PC-Compounds ::= { { id { id cid 60079252 }, 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 }, element { o, o, o, o, n, n, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 14, 11, 38, 13, 39, 15, 41, 12, 16, 18, 18, 19, 16, 25, 20, 22, 45, 20, 25, 27, 28, 50, 12, 13, 17, 33, 14, 34, 15, 35, 36, 37, 19, 21, 40, 20, 42, 23, 43, 44, 24, 46, 47, 26, 28, 48, 27, 29, 30, 49, 31, 51, 32, 52, 32, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 35, parity any, type tetrahedral } }, 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 }, conformers { { x { { -40866, 10, -4 }, { -34153, 10, -4 }, { -58542, 10, -4 }, { -61242, 10, -4 }, { -18516, 10, -4 }, { 1586, 10, -4 }, { -15422, 10, -4 }, { 23315, 10, -4 }, { 7024, 10, -4 }, { 61679, 10, -4 }, { -34841, 10, -4 }, { -3281, 10, -3 }, { -49038, 10, -4 }, { -49126, 10, -4 }, { -62795, 10, -4 }, { -11349, 10, -4 }, { -25436, 10, -4 }, { -10322, 10, -4 }, { 1083, 10, -4 }, { 10454, 10, -4 }, { -17777, 10, -4 }, { 33347, 10, -4 }, { 40652, 10, -4 }, { 47235, 10, -4 }, { -5515, 10, -4 }, { 42322, 10, -4 }, { 51569, 10, -4 }, { 59147, 10, -4 }, { 30861, 10, -4 }, { 49921, 10, -4 }, { 2908, 10, -3 }, { 38477, 10, -4 }, { -36553, 10, -4 }, { -51597, 10, -4 }, { -44129, 10, -4 }, { -67493, 10, -4 }, { -69384, 10, -4 }, { -25445, 10, -4 }, { -56775, 10, -4 }, { -13561, 10, -4 }, { -70121, 10, -4 }, { -10959, 10, -4 }, { 29091, 10, -4 }, { 40549, 10, -4 }, { 2554, 10, -3 }, { 48356, 10, -4 }, { 33748, 10, -4 }, { -7914, 10, -4 }, { 66051, 10, -4 }, { 6979, 10, -3 }, { 2343, 10, -3 }, { 5723, 10, -3 }, { 20254, 10, -4 }, { 36892, 10, -4 } }, y { { 7264, 10, -4 }, { -27491, 10, -4 }, { -16782, 10, -4 }, { 21724, 10, -4 }, { 1516, 10, -4 }, { 3667, 10, -4 }, { 15396, 10, -4 }, { 20689, 10, -4 }, { 24952, 10, -4 }, { -5369, 10, -4 }, { -15815, 10, -4 }, { -3056, 10, -4 }, { -13693, 10, -4 }, { 1313, 10, -4 }, { 7919, 10, -4 }, { 9714, 10, -4 }, { -17218, 10, -4 }, { -1852, 10, -4 }, { 10923, 10, -4 }, { 18896, 10, -4 }, { -18359, 10, -4 }, { 28782, 10, -4 }, { 20965, 10, -4 }, { 8388, 10, -4 }, { 22856, 10, -4 }, { -4899, 10, -4 }, { -13334, 10, -4 }, { 7774, 10, -4 }, { -10577, 10, -4 }, { -27218, 10, -4 }, { -24451, 10, -4 }, { -32624, 10, -4 }, { -4348, 10, -4 }, { -19647, 10, -4 }, { 3481, 10, -4 }, { 7191, 10, -4 }, { 3469, 10, -4 }, { -27631, 10, -4 }, { -11225, 10, -4 }, { -8337, 10, -4 }, { 25689, 10, -4 }, { -19346, 10, -4 }, { 38016, 10, -4 }, { 31886, 10, -4 }, { 15819, 10, -4 }, { 27404, 10, -4 }, { 18443, 10, -4 }, { 27851, 10, -4 }, { 15496, 10, -4 }, { -8744, 10, -4 }, { -4375, 10, -4 }, { -3359, 10, -3 }, { -28882, 10, -4 }, { -43375, 10, -4 } }, z { { -375, 10, -3 }, { -9588, 10, -4 }, { -6523, 10, -4 }, { 9145, 10, -4 }, { -11834, 10, -4 }, { -21228, 10, -4 }, { 7858, 10, -4 }, { -8475, 10, -4 }, { 8527, 10, -4 }, { -617, 10, -3 }, { -153, 10, -3 }, { -9897, 10, -4 }, { 3653, 10, -4 }, { 645, 10, -3 }, { 6293, 10, -4 }, { -359, 10, -3 }, { 9744, 10, -4 }, { -22281, 10, -4 }, { -959, 10, -3 }, { -3096, 10, -4 }, { 18917, 10, -4 }, { -2215, 10, -4 }, { 8695, 10, -4 }, { 357, 10, -3 }, { 13214, 10, -4 }, { 4915, 10, -4 }, { -1281, 10, -4 }, { -3288, 10, -4 }, { 10825, 10, -4 }, { -1861, 10, -4 }, { 10321, 10, -4 }, { 407, 10, -3 }, { -20139, 10, -4 }, { 12473, 10, -4 }, { 15975, 10, -4 }, { -3565, 10, -4 }, { 1381, 10, -3 }, { -13919, 10, -4 }, { -14292, 10, -4 }, { -30305, 10, -4 }, { 9038, 10, -4 }, { 27037, 10, -4 }, { 1889, 10, -4 }, { -9882, 10, -4 }, { -17085, 10, -4 }, { 13125, 10, -4 }, { 16832, 10, -4 }, { 22539, 10, -4 }, { -6383, 10, -4 }, { -11165, 10, -4 }, { 15754, 10, -4 }, { -6726, 10, -4 }, { 14859, 10, -4 }, { 3793, 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 "0394BC9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71446, 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 { 102216, 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 { "11112241 14 17984970755396562352", "11135609 12 18189882129619485362", "11135609 187 18189906494916681964", "11578080 2 12108943058105693438", "12107183 9 18341336574663463369", "12128747 34 18409444787163750221", "12422481 6 17632301120750038005", "12467345 10 18411139121290991513", "12596602 18 17202202009344328778", "12778500 126 18272939293024935720", "12788726 201 18059016077209974800", "13402501 40 18040997371439157650", "13533116 47 18411983563685881072", "1361 2 18337947990942471418", "13617811 41 16226036817403714167", "14617045 38 18113902662908403410", "15183329 4 18334572452022321513", "15264996 163 16959845109698509458", "15361156 5 18041005088904161710", "15799311 1 18115324361170071028", "15840311 113 18262806156015676801", "16067690 210 16486989413412889722", "1813 80 16660357104055578157", "20554085 129 15410902838433448015", "21033648 29 14620527722200332371", "21703447 108 16838798143608446543", "23559900 14 18261389013416578305", "3117164 225 18342458123520495473", "345986 75 18060131008186762936", "3633792 109 18115290268806489039", "3737641 26 18336261254754191110", "404807 14 17764598616143588451", "46194498 28 17385443263050170316", "463206 1 18194399116011128938", "6086070 43 17131537415219712273", "7226269 152 18201159850286960705", "7237137 82 12107797332260651025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60518, 10, -2 }, { 1486, 10, -2 }, { 347, 10, -2 }, { 147, 10, -2 }, { 328, 10, -2 }, { 63, 10, -2 }, { -33, 10, -2 }, { 339, 10, -2 }, { 123, 10, -2 }, { -247, 10, -2 }, { 74, 10, -2 }, { 7, 10, -1 }, { 3, 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 { 1335804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3209, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 47, 21, 62, 51, 55, 53, 34, 28, 60, 38, 49, 46, 42, 57, 3, 29, 18, 40, 11, 30, 14, 23, 50, 25, 45, 59, 12, 56, 5, 17, 9, 26, 7, 24, 41, 22, 8, 20, 13, 10, 61, 52, 15, 35, 6, 63, 39, 16, 36, 33, 44, 54, 19, 32, 48, 43, 58, 2, 31, 27, 37 } } } } }, 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 0.03", "11 0.48", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 -0.2", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 -0.18", "22 0.37", "23 0.18", "24 -0.18", "25 0.47", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "42 0.18", "45 0.4", "48 0.15", "49 0.15", "5 0.05", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "20", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 18 cation", "3 5 7 16 cation", "3 7 9 25 cation", "5 1 11 12 13 14 rings", "5 10 24 26 27 28 rings", "5 5 6 16 18 19 rings", "6 26 27 29 30 31 32 rings", "6 7 9 16 19 20 25 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }