PC-Compounds ::= { { id { id cid 67262932 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 8, 12, 27, 12, 6, 7, 15, 6, 9, 10, 11, 13, 8, 12, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, 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 } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 4, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 12, bottom 8, below 14, parity counterclockwise, 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 }, conformers { { x { { -5844, 10, -4 }, { 37139, 10, -4 }, { 25446, 10, -4 }, { 2259, 10, -4 }, { -21981, 10, -4 }, { -9452, 10, -4 }, { 1399, 10, -3 }, { 11527, 10, -4 }, { -19954, 10, -4 }, { -34001, 10, -4 }, { -2495, 10, -3 }, { 25821, 10, -4 }, { -10787, 10, -4 }, { 15595, 10, -4 }, { 2068, 10, -4 }, { 17934, 10, -4 }, { 12969, 10, -4 }, { -29328, 10, -4 }, { -12519, 10, -4 }, { -17449, 10, -4 }, { -43331, 10, -4 }, { -33423, 10, -4 }, { -35027, 10, -4 }, { -34241, 10, -4 }, { -17012, 10, -4 }, { -26123, 10, -4 }, { 45035, 10, -4 } }, y { { 19445, 10, -4 }, { 2799, 10, -4 }, { -16017, 10, -4 }, { -56, 10, -2 }, { -2906, 10, -4 }, { 2931, 10, -4 }, { 3172, 10, -4 }, { 15513, 10, -4 }, { -4342, 10, -4 }, { 6361, 10, -4 }, { -16773, 10, -4 }, { -4582, 10, -4 }, { 4013, 10, -4 }, { 5707, 10, -4 }, { -9257, 10, -4 }, { 23881, 10, -4 }, { 13569, 10, -4 }, { -7768, 10, -4 }, { -11885, 10, -4 }, { 5002, 10, -4 }, { 1551, 10, -4 }, { 1582, 10, -3 }, { 8629, 10, -4 }, { -20905, 10, -4 }, { -24009, 10, -4 }, { -16189, 10, -4 }, { -2128, 10, -4 } }, z { { -599, 10, -4 }, { 114, 10, -3 }, { -4231, 10, -4 }, { 3674, 10, -4 }, { -196, 10, -4 }, { 6181, 10, -4 }, { 4857, 10, -4 }, { -3701, 10, -4 }, { -15393, 10, -4 }, { 2405, 10, -4 }, { 5799, 10, -4 }, { 64, 10, -4 }, { 17014, 10, -4 }, { 15417, 10, -4 }, { -5809, 10, -4 }, { -77, 10, -3 }, { -14383, 10, -4 }, { -19982, 10, -4 }, { -18139, 10, -4 }, { -20489, 10, -4 }, { -781, 10, -4 }, { -3072, 10, -4 }, { 13079, 10, -4 }, { 1702, 10, -4 }, { 3654, 10, -4 }, { 1668, 10, -3 }, { -1958, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040259D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 272068, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35576, 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 { "10353120 184 18113901515888300229", "11062470 55 17989486311911969968", "12897270 3 18408321081742206426", "12932764 1 17418091044206156544", "13214271 11 18412260674775111944", "14128692 85 18336831995145096145", "14577589 140 17917993862840477871", "15775835 57 17489585666626072054", "16945 1 18041827450782628465", "17844478 74 17240490199753062049", "18511873 20 18410859832958997561", "20201158 50 18335417980305426282", "20653085 51 13696148414866473740", "207724 885 18409736136264824361", "20871998 184 18130509630536175077", "21028194 46 8574709109150723496", "21501502 16 18044385048067585265", "21524375 3 8718825388159153312", "23402539 116 18334003996052559010", "23552423 10 18188211008566164457", "2748010 2 18190738824500729793", "3248919 1 18337381729505058323", "3312278 4 18409735070696021698", "369184 2 16559026091091297571", "528886 8 18409726261876346681", "57812782 119 8790882973496000089", "7364860 26 18196092380791909025", "81228 2 18266175033013886560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23408, 10, -2 }, { 518, 10, -2 }, { 173, 10, -2 }, { 93, 10, -2 }, { 17, 10, -1 }, { 26, 10, -2 }, { -28, 10, -2 }, { -124, 10, -2 }, { 1, 10, -2 }, { -11, 10, -2 }, { -2, 10, -2 }, { -46, 10, -2 }, { -11, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 452845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 -0.46", "12 0.66", "15 0.36", "2 -0.65", "27 0.5", "3 -0.57", "4 -0.9", "6 0.5", "7 0.33", "8 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion", "4 5 9 10 11 hydrophobe", "5 1 4 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }