PC-Compounds ::= { { id { id cid 231 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 20, 20, 21 }, aid2 { 22, 54, 22, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 11, 31, 32, 33, 34, 10, 13, 35, 36, 14, 37, 38, 12, 39, 16, 40, 41, 22, 42, 43, 17, 44, 17, 20, 45, 46, 19, 48, 47, 19, 21, 49, 50, 51, 21, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 5, lbottom 31, right 11, rtop 12, rbottom 39, parity any, type planar }, planar { left 14, ltop 10, lbottom 44, right 17, rtop 15, rbottom 47, parity any, type planar }, planar { left 16, ltop 12, lbottom 48, right 19, rtop 18, rbottom 51, parity any, type planar }, planar { left 20, ltop 15, lbottom 52, right 21, rtop 18, rbottom 53, parity any, 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 }, conformers { { x { { -2373, 10, -4 }, { -19493, 10, -4 }, { -35206, 10, -4 }, { -46156, 10, -4 }, { -28801, 10, -4 }, { -52396, 10, -4 }, { -17567, 10, -4 }, { -63484, 10, -4 }, { -326, 10, -4 }, { 11495, 10, -4 }, { -4883, 10, -4 }, { 6332, 10, -4 }, { -4513, 10, -4 }, { 24151, 10, -4 }, { 43091, 10, -4 }, { 16704, 10, -4 }, { 3038, 10, -3 }, { 40009, 10, -4 }, { 29677, 10, -4 }, { 41024, 10, -4 }, { 42078, 10, -4 }, { -9742, 10, -4 }, { -39424, 10, -4 }, { -27432, 10, -4 }, { -4191, 10, -3 }, { -53913, 10, -4 }, { -36437, 10, -4 }, { -25267, 10, -4 }, { -447, 10, -2 }, { -56497, 10, -4 }, { -2012, 10, -3 }, { -71503, 10, -4 }, { -67797, 10, -4 }, { -59652, 10, -4 }, { -8775, 10, -4 }, { 2433, 10, -4 }, { 8092, 10, -4 }, { 14145, 10, -4 }, { -2392, 10, -4 }, { 1068, 10, -3 }, { 2581, 10, -4 }, { 378, 10, -3 }, { -1254, 10, -3 }, { 28604, 10, -4 }, { 47212, 10, -4 }, { 50598, 10, -4 }, { 26155, 10, -4 }, { 13368, 10, -4 }, { 37136, 10, -4 }, { 4947, 10, -3 }, { 33059, 10, -4 }, { 3835, 10, -3 }, { 44908, 10, -4 }, { -583, 10, -3 } }, y { { -10502, 10, -4 }, { -24572, 10, -4 }, { 13751, 10, -4 }, { 3855, 10, -4 }, { 21011, 10, -4 }, { -2868, 10, -4 }, { 3016, 10, -3 }, { -12482, 10, -4 }, { -31436, 10, -4 }, { -37127, 10, -4 }, { 28555, 10, -4 }, { 37795, 10, -4 }, { -17533, 10, -4 }, { -29025, 10, -4 }, { -166, 10, -2 }, { 30713, 10, -4 }, { -24595, 10, -4 }, { 22734, 10, -4 }, { 30068, 10, -4 }, { -2692, 10, -4 }, { 8823, 10, -4 }, { -18033, 10, -4 }, { 21176, 10, -4 }, { 8371, 10, -4 }, { -3765, 10, -4 }, { 9145, 10, -4 }, { 26969, 10, -4 }, { 1357, 10, -3 }, { -8338, 10, -4 }, { 4737, 10, -4 }, { 38538, 10, -4 }, { -7248, 10, -4 }, { -1718, 10, -3 }, { -20406, 10, -4 }, { -38394, 10, -4 }, { -30837, 10, -4 }, { -39499, 10, -4 }, { -46789, 10, -4 }, { 20202, 10, -4 }, { 419, 10, -2 }, { 46322, 10, -4 }, { -1041, 10, -3 }, { -13595, 10, -4 }, { -26666, 10, -4 }, { -16242, 10, -4 }, { -2164, 10, -3 }, { -26876, 10, -4 }, { 25983, 10, -4 }, { 2247, 10, -3 }, { 28245, 10, -4 }, { 3476, 10, -3 }, { -2052, 10, -4 }, { 8166, 10, -4 }, { -10925, 10, -4 } }, z { { -11728, 10, -4 }, { -665, 10, -3 }, { -281, 10, -3 }, { 1287, 10, -4 }, { 9064, 10, -4 }, { -10951, 10, -4 }, { 5109, 10, -4 }, { -6977, 10, -4 }, { 15646, 10, -4 }, { 7729, 10, -4 }, { 9168, 10, -4 }, { 5416, 10, -4 }, { 10939, 10, -4 }, { 6886, 10, -4 }, { -3802, 10, -4 }, { -2797, 10, -4 }, { -4144, 10, -4 }, { -7482, 10, -4 }, { 563, 10, -4 }, { -9046, 10, -4 }, { -2234, 10, -4 }, { -3187, 10, -4 }, { -9706, 10, -4 }, { -8384, 10, -4 }, { 7933, 10, -4 }, { 6953, 10, -4 }, { 14212, 10, -4 }, { 16315, 10, -4 }, { -16521, 10, -4 }, { -17697, 10, -4 }, { -1331, 10, -4 }, { -1671, 10, -4 }, { -15871, 10, -4 }, { -467, 10, -4 }, { 14947, 10, -4 }, { 26245, 10, -4 }, { -2436, 10, -4 }, { 12219, 10, -4 }, { 15677, 10, -4 }, { 14608, 10, -4 }, { -37, 10, -3 }, { 11636, 10, -4 }, { 17275, 10, -4 }, { 16541, 10, -4 }, { 6358, 10, -4 }, { -10001, 10, -4 }, { -13898, 10, -4 }, { -12009, 10, -4 }, { -18065, 10, -4 }, { -6971, 10, -4 }, { 9772, 10, -4 }, { -19588, 10, -4 }, { 8268, 10, -4 }, { -20898, 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 "000000E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 39483, 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 { 30505, 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 { "11204353 107 18264203798572831363", "12038231 1 18410022009419986368", "12838863 1 18336251376350607146", "13122387 1 18049168774294866568", "14117953 113 16754372709720410389", "14931854 50 18410581673544163252", "152267 14 17110720068975059634", "15322534 239 18338518671751720070", "19930381 70 18264492793171204864", "3246872 21 17905049153617348530", "4283 87 18122065304046932192", "437795 70 17768839493122142702", "5047190 2 18270687467963588697", "5047190 48 13938771770506699363", "5312544 6 18336267859896615902", "6669772 16 18125993012968776217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 1062, 10, -2 }, { 604, 10, -2 }, { 116, 10, -2 }, { 1082, 10, -2 }, { 1, 10, 0 }, { -13, 10, -2 }, { -94, 10, -2 }, { 436, 10, -2 }, { -35, 10, -1 }, { -186, 10, -2 }, { 29, 10, -2 }, { -43, 10, -2 }, { -128, 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 { 826899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 71, 88, 50, 15, 92, 2, 14, 84, 90, 108, 74, 3, 72, 81, 10, 25, 65, 87, 58, 21, 83, 31, 80, 47, 55, 64, 26, 53, 51, 96, 30, 42, 107, 82, 39, 99, 22, 7, 46, 68, 73, 75, 44, 93, 100, 59, 105, 60, 6, 79, 17, 18, 23, 85, 110, 29, 16, 37, 36, 11, 49, 12, 34, 28, 8, 94, 66, 63, 33, 104, 57, 32, 69, 13, 101, 35, 95, 86, 56, 4, 109, 62, 78, 40, 67, 45, 98, 97, 19, 61, 103, 77, 27, 41, 102, 70, 89, 24, 106, 52, 48, 54, 9, 43, 5, 76, 20, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 0.14", "11 -0.29", "12 0.28", "13 0.06", "14 -0.29", "15 0.28", "16 -0.29", "17 -0.29", "18 0.28", "19 -0.29", "2 -0.57", "20 -0.29", "21 -0.29", "22 0.66", "31 0.15", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "5 0.14", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "7 -0.29" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 22 anion", "4 9 10 13 14 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }