PC-Compounds ::= { { id { id cid 70679360 }, 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 { p, f, f, o, o, 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, 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, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33 }, aid2 { 6, 7, 9, 27, 27, 27, 18, 20, 59, 60, 29, 32, 15, 20, 37, 18, 26, 41, 19, 29, 45, 30, 57, 58, 16, 18, 34, 17, 35, 36, 21, 22, 20, 28, 38, 24, 39, 25, 40, 24, 25, 27, 42, 43, 31, 32, 44, 46, 47, 48, 30, 33, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 11, top 16, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 13, top 28, bottom 20, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 31, bottom 32, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 14, top 33, bottom 29, below 49, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -49372, 10, -4 }, { -42806, 10, -4 }, { -46149, 10, -4 }, { 44367, 10, -4 }, { 13644, 10, -4 }, { -64564, 10, -4 }, { -48521, 10, -4 }, { -17358, 10, -4 }, { -4552, 10, -3 }, { 75775, 10, -4 }, { 19734, 10, -4 }, { 46966, 10, -4 }, { -902, 10, -4 }, { -3614, 10, -3 }, { 24744, 10, -4 }, { 17458, 10, -4 }, { 261, 10, -3 }, { 39616, 10, -4 }, { 10386, 10, -4 }, { 14526, 10, -4 }, { -6026, 10, -4 }, { -2474, 10, -4 }, { -24832, 10, -4 }, { -19747, 10, -4 }, { -16195, 10, -4 }, { 61346, 10, -4 }, { -39498, 10, -4 }, { 21933, 10, -4 }, { -14035, 10, -4 }, { -24019, 10, -4 }, { 67273, 10, -4 }, { 64384, 10, -4 }, { -26603, 10, -4 }, { 23477, 10, -4 }, { 19125, 10, -4 }, { 21764, 10, -4 }, { 20508, 10, -4 }, { 7211, 10, -4 }, { -2204, 10, -4 }, { 4161, 10, -4 }, { 42027, 10, -4 }, { -26366, 10, -4 }, { -20031, 10, -4 }, { 65488, 10, -4 }, { 932, 10, -4 }, { 25437, 10, -4 }, { 30434, 10, -4 }, { 18899, 10, -4 }, { -19992, 10, -4 }, { 63474, 10, -4 }, { 7818, 10, -3 }, { 64769, 10, -4 }, { 55773, 10, -4 }, { -30577, 10, -4 }, { -17319, 10, -4 }, { -33751, 10, -4 }, { -34402, 10, -4 }, { -43117, 10, -4 }, { -71889, 10, -4 }, { -52959, 10, -4 } }, y { { -27693, 10, -4 }, { -13693, 10, -4 }, { -37, 10, -2 }, { 878, 10, -4 }, { 19226, 10, -4 }, { -23056, 10, -4 }, { -27069, 10, -4 }, { 25279, 10, -4 }, { -40895, 10, -4 }, { -27148, 10, -4 }, { 9502, 10, -4 }, { -9214, 10, -4 }, { 37924, 10, -4 }, { 43324, 10, -4 }, { -2859, 10, -4 }, { -15082, 10, -4 }, { -14805, 10, -4 }, { -3542, 10, -4 }, { 31806, 10, -4 }, { 1966, 10, -3 }, { -8773, 10, -4 }, { -20577, 10, -4 }, { -14289, 10, -4 }, { -8515, 10, -4 }, { -20318, 10, -4 }, { -1061, 10, -3 }, { -13985, 10, -4 }, { 416, 10, -2 }, { 34107, 10, -4 }, { 41818, 10, -4 }, { -1043, 10, -3 }, { -23515, 10, -4 }, { 34645, 10, -4 }, { -2661, 10, -4 }, { -15781, 10, -4 }, { -24293, 10, -4 }, { 10924, 10, -4 }, { 28516, 10, -4 }, { -4252, 10, -4 }, { -25286, 10, -4 }, { -13218, 10, -4 }, { -3805, 10, -4 }, { -24864, 10, -4 }, { -2419, 10, -4 }, { 4474, 10, -3 }, { 45061, 10, -4 }, { 36927, 10, -4 }, { 50407, 10, -4 }, { 51789, 10, -4 }, { -1875, 10, -3 }, { -11334, 10, -4 }, { -1119, 10, -4 }, { -29932, 10, -4 }, { 2456, 10, -3 }, { 33568, 10, -4 }, { 40166, 10, -4 }, { 48992, 10, -4 }, { 4836, 10, -3 }, { -29325, 10, -4 }, { -34058, 10, -4 } }, z { { -1568, 10, -4 }, { 16912, 10, -4 }, { -2132, 10, -4 }, { -14644, 10, -4 }, { 13801, 10, -4 }, { 1479, 10, -4 }, { -17704, 10, -4 }, { -10549, 10, -4 }, { 4428, 10, -4 }, { -4314, 10, -4 }, { -6374, 10, -4 }, { 6112, 10, -4 }, { -153, 10, -4 }, { -1744, 10, -4 }, { -913, 10, -4 }, { -6619, 10, -4 }, { -393, 10, -3 }, { -4204, 10, -4 }, { -6656, 10, -4 }, { 1549, 10, -4 }, { -13072, 10, -4 }, { 7707, 10, -4 }, { 1056, 10, -4 }, { -1058, 10, -3 }, { 10201, 10, -4 }, { 5774, 10, -4 }, { 3739, 10, -4 }, { -8074, 10, -4 }, { -2666, 10, -4 }, { 5867, 10, -4 }, { 19735, 10, -4 }, { -1492, 10, -4 }, { 19026, 10, -4 }, { 998, 10, -3 }, { -17458, 10, -4 }, { -2471, 10, -4 }, { -16405, 10, -4 }, { -16624, 10, -4 }, { -22185, 10, -4 }, { 14911, 10, -4 }, { 14039, 10, -4 }, { -17797, 10, -4 }, { 19295, 10, -4 }, { -212, 10, -4 }, { 7157, 10, -4 }, { 1718, 10, -4 }, { -13157, 10, -4 }, { -13832, 10, -4 }, { 801, 10, -3 }, { 25774, 10, -4 }, { 19373, 10, -4 }, { 24928, 10, -4 }, { -4064, 10, -4 }, { 17379, 10, -4 }, { 24744, 10, -4 }, { 25222, 10, -4 }, { -10036, 10, -4 }, { 3719, 10, -4 }, { -327, 10, -4 }, { -22963, 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 "04367B4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 267147, 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 { 71088, 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 { "10411042 1 18410012164885529950", "10675989 125 17833000716746219052", "1100329 8 18410015408187621309", "12166972 35 18271809085308158338", "12645989 146 18340207487247893638", "12788726 201 18335998522919496444", "13165054 235 13614530670310219882", "14068700 675 18409728490911833493", "14866123 147 18337675187519717723", "15042514 8 18265616490297972668", "15927050 60 17905325130799062958", "21133410 90 17274813650285718913", "21236236 1 18340767023297575116", "23559900 14 17314508330123651927", "24893992 56 18261110791069696667", "3504750 166 18267291054860308706", "437815 12 18260829328081530550", "469060 322 18338245877278526464", "484985 159 18262512585814831797", "6086070 43 18189593065108540727" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60742, 10, -2 }, { 1429, 10, -2 }, { 631, 10, -2 }, { 138, 10, -2 }, { 1713, 10, -2 }, { 733, 10, -2 }, { 32, 10, -2 }, { -1673, 10, -2 }, { 234, 10, -2 }, { -677, 10, -2 }, { 18, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { -106, 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 { 1227037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3574, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 32, 7, 3, 42, 17, 30, 21, 20, 29, 38, 2, 34, 15, 40, 39, 35, 6, 22, 4, 28, 9, 33, 5, 12, 25, 43, 8, 36, 13, 10, 11, 31, 18, 27, 19, 14, 41, 23, 26, 37, 16, 24 } } } } }, 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 1.24", "10 -0.57", "11 -0.73", "12 -0.73", "13 -0.73", "14 -0.99", "15 0.36", "16 0.14", "17 -0.14", "18 0.57", "19 0.36", "2 -0.34", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.36", "27 0.82", "29 0.57", "3 -0.34", "30 0.33", "32 0.45", "37 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "45 0.37", "5 -0.57", "53 0.06", "57 0.36", "58 0.36", "59 0.5", "6 -0.77", "60 0.5", "7 -0.77", "8 -0.57", "9 -0.7" } }, { 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 { 14, 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 { "14", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 cation", "1 14 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 6 7 9 anion", "6 17 21 22 23 24 25 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }