PC-Compounds ::= { { id { id cid 2164 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 12, 16, 11, 16, 33, 12, 16, 34, 7, 9, 11, 12, 8, 17, 18, 10, 19, 20, 13, 21, 22, 14, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { double, 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, single, single, single, single, single } }, 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 }, conformers { { x { { 325, 10, -3 }, { 855, 10, -4 }, { 36986, 10, -4 }, { 20547, 10, -4 }, { 19347, 10, -4 }, { 3627, 10, -4 }, { -11643, 10, -4 }, { -1845, 10, -3 }, { 10035, 10, -4 }, { -33828, 10, -4 }, { 8745, 10, -4 }, { 7435, 10, -4 }, { 579, 10, -3 }, { -38763, 10, -4 }, { -40387, 10, -4 }, { 26453, 10, -4 }, { -15433, 10, -4 }, { -14532, 10, -4 }, { -15362, 10, -4 }, { -15376, 10, -4 }, { 7245, 10, -4 }, { 20988, 10, -4 }, { -36972, 10, -4 }, { -4983, 10, -4 }, { 9422, 10, -4 }, { 10273, 10, -4 }, { -36492, 10, -4 }, { -3439, 10, -3 }, { -4966, 10, -3 }, { -37831, 10, -4 }, { -51294, 10, -4 }, { -37063, 10, -4 }, { 24931, 10, -4 }, { 22846, 10, -4 } }, y { { -13519, 10, -4 }, { 1387, 10, -3 }, { -13547, 10, -4 }, { -1278, 10, -3 }, { 897, 10, -4 }, { 4975, 10, -4 }, { 568, 10, -3 }, { -6247, 10, -4 }, { 16524, 10, -4 }, { -566, 10, -3 }, { -8018, 10, -4 }, { 693, 10, -3 }, { 29916, 10, -4 }, { 7316, 10, -4 }, { -17647, 10, -4 }, { -869, 10, -3 }, { 14865, 10, -4 }, { 5907, 10, -4 }, { -15657, 10, -4 }, { -6922, 10, -4 }, { 15929, 10, -4 }, { 15871, 10, -4 }, { -5692, 10, -4 }, { 31652, 10, -4 }, { 31733, 10, -4 }, { 37807, 10, -4 }, { 16056, 10, -4 }, { 8802, 10, -4 }, { 7138, 10, -4 }, { -18003, 10, -4 }, { -17178, 10, -4 }, { -27014, 10, -4 }, { -20627, 10, -4 }, { 3132, 10, -4 } }, z { { -20729, 10, -4 }, { 17339, 10, -4 }, { 10378, 10, -4 }, { -5677, 10, -4 }, { 13342, 10, -4 }, { -5049, 10, -4 }, { -6517, 10, -4 }, { 241, 10, -4 }, { -12953, 10, -4 }, { -319, 10, -4 }, { -11187, 10, -4 }, { 9593, 10, -4 }, { -736, 10, -3 }, { 6129, 10, -4 }, { 655, 10, -3 }, { 6219, 10, -4 }, { -1998, 10, -4 }, { -17104, 10, -4 }, { -4436, 10, -4 }, { 10749, 10, -4 }, { -23551, 10, -4 }, { -12633, 10, -4 }, { -10833, 10, -4 }, { -7737, 10, -4 }, { 2786, 10, -4 }, { -13525, 10, -4 }, { -47, 10, -4 }, { 16061, 10, -4 }, { 729, 10, -3 }, { 17194, 10, -4 }, { 5679, 10, -4 }, { 1956, 10, -4 }, { -10418, 10, -4 }, { 22617, 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 "0000087400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 400512, 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 { 40636, 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 { "10219947 1 17346593067105890707", "10610426 29 17023171700547616614", "11067466 332 17915757563700933305", "11471102 22 17703788111144748819", "11578080 2 16444162310202923052", "12592029 89 18045227287002353484", "12932764 1 17203062884421015639", "14817 1 17611432304234572820", "15163728 17 11958890566768022258", "16945 1 17631999893360767958", "17041 49 18334585611817999065", "17844478 74 18268691841315705626", "18186145 218 12973893602020848271", "20233049 118 17845666952651862041", "20511035 2 18056474178109313127", "20559304 39 17845669143575377665", "20645477 70 17751070522018577851", "21524375 3 17690014743911708245", "230 275 16200163118167915011", "23419403 2 18196624398391033384", "2748010 2 17128443209083630622", "430814 3 17688026835293702069", "568465 68 18060133224147358867", "7364860 26 18116997886687470245", "74978 22 18113901589530212359", "81228 2 17909569263004280009", "81539 233 17535190265135889165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3017, 10, -1 }, { 557, 10, -2 }, { 221, 10, -2 }, { 152, 10, -2 }, { 55, 10, -1 }, { 139, 10, -2 }, { 12, 10, -2 }, { -328, 10, -2 }, { -179, 10, -2 }, { -75, 10, -2 }, { 27, 10, -2 }, { -68, 10, -2 }, { -7, 10, -2 }, { -34, 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 { 610169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1744, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "11 0.57", "12 0.57", "16 0.69", "2 -0.57", "3 -0.57", "33 0.37", "34 0.37", "4 -0.49", "5 -0.49", "6 0.12" } }, { 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 { 46, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 10 14 15 hydrophobe", "6 4 5 6 11 12 16 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }