PC-Compounds ::= { { id { id cid 56616867 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 8, value 14 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 23, 8, 6, 16, 17, 6, 7, 11, 12, 8, 13, 14, 15, 10, 18, 19, 20, 21, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 8, below 13, 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 }, conformers { { x { { 2387, 10, -3 }, { -15703, 10, -4 }, { -2559, 10, -3 }, { -2255, 10, -3 }, { -1387, 10, -4 }, { -16554, 10, -4 }, { 5932, 10, -4 }, { -19778, 10, -4 }, { 2839, 10, -3 }, { 43371, 10, -4 }, { 2903, 10, -4 }, { 442, 10, -4 }, { -2113, 10, -3 }, { 4079, 10, -4 }, { 2264, 10, -4 }, { -20566, 10, -4 }, { -32697, 10, -4 }, { 253, 10, -2 }, { 2327, 10, -3 }, { 4681, 10, -3 }, { 48909, 10, -4 }, { 45991, 10, -4 }, { -1791, 10, -3 } }, y { { -11108, 10, -4 }, { 1891, 10, -3 }, { 7795, 10, -4 }, { -16147, 10, -4 }, { -7098, 10, -4 }, { -4932, 10, -4 }, { -8922, 10, -4 }, { 7602, 10, -4 }, { 6249, 10, -4 }, { 7651, 10, -4 }, { 1436, 10, -4 }, { -15914, 10, -4 }, { -4152, 10, -4 }, { -524, 10, -4 }, { -17928, 10, -4 }, { -24854, 10, -4 }, { -15161, 10, -4 }, { 11956, 10, -4 }, { 10353, 10, -4 }, { 227, 10, -3 }, { 3924, 10, -4 }, { 18205, 10, -4 }, { 2697, 10, -3 } }, z { { -3216, 10, -4 }, { 5554, 10, -4 }, { -1155, 10, -3 }, { -131, 10, -4 }, { 819, 10, -3 }, { 7168, 10, -4 }, { -5141, 10, -4 }, { -771, 10, -4 }, { -101, 10, -3 }, { 908, 10, -4 }, { 13582, 10, -4 }, { 14487, 10, -4 }, { 17085, 10, -4 }, { -11913, 10, -4 }, { -10174, 10, -4 }, { 4787, 10, -4 }, { -154, 10, -4 }, { -9825, 10, -4 }, { 7739, 10, -4 }, { 9808, 10, -4 }, { -7776, 10, -4 }, { 2212, 10, -4 }, { 416, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "035FE7A300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7728, 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 { 3558, 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 { "10149128 76 18341616954138273790", "12162725 195 18341047411446995890", "12897270 3 18201718453052469862", "12932764 1 18262253131067168082", "14325111 11 18411140238494041674", "14390081 3 18410015403459409706", "14577589 140 9439413423081552464", "15310529 11 18060138712904618646", "15775835 57 17603580799048296472", "17834069 15 17749102258559592326", "19973954 147 18339652156860938088", "20653085 51 17984714311304310971", "20871999 31 18200009838486109047", "23402539 116 18188202238322645383", "23557571 272 18270693059388470222", "305870 269 17822004273117030546", "3248919 1 17988924410236790250", "6333449 129 18410856572540626174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19293, 10, -2 }, { 598, 10, -2 }, { 161, 10, -2 }, { 89, 10, -2 }, { 563, 10, -2 }, { 16, 10, -2 }, { -4, 10, -2 }, { 175, 10, -2 }, { -38, 10, -2 }, { -54, 10, -2 }, { 4, 10, -2 }, { -34, 10, -2 }, { 1, 10, -2 }, { 31, 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 { 341475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 14, 108, 113, 70, 103, 120, 59, 20, 98, 46, 116, 45, 69, 96, 99, 101, 127, 36, 19, 86, 15, 126, 102, 17, 28, 109, 87, 8, 65, 118, 100, 124, 22, 38, 117, 24, 97, 106, 107, 74, 3, 125, 34, 6, 16, 72, 9, 25, 81, 110, 60, 73, 82, 43, 122, 61, 50, 29, 121, 71, 119, 23, 49, 84, 93, 47, 7, 91, 12, 115, 79, 92, 55, 56, 11, 123, 35, 27, 33, 88, 41, 90, 10, 13, 57, 111, 5, 21, 18, 114, 52, 54, 105, 62, 44, 94, 32, 37, 112, 80, 75, 78, 26, 2, 58, 68, 77, 64, 42, 66, 53, 30, 89, 48, 95, 85, 39, 1, 51, 31, 83, 40, 67, 63, 76, 104 } } } } }, 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 -0.46", "16 0.36", "17 0.36", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.66", "9 0.23" } }, { 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 { 5, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 8 anion", "4 1 5 7 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }