PC-Compounds ::= { { id { id cid 19809682 }, 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 }, element { o, o, o, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 12, 18, 40, 18, 5, 6, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 19, 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 }, conformers { { x { { -9457, 10, -4 }, { 46251, 10, -4 }, { 54088, 10, -4 }, { -1787, 10, -3 }, { -3196, 10, -3 }, { -17464, 10, -4 }, { -32003, 10, -4 }, { -2527, 10, -3 }, { -46182, 10, -4 }, { -21031, 10, -4 }, { -46258, 10, -4 }, { 3711, 10, -4 }, { 13548, 10, -4 }, { 7198, 10, -4 }, { 26987, 10, -4 }, { 20637, 10, -4 }, { 30532, 10, -4 }, { 44543, 10, -4 }, { -14298, 10, -4 }, { -38592, 10, -4 }, { -36065, 10, -4 }, { -21078, 10, -4 }, { -7013, 10, -4 }, { -2575, 10, -3 }, { -27669, 10, -4 }, { -36015, 10, -4 }, { -23769, 10, -4 }, { -5063, 10, -3 }, { -52473, 10, -4 }, { -23771, 10, -4 }, { -10222, 10, -4 }, { -26016, 10, -4 }, { -40326, 10, -4 }, { -56491, 10, -4 }, { -42142, 10, -4 }, { 10832, 10, -4 }, { -362, 10, -4 }, { 34543, 10, -4 }, { 22955, 10, -4 }, { 55731, 10, -4 } }, y { { 185, 10, -4 }, { -10678, 10, -4 }, { -175, 10, -4 }, { 7431, 10, -4 }, { 1408, 10, -4 }, { 22236, 10, -4 }, { -13592, 10, -4 }, { 31861, 10, -4 }, { -19304, 10, -4 }, { 31363, 10, -4 }, { -34232, 10, -4 }, { -906, 10, -4 }, { 4216, 10, -4 }, { -7147, 10, -4 }, { 3092, 10, -4 }, { -8272, 10, -4 }, { -3153, 10, -4 }, { -433, 10, -3 }, { 6425, 10, -4 }, { 6619, 10, -4 }, { 2805, 10, -4 }, { 2326, 10, -3 }, { 2558, 10, -3 }, { -18998, 10, -4 }, { -15235, 10, -4 }, { 29853, 10, -4 }, { 42057, 10, -4 }, { -17535, 10, -4 }, { -14178, 10, -4 }, { 21856, 10, -4 }, { 32761, 10, -4 }, { 39327, 10, -4 }, { -3969, 10, -3 }, { -38103, 10, -4 }, { -36331, 10, -4 }, { 9091, 10, -4 }, { -11376, 10, -4 }, { 7147, 10, -4 }, { -1325, 10, -3 }, { -11426, 10, -4 } }, z { { 10677, 10, -4 }, { -15571, 10, -4 }, { 3001, 10, -4 }, { 1672, 10, -4 }, { 2288, 10, -4 }, { 5713, 10, -4 }, { -908, 10, -4 }, { -3251, 10, -4 }, { -501, 10, -4 }, { -17843, 10, -4 }, { -3383, 10, -4 }, { 7177, 10, -4 }, { 15587, 10, -4 }, { -4767, 10, -4 }, { 12023, 10, -4 }, { -833, 10, -3 }, { 65, 10, -4 }, { -365, 10, -3 }, { -8639, 10, -4 }, { -4707, 10, -4 }, { 12368, 10, -4 }, { 16031, 10, -4 }, { 6037, 10, -4 }, { 6294, 10, -4 }, { -10847, 10, -4 }, { -2511, 10, -4 }, { 5, 10, -2 }, { 936, 10, -3 }, { -7869, 10, -4 }, { -22509, 10, -4 }, { -18857, 10, -4 }, { -23463, 10, -4 }, { 4024, 10, -4 }, { -306, 10, -3 }, { -13307, 10, -4 }, { 24909, 10, -4 }, { -11323, 10, -4 }, { 18701, 10, -4 }, { -17704, 10, -4 }, { -17982, 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 "012E459200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 412654, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "11045515 52 18114178696477990021", "11056379 131 18410581651831799935", "11796584 16 18124877851034184762", "12788726 201 18114172005013752001", "13583140 156 18055323926223056546", "14178000 29 18196932395486680735", "15842332 3 17459736034839965913", "15961568 22 18116991290124859500", "17357779 13 18198883947016154813", "17539 30 18409439285674517749", "1813 80 18265050417934774155", "200 152 17095238137886264307", "20645477 56 18265340495235457385", "20645477 70 16844446025634114718", "20871999 31 18410852123387264541", "21065201 7 18339920420666180042", "21426921 1 18409729526141454521", "21713013 43 18272657813831969550", "22094290 60 18410015420428243488", "22182313 1 17845068775677366352", "23402539 116 18260547835702982427", "23557571 272 18343582906604056741", "3057174 1 17470705738508547957", "3268164 11 18333729087484992077", "4921388 177 18270681952845869733", "5104073 3 17417817193287650442", "59755656 520 17842570539467716945", "6049 1 18131060532927119800", "621550 5 18131353059208020201", "7471813 234 17968379051623449316", "7615 1 17386832929250649528", "81228 2 18335422344741324665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 993, 10, -2 }, { 325, 10, -2 }, { 129, 10, -2 }, { 562, 10, -2 }, { 154, 10, -2 }, { -13, 10, -2 }, { -691, 10, -2 }, { -192, 10, -2 }, { -686, 10, -2 }, { -133, 10, -2 }, { 65, 10, -2 }, { 48, 10, -2 }, { 88, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 705364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2089, 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 { 1, 124, 86, 120, 83, 19, 98, 111, 77, 116, 90, 126, 63, 65, 113, 7, 115, 35, 36, 3, 81, 100, 72, 131, 41, 97, 114, 102, 133, 95, 80, 8, 119, 62, 15, 17, 118, 23, 130, 75, 134, 67, 99, 92, 138, 108, 93, 16, 112, 26, 103, 59, 125, 96, 109, 60, 54, 18, 89, 128, 84, 44, 12, 22, 61, 32, 33, 55, 117, 10, 107, 101, 106, 58, 71, 31, 42, 6, 39, 105, 136, 24, 29, 64, 45, 122, 132, 5, 127, 48, 137, 43, 69, 52, 4, 135, 11, 91, 79, 57, 50, 123, 9, 82, 47, 87, 21, 121, 30, 104, 40, 37, 49, 68, 76, 13, 110, 85, 94, 129, 25, 28, 34, 2, 53, 38, 73, 88, 46, 66, 14, 56, 74, 20, 51, 78, 27, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.65", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.28", "40 0.5" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }