PC-Compounds ::= { { id { id cid 6549 }, 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 }, element { o, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 2, 21, 3, 5, 6, 4, 12, 13, 7, 14, 15, 16, 17, 18, 11, 19, 8, 20, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 6, 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 }, conformers { { x { { 25076, 10, -4 }, { 1883, 10, -3 }, { 3689, 10, -4 }, { -4866, 10, -4 }, { 25075, 10, -4 }, { 21411, 10, -4 }, { -19254, 10, -4 }, { -29016, 10, -4 }, { -43257, 10, -4 }, { -26098, 10, -4 }, { 2841, 10, -3 }, { -94, 10, -4 }, { 2328, 10, -4 }, { -3903, 10, -4 }, { -1374, 10, -4 }, { 22879, 10, -4 }, { 3601, 10, -3 }, { 21479, 10, -4 }, { 17142, 10, -4 }, { -21827, 10, -4 }, { 21069, 10, -4 }, { -45922, 10, -4 }, { -50055, 10, -4 }, { -44864, 10, -4 }, { -31266, 10, -4 }, { -15505, 10, -4 }, { -29756, 10, -4 }, { 29549, 10, -4 }, { 33104, 10, -4 } }, y { { -9774, 10, -4 }, { -4122, 10, -4 }, { -715, 10, -3 }, { -1797, 10, -4 }, { -11429, 10, -4 }, { 108, 10, -2 }, { -5861, 10, -4 }, { 89, 10, -3 }, { -3726, 10, -4 }, { 14061, 10, -4 }, { 18107, 10, -4 }, { -315, 10, -3 }, { -18028, 10, -4 }, { 906, 10, -3 }, { -5931, 10, -4 }, { -22162, 10, -4 }, { -10598, 10, -4 }, { -7622, 10, -4 }, { 16101, 10, -4 }, { -15444, 10, -4 }, { -5717, 10, -4 }, { -5032, 10, -4 }, { 3604, 10, -4 }, { -13298, 10, -4 }, { 22142, 10, -4 }, { 16655, 10, -4 }, { 13876, 10, -4 }, { 2879, 10, -3 }, { 13791, 10, -4 } }, z { { -14002, 10, -4 }, { -2342, 10, -4 }, { -3439, 10, -4 }, { 8095, 10, -4 }, { 9608, 10, -4 }, { -2757, 10, -4 }, { 6467, 10, -4 }, { 107, 10, -4 }, { -1177, 10, -4 }, { -6568, 10, -4 }, { 6008, 10, -4 }, { -12958, 10, -4 }, { -4294, 10, -4 }, { 9086, 10, -4 }, { 17628, 10, -4 }, { 915, 10, -3 }, { 945, 10, -3 }, { 19218, 10, -4 }, { -11263, 10, -4 }, { 10956, 10, -4 }, { -21882, 10, -4 }, { -11713, 10, -4 }, { 3282, 10, -4 }, { 3893, 10, -4 }, { -1283, 10, -4 }, { -7108, 10, -4 }, { -16897, 10, -4 }, { 4489, 10, -4 }, { 14764, 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 "0000199500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 162723, 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 { 20297, 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 { "12162725 195 18410008814969151665", "12616999 72 17561084751791022415", "12932764 1 18261119555969079259", "14325111 11 18333730213114297201", "14344429 50 18408603643672800986", "14390081 3 18259703397972234169", "15775835 57 18201156675540886829", "17041 50 18269282270269465972", "170605 34 18341050834509674032", "18186145 218 18408889503705508969", "19973954 147 18335424547368625989", "20606313 2 18341893021419258793", "20645477 70 18272653433124038087", "20653085 51 18341340976857027713", "20671657 53 17987533506710878110", "21524375 3 17981886655635610376", "21947302 44 18408321116054744976", "22096605 113 18342454902052196633", "230 275 18041283244008432124", "23557571 272 18190754217853435859", "3248919 1 17775287144812296067", "57812782 119 18333728001084898387", "8030462 33 17822018583652446963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 667, 10, -2 }, { 151, 10, -2 }, { 102, 10, -2 }, { 48, 10, -1 }, { 57, 10, -2 }, { 11, 10, -2 }, { 69, 10, -2 }, { 18, 10, -2 }, { -96, 10, -2 }, { -8, 10, -2 }, { -54, 10, -2 }, { -15, 10, -2 }, { 53, 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 { 410188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1395, 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 "2012.02.08" }, value ivec { 7, 41, 12, 38, 13, 39, 29, 20, 50, 44, 34, 9, 16, 52, 28, 17, 30, 32, 33, 5, 42, 26, 10, 36, 18, 35, 15, 27, 8, 31, 37, 21, 2, 23, 24, 46, 11, 40, 22, 48, 19, 3, 49, 1, 47, 45, 14, 51, 25, 6, 43, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.14", "11 -0.3", "19 0.15", "2 0.42", "20 0.15", "21 0.4", "28 0.15", "29 0.15", "4 0.14", "6 -0.29", "7 -0.29", "8 -0.28", "9 0.14" } }, { 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 { 4, 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 { "4", "1 1 acceptor", "1 1 donor", "1 11 hydrophobe", "3 8 9 10 hydrophobe" } } }, count { heavy-atom 11, 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 } } }