PC-Compound ::= { id { id cid 6087 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 11, 14, 17, 37, 17, 18, 20, 25, 21, 26, 10, 12, 14, 13, 18, 36, 13, 27, 12, 15, 16, 17, 28, 14, 29, 30, 31, 32, 33, 34, 35, 19, 20, 21, 22, 23, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 17, bottom 11, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 10, bottom 14, below 29, parity clockwise, 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 }, conformers { { x { { -15677, 10, -4 }, { -17272, 10, -4 }, { -5645, 10, -3 }, { -51925, 10, -4 }, { 19625, 10, -4 }, { 22372, 10, -4 }, { 34902, 10, -4 }, { -26222, 10, -4 }, { 5486, 10, -4 }, { -17259, 10, -4 }, { -32962, 10, -4 }, { -34434, 10, -4 }, { -6479, 10, -4 }, { -17102, 10, -4 }, { -42671, 10, -4 }, { -34014, 10, -4 }, { -4832, 10, -3 }, { 17535, 10, -4 }, { 28575, 10, -4 }, { 30397, 10, -4 }, { 36709, 10, -4 }, { 40756, 10, -4 }, { 47066, 10, -4 }, { 4909, 10, -3 }, { 26395, 10, -4 }, { 41878, 10, -4 }, { -20791, 10, -4 }, { -30689, 10, -4 }, { -3956, 10, -4 }, { -42487, 10, -4 }, { -40327, 10, -4 }, { -52987, 10, -4 }, { -32034, 10, -4 }, { -26925, 10, -4 }, { -4405, 10, -3 }, { 4953, 10, -4 }, { -6562, 10, -3 }, { 42388, 10, -4 }, { 53595, 10, -4 }, { 57152, 10, -4 }, { 1839, 10, -3 }, { 35471, 10, -4 }, { 2812, 10, -3 }, { 38657, 10, -4 }, { 39647, 10, -4 }, { 52662, 10, -4 } }, y { { 15735, 10, -4 }, { -26673, 10, -4 }, { -358, 10, -4 }, { -14572, 10, -4 }, { -6125, 10, -4 }, { 2315, 10, -3 }, { -22189, 10, -4 }, { -7957, 10, -4 }, { -641, 10, -3 }, { -5, 10, -2 }, { 1437, 10, -3 }, { -656, 10, -4 }, { -10958, 10, -4 }, { -17566, 10, -4 }, { 19574, 10, -4 }, { 22915, 10, -4 }, { -61, 10, -2 }, { -4413, 10, -4 }, { 45, 10, -3 }, { 1406, 10, -3 }, { -8764, 10, -4 }, { 18633, 10, -4 }, { -419, 10, -3 }, { 9508, 10, -4 }, { 27535, 10, -4 }, { -28501, 10, -4 }, { -232, 10, -4 }, { -303, 10, -3 }, { -17382, 10, -4 }, { 13469, 10, -4 }, { 29902, 10, -4 }, { 19609, 10, -4 }, { 33489, 10, -4 }, { 19675, 10, -4 }, { 22332, 10, -4 }, { -4531, 10, -4 }, { -3793, 10, -4 }, { 29289, 10, -4 }, { -11238, 10, -4 }, { 13069, 10, -4 }, { 3372, 10, -3 }, { 33609, 10, -4 }, { 19084, 10, -4 }, { -38938, 10, -4 }, { -23703, 10, -4 }, { -28263, 10, -4 } }, z { { 4355, 10, -4 }, { -7486, 10, -4 }, { -13787, 10, -4 }, { 3449, 10, -4 }, { 20626, 10, -4 }, { 4677, 10, -4 }, { -483, 10, -3 }, { 3767, 10, -4 }, { 2271, 10, -4 }, { 12652, 10, -4 }, { -2455, 10, -4 }, { -5677, 10, -4 }, { 9491, 10, -4 }, { 48, 10, -3 }, { 8231, 10, -4 }, { -15099, 10, -4 }, { -4585, 10, -4 }, { 8644, 10, -4 }, { -26, 10, -4 }, { -1547, 10, -4 }, { -6335, 10, -4 }, { -9695, 10, -4 }, { -14483, 10, -4 }, { -16162, 10, -4 }, { 17635, 10, -4 }, { 5887, 10, -4 }, { 23, 10, -1 }, { -15727, 10, -4 }, { 18022, 10, -4 }, { 17329, 10, -4 }, { 11081, 10, -4 }, { 454, 10, -3 }, { -12978, 10, -4 }, { -22809, 10, -4 }, { -19446, 10, -4 }, { -7716, 10, -4 }, { -13227, 10, -4 }, { -11058, 10, -4 }, { -19561, 10, -4 }, { -22507, 10, -4 }, { 21786, 10, -4 }, { 16896, 10, -4 }, { 24362, 10, -4 }, { 6383, 10, -4 }, { 1546, 10, -3 }, { 4027, 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 "000017C700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001856, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17821726152098392749", "10670039 82 17894915118137544876", "10764073 3 17832098859887341136", "12363563 72 15051737473552019298", "12596602 18 15140968386769875205", "12670546 177 18342739637046196183", "12730499 353 18264218065730612554", "12788726 201 17701554912892854752", "13224815 77 17967250918338886953", "13533116 47 18411417319529460575", "13944108 23 16890877112864381213", "14341114 328 7853565820792909654", "15183329 4 18261959548756861902", "15210252 30 17749395918364713252", "15575132 122 18040995108244548781", "17349148 13 17203613653130156998", "1813 80 14189570862564865241", "18186145 218 18338791230751273457", "18608769 82 18044105767750974851", "20775438 99 17413273074663963823", "21864079 5 17385440986105605460", "221357 26 18413390942706224069", "22393880 68 18115015304266988717", "23557571 272 17824551995945425027", "23559900 14 18270397320836009944", "3004659 81 18337114450150096254", "4028521 119 18260268568196998189", "46194498 28 18340498871167167876", "474 4 17313393382588473356", "5281201 14 18341894077965005973", "7399639 24 17908985753010699770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49374, 10, -2 }, { 1189, 10, -2 }, { 296, 10, -2 }, { 15, 10, -1 }, { 351, 10, -2 }, { 4, 10, -2 }, { -14, 10, -2 }, { 8, 10, -2 }, { 457, 10, -2 }, { -125, 10, -2 }, { -32, 10, -2 }, { -68, 10, -2 }, { 51, 10, -2 }, { -2, 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 { 1041281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 11, 7, 8, 12, 6, 1, 14, 2, 9, 16, 15, 4, 10, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.54", "19 0.09", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.65", "36 0.37", "37 0.5", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.59", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "6 19 20 21 22 23 24 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }