 10, -4 }, { 7912, 10, -4 }, { 5365, 10, -4 }, { -7323, 10, -4 }, { -9786, 10, -4 }, { -27474, 10, -4 }, { -33041, 10, -4 }, { -30764, 10, -4 }, { 18629, 10, -4 }, { 145, 10, -2 }, { 12814, 10, -4 }, { 6225, 10, -4 }, { 5068, 10, -4 }, { 27201, 10, -4 }, { 13993, 10, -4 }, { -1846, 10, -4 }, { 19399, 10, -4 }, { -759, 10, -4 }, { 7041, 10, -4 }, { 14084, 10, -4 }, { -787, 10, -3 }, { 7966, 10, -4 }, { 941, 10, -4 }, { -18432, 10, -4 }, { -1212, 10, -4 }, { -27816, 10, -4 }, { -8431, 10, -4 }, { -8697, 10, -4 }, { -11981, 10, -4 }, { 23072, 10, -4 }, { 11808, 10, -4 }, { 12269, 10, -4 }, { 955, 10, -3 }, { 7445, 10, -4 }, { -11755, 10, -4 }, { -905, 10, -3 }, { -13352, 10, -4 }, { -1442, 10, -3 }, { -32379, 10, -4 }, { 326, 10, -4 }, { -27269, 10, -4 }, { -3349, 10, -3 }, { -43362, 10, -4 }, { -24764, 10, -4 }, { -29448, 10, -4 }, { -41291, 10, -4 }, { 1495, 10, -4 }, { 34877, 10, -4 }, { 32754, 10, -4 }, { 20063, 10, -4 }, { -7945, 10, -4 }, { 8052, 10, -4 }, { 14697, 10, -4 }, { -24656, 10, -4 }, { -33495, 10, -4 }, { -34867, 10, -4 }, { -22242, 10, -4 }, { -1915, 10, -4 }, { -1903, 10, -4 }, { -135, 10, -2 }, { 2324, 10, -4 }, { -11501, 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 "013D66B10000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59415, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66064, 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 { "10556698 54 17682353145705800429", "10985338 8 14852698385408581515", "11093857 51 17694494149787619752", "11297750 10 17319326454327419386", "11477941 20 18339091410484300198", "11497681 19 17131833196806397442", "11505856 67 17973172737990749900", "12173638 102 17200262256142506262", "13008946 335 8070029999252641711", "13008946 62 17330290367920947916", "14020679 6 11819286584643535014", "14556957 393 18190204350618234086", "15064981 113 16969134328705460077", "15198563 99 18337678512056832028", "15705408 1 18339072821496896877", "15803439 3 16972805014088430383", "21365058 113 18339639044484279759", "21641784 216 18267045911164117334", "23576562 1 18339357591478758359", "24771750 20 17399244534511841168", "4066623 53 18193810731324164673", "4353968 344 18267591209367169422", "4394409 98 17471029428809241572", "4408954 64 11092734833264849564", "4616759 239 8859801342079405486", "46194498 28 18047741891944623059", "46939830 39 18201714093660983655", "6691757 9 9583226198822181146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76492, 10, -2 }, { 1613, 10, -2 }, { 1097, 10, -2 }, { 305, 10, -2 }, { 1053, 10, -2 }, { 3617, 10, -2 }, { -119, 10, -2 }, { -2947, 10, -2 }, { -1916, 10, -2 }, { 22, 10, -2 }, { -664, 10, -2 }, { -27, 10, -1 }, { -117, 10, -2 }, { 25, 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 { 1626257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 11, 48, 21, 18, 24, 60, 43, 5, 70, 72, 53, 30, 15, 38, 54, 73, 20, 69, 25, 65, 22, 19, 49, 56, 61, 28, 63, 39, 17, 74, 9, 46, 41, 36, 64, 71, 33, 52, 27, 40, 10, 50, 47, 57, 32, 68, 44, 23, 67, 45, 55, 2, 75, 31, 6, 1, 34, 58, 42, 29, 8, 16, 35, 59, 66, 14, 26, 13, 12, 3, 51, 37, 7, 62, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.12", "10 -0.41", "11 0.3", "14 0.27", "15 0.27", "16 0.27", "19 0.71", "2 -0.08", "20 -0.24", "21 -0.15", "22 -0.15", "24 0.44", "25 -0.15", "26 -0.15", "27 0.11", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.63", "32 0.14", "33 0.04", "34 0.28", "35 -0.15", "38 -0.15", "39 0.16", "4 -0.02", "5 -0.43", "50 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.81", "71 0.15", "72 0.15", "8 -0.73", "9 0.05" } }, { 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 { 112, 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 { "13", "1 10 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 16 17 18 hydrophobe", "3 34 36 37 hydrophobe", "5 2 33 35 38 39 rings", "5 4 10 27 30 32 rings", "5 9 20 21 22 23 rings", "6 21 23 25 26 28 29 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 39, 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 2 } } }