PC-Compounds ::= { { id { id cid 71199540 }, 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 }, element { s, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 2, 17, 13, 14, 10, 26, 12, 27, 14, 28, 15, 29, 16, 11, 16, 25, 11, 12, 18, 14, 19, 13, 20, 15, 21, 22, 23, 24, 17, 30, 31 }, order { double, 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 } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 10, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 6, bottom 11, below 22, 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, 30, 31 }, conformers { { x { { 5784, 10, -3 }, { 50241, 10, -4 }, { -17924, 10, -4 }, { -16807, 10, -4 }, { -23834, 10, -4 }, { -4498, 10, -4 }, { -41261, 10, -4 }, { 26227, 10, -4 }, { 9921, 10, -4 }, { -8047, 10, -4 }, { -1127, 10, -4 }, { -16245, 10, -4 }, { -2554, 10, -3 }, { -11274, 10, -4 }, { -32824, 10, -4 }, { 22796, 10, -4 }, { 32354, 10, -4 }, { -845, 10, -4 }, { 3021, 10, -4 }, { -9337, 10, -4 }, { -33106, 10, -4 }, { -18772, 10, -4 }, { -38955, 10, -4 }, { -25721, 10, -4 }, { 7959, 10, -4 }, { -11369, 10, -4 }, { -1761, 10, -3 }, { -11053, 10, -4 }, { -45764, 10, -4 }, { 2849, 10, -3 }, { 31579, 10, -4 } }, y { { -16931, 10, -4 }, { -1165, 10, -4 }, { -10641, 10, -4 }, { 24541, 10, -4 }, { 13206, 10, -4 }, { -972, 10, -3 }, { -21329, 10, -4 }, { 15619, 10, -4 }, { -701, 10, -4 }, { 14927, 10, -4 }, { 697, 10, -3 }, { 5597, 10, -4 }, { -3348, 10, -4 }, { -2099, 10, -4 }, { -13535, 10, -4 }, { 4366, 10, -4 }, { -5757, 10, -4 }, { 20545, 10, -4 }, { 13882, 10, -4 }, { -739, 10, -4 }, { 2619, 10, -4 }, { 403, 10, -3 }, { -8643, 10, -4 }, { -20311, 10, -4 }, { -9969, 10, -4 }, { 30471, 10, -4 }, { 18736, 10, -4 }, { -12012, 10, -4 }, { -27762, 10, -4 }, { -8209, 10, -4 }, { -14821, 10, -4 } }, z { { 12121, 10, -4 }, { 5, 10, -1 }, { -6665, 10, -4 }, { -362, 10, -3 }, { 20648, 10, -4 }, { -2594, 10, -3 }, { 3457, 10, -4 }, { -6064, 10, -4 }, { -3455, 10, -4 }, { 2316, 10, -4 }, { -8813, 10, -4 }, { 11325, 10, -4 }, { 3026, 10, -4 }, { -15984, 10, -4 }, { 11736, 10, -4 }, { -2539, 10, -4 }, { 3452, 10, -4 }, { 838, 10, -3 }, { -16264, 10, -4 }, { 17032, 10, -4 }, { -2243, 10, -4 }, { -21146, 10, -4 }, { 19364, 10, -4 }, { 16589, 10, -4 }, { 223, 10, -4 }, { -908, 10, -3 }, { 25671, 10, -4 }, { -32745, 10, -4 }, { 9192, 10, -4 }, { 13434, 10, -4 }, { -27, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E6B3400000001" }, { 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 { 323012, 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 { 60959, 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 { "10610426 29 17822855419596841679", "10680689 15 14707493517453749726", "11127187 94 13334742353120827521", "11132069 177 16200162022914350669", "12251169 10 17703794751242997700", "12916754 54 17676202468811415078", "13024252 1 17749104461598526325", "13583140 156 18272075064448611512", "13675066 3 18060136497508420434", "16945 1 18266195936777659765", "17870717 6 14490475244899541322", "18186145 218 12324239515986657599", "187816 3 13334726951473722279", "19862831 5 11314311646519716840", "200 152 17967529099212695194", "20281475 54 17967251962865031874", "20653085 51 11383845852233552557", "20681677 274 18337109098219431922", "20871999 31 11241975909993583393", "22620623 9 16298925654927400823", "2306618 200 17917135118315775256", "23402655 69 8790891778759472130", "23419403 2 18058433474277666249", "23500284 214 14261352466267858754", "23559900 14 18040989691547021708", "27216 239 16774074059798351474", "2748010 2 17342417066768340941", "2838139 119 12103302451042371451", "3286 77 18113338635081422196", "4072396 5 17988938794535789231", "5104073 3 18339913832734844816", "81228 2 16127232584637768519", "90316 7 18339094708666359769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31735, 10, -2 }, { 92, 10, -1 }, { 196, 10, -2 }, { 166, 10, -2 }, { 1498, 10, -2 }, { 12, 10, -2 }, { 53, 10, -2 }, { 652, 10, -2 }, { -305, 10, -2 }, { -82, 10, -2 }, { -31, 10, -2 }, { -134, 10, -2 }, { -7, 10, -2 }, { -66, 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 { 610046, 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 { 1949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 50, 154, 107, 135, 166, 139, 164, 70, 12, 34, 156, 128, 142, 55, 4, 59, 86, 121, 2, 159, 129, 26, 42, 151, 49, 95, 17, 108, 150, 68, 117, 37, 140, 144, 8, 39, 64, 134, 30, 77, 18, 96, 29, 148, 79, 127, 44, 35, 51, 155, 58, 7, 136, 157, 125, 106, 131, 120, 149, 24, 15, 143, 147, 91, 167, 14, 132, 119, 36, 152, 141, 90, 78, 66, 3, 92, 84, 113, 100, 52, 165, 43, 71, 160, 9, 105, 98, 122, 20, 62, 40, 162, 123, 11, 46, 47, 61, 116, 170, 101, 33, 97, 153, 63, 138, 112, 76, 41, 5, 114, 109, 6, 60, 110, 133, 80, 111, 38, 104, 10, 31, 99, 137, 103, 168, 48, 73, 72, 81, 16, 102, 23, 54, 32, 124, 28, 85, 118, 83, 65, 19, 130, 169, 158, 145, 94, 21, 57, 69, 45, 146, 27, 115, 56, 74, 25, 89, 93, 87, 67, 75, 161, 126, 22, 88, 13, 53, 163, 82 } } } } }, 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 { "22", "1 -0.44", "10 0.28", "11 0.3", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.57", "17 0.23", "2 0.27", "25 0.37", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.56", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.57", "9 -0.73" } }, { 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 { 62, 10, -1 } }, { 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }