PC-Compounds ::= { { id { id cid 25714087 }, 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 { 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, 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 }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 16, 20, 18, 26, 22, 9, 9, 12, 22, 38, 8, 28, 56, 27, 32, 11, 13, 17, 14, 19, 13, 15, 35, 15, 36, 37, 18, 24, 39, 40, 41, 23, 42, 43, 44, 22, 45, 46, 23, 25, 27, 47, 25, 48, 49, 29, 50, 51, 52, 30, 31, 53, 54, 55, 33, 57, 34, 58, 33, 34, 59, 60 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 27, rtop 52, rbottom 21, parity opposite, type planar } }, 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 { { 17814, 10, -4 }, { 4322, 10, -4 }, { 40541, 10, -4 }, { -64851, 10, -4 }, { -83251, 10, -4 }, { 41392, 10, -4 }, { -40148, 10, -4 }, { -46115, 10, -4 }, { -70736, 10, -4 }, { 69409, 10, -4 }, { 77327, 10, -4 }, { 5349, 10, -3 }, { 5749, 10, -3 }, { 73325, 10, -4 }, { 61406, 10, -4 }, { 4285, 10, -4 }, { 73491, 10, -4 }, { -2484, 10, -4 }, { 90127, 10, -4 }, { 22837, 10, -4 }, { -23424, 10, -4 }, { 35949, 10, -4 }, { -16338, 10, -4 }, { -28, 10, -2 }, { -16655, 10, -4 }, { 834, 10, -4 }, { -37869, 10, -4 }, { -47794, 10, -4 }, { 12993, 10, -4 }, { -41465, 10, -4 }, { -61723, 10, -4 }, { -62993, 10, -4 }, { -49065, 10, -4 }, { -69322, 10, -4 }, { 51289, 10, -4 }, { 79382, 10, -4 }, { 58969, 10, -4 }, { 36198, 10, -4 }, { 74275, 10, -4 }, { 83092, 10, -4 }, { 66199, 10, -4 }, { 97104, 10, -4 }, { 88281, 10, -4 }, { 95109, 10, -4 }, { 15847, 10, -4 }, { 2458, 10, -3 }, { -21643, 10, -4 }, { 2346, 10, -4 }, { -22075, 10, -4 }, { -2641, 10, -4 }, { -7203, 10, -4 }, { -41876, 10, -4 }, { 16684, 10, -4 }, { 2116, 10, -3 }, { 10639, 10, -4 }, { -301, 10, -2 }, { -30618, 10, -4 }, { -66985, 10, -4 }, { -43794, 10, -4 }, { -8015, 10, -3 } }, y { { 24793, 10, -4 }, { 29729, 10, -4 }, { 17185, 10, -4 }, { -48193, 10, -4 }, { -36305, 10, -4 }, { -267, 10, -3 }, { 9349, 10, -4 }, { 21322, 10, -4 }, { -37207, 10, -4 }, { -26797, 10, -4 }, { -20489, 10, -4 }, { -8664, 10, -4 }, { -20884, 10, -4 }, { -8269, 10, -4 }, { -2357, 10, -4 }, { 2639, 10, -3 }, { -39882, 10, -4 }, { 28868, 10, -4 }, { -26625, 10, -4 }, { 12339, 10, -4 }, { 29622, 10, -4 }, { 9358, 10, -4 }, { 30485, 10, -4 }, { 25528, 10, -4 }, { 27144, 10, -4 }, { 20386, 10, -4 }, { 31306, 10, -4 }, { -2294, 10, -4 }, { 17723, 10, -4 }, { -14616, 10, -4 }, { -1542, 10, -4 }, { -25434, 10, -4 }, { -26186, 10, -4 }, { -13113, 10, -4 }, { -25773, 10, -4 }, { -3229, 10, -4 }, { 7097, 10, -4 }, { -7907, 10, -4 }, { -47559, 10, -4 }, { -38943, 10, -4 }, { -43462, 10, -4 }, { -27783, 10, -4 }, { -36393, 10, -4 }, { -20414, 10, -4 }, { 415, 10, -3 }, { 13066, 10, -4 }, { 325, 10, -2 }, { 2368, 10, -3 }, { 26467, 10, -4 }, { 10932, 10, -4 }, { 24628, 10, -4 }, { 41478, 10, -4 }, { 27022, 10, -4 }, { 13622, 10, -4 }, { 10666, 10, -4 }, { 8119, 10, -4 }, { -15336, 10, -4 }, { 7883, 10, -4 }, { -3561, 10, -3 }, { -1215, 10, -3 } }, z { { 6724, 10, -4 }, { -17078, 10, -4 }, { -3672, 10, -4 }, { -4706, 10, -4 }, { -3281, 10, -4 }, { 8906, 10, -4 }, { 3666, 10, -4 }, { 5259, 10, -4 }, { -3245, 10, -4 }, { 5881, 10, -4 }, { -3716, 10, -4 }, { 4665, 10, -4 }, { 10071, 10, -4 }, { -9122, 10, -4 }, { -4932, 10, -4 }, { 6635, 10, -4 }, { 11811, 10, -4 }, { -5307, 10, -4 }, { -8358, 10, -4 }, { 11533, 10, -4 }, { 6719, 10, -4 }, { 4592, 10, -4 }, { -5265, 10, -4 }, { 18618, 10, -4 }, { 18661, 10, -4 }, { -27275, 10, -4 }, { 6763, 10, -4 }, { 194, 10, -3 }, { -35891, 10, -4 }, { 301, 10, -4 }, { 1862, 10, -4 }, { -1493, 10, -4 }, { -1416, 10, -4 }, { 146, 10, -4 }, { 17551, 10, -4 }, { -16609, 10, -4 }, { -9572, 10, -4 }, { 15919, 10, -4 }, { 4045, 10, -4 }, { 16988, 10, -4 }, { 19163, 10, -4 }, { -1, 10, -4 }, { -12945, 10, -4 }, { -15885, 10, -4 }, { 9411, 10, -4 }, { 22321, 10, -4 }, { -14542, 10, -4 }, { 28008, 10, -4 }, { 28058, 10, -4 }, { -22922, 10, -4 }, { -33391, 10, -4 }, { 8129, 10, -4 }, { -40337, 10, -4 }, { -29855, 10, -4 }, { -43906, 10, -4 }, { 3616, 10, -4 }, { 342, 10, -4 }, { 311, 10, -3 }, { -2665, 10, -4 }, { 137, 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 "01885DA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 131695, 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 { 60996, 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 { "10280341 67 7925632155216262534", "11135609 201 9439407952280363061", "11463208 1 17843977940316844390", "11497681 19 18408605872972181620", "117089 54 18411703209500858755", "11761917 116 18411704296760392478", "11963148 33 18191585247219116850", "12522641 68 16959554842560416764", "13347071 3 18412827992869529298", "13383668 262 18199489791013833476", "1361 4 18411981394806420720", "13782708 43 18410290273167270816", "13947930 73 17560792230686102980", "14068700 675 18410859862501769552", "14178184 131 18060131042246308047", "14664723 55 10737548506733076047", "14856354 85 18057041303209354896", "15152005 1 18270398412138414527", "15467298 65 18118960287605982738", "15510800 12 18060142029009664341", "15803439 3 15213298642669489681", "16994733 274 9367342622188183228", "19301676 85 18193552492601853107", "19438510 23 10592047963954981653", "19841028 212 18412260666100743002", "20775438 99 17823702069431231712", "208703 8 18412256268307757387", "21424621 283 10159692495628028060", "21585483 132 18188481381612331986", "21796203 349 16343699963318056736", "23523788 1 17131567079877870439", "23569943 247 18270966877626214651", "24983565 74 18047181961290401306", "25025965 108 17461149960514497562", "393628 194 9223224148658129107", "406291 66 18413107290450308011", "44280117 145 18337393738967555524", "45377200 153 18199478667249619174", "474113 269 18130212875025869743", "6691757 9 18056767529605099633", "96874 4 18407760335091398070", "9896288 288 17630613310256263113", "999808 66 17488738966217997260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65043, 10, -2 }, { 2606, 10, -2 }, { 619, 10, -2 }, { 184, 10, -2 }, { 2004, 10, -2 }, { 396, 10, -2 }, { 166, 10, -2 }, { 4305, 10, -2 }, { 53, 10, -2 }, { -823, 10, -2 }, { -2, 10, -2 }, { 122, 10, -2 }, { -186, 10, -2 }, { -285, 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 { 1387206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3613, 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 { 1, 98, 101, 89, 20, 92, 128, 47, 10, 123, 63, 57, 40, 15, 50, 58, 75, 67, 109, 45, 76, 78, 14, 70, 117, 55, 38, 49, 11, 90, 119, 46, 87, 111, 113, 130, 21, 97, 62, 99, 52, 16, 36, 2, 114, 4, 22, 83, 112, 25, 129, 66, 94, 26, 41, 56, 71, 121, 6, 53, 44, 64, 116, 79, 17, 60, 115, 37, 32, 100, 73, 91, 59, 9, 85, 96, 5, 23, 86, 126, 131, 125, 39, 13, 72, 34, 105, 81, 51, 95, 110, 31, 127, 48, 35, 42, 108, 134, 61, 12, 118, 29, 54, 24, 18, 30, 43, 106, 7, 68, 8, 77, 102, 107, 88, 3, 132, 33, 28, 65, 120, 80, 19, 104, 69, 74, 27, 103, 124, 84, 122, 93, 133, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "10 -0.14", "11 -0.14", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.14", "18 0.08", "19 0.14", "2 -0.36", "20 0.34", "21 0.09", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.3", "28 0.1", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.13", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.52", "47 0.15", "48 0.15", "49 0.15", "5 -0.52", "52 0.06", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "7 -0.46", "8 -0.49", "9 0.91" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 10 11 12 13 14 15 rings", "6 16 18 21 23 24 25 rings", "6 28 30 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }