PC-Compounds ::= { { id { id cid 70971548 }, 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, 35, 36 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 11, 28, 12, 29, 14, 34, 18, 36, 10, 15, 17, 16, 17, 15, 20, 31, 19, 20, 11, 21, 12, 22, 13, 23, 14, 24, 25, 26, 16, 18, 27, 19, 30, 32, 33, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 30, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 22396, 10, -4 }, { 19862, 10, -4 }, { 27764, 10, -4 }, { 46746, 10, -4 }, { -40914, 10, -4 }, { -286, 10, -4 }, { -11671, 10, -4 }, { -17792, 10, -4 }, { -41991, 10, -4 }, { 11662, 10, -4 }, { 17262, 10, -4 }, { 3028, 10, -3 }, { 34558, 10, -4 }, { 43751, 10, -4 }, { -13484, 10, -4 }, { -20369, 10, -4 }, { 305, 10, -4 }, { -35094, 10, -4 }, { -41926, 10, -4 }, { -3106, 10, -3 }, { 8321, 10, -4 }, { 10349, 10, -4 }, { 37944, 10, -4 }, { 39141, 10, -4 }, { 38914, 10, -4 }, { 53088, 10, -4 }, { 9634, 10, -4 }, { 11341, 10, -4 }, { 24599, 10, -4 }, { -37307, 10, -4 }, { -11076, 10, -4 }, { -52455, 10, -4 }, { -37622, 10, -4 }, { 52657, 10, -4 }, { -31997, 10, -4 }, { -36913, 10, -4 } }, y { { 2301, 10, -4 }, { -27887, 10, -4 }, { 2212, 10, -4 }, { 15135, 10, -4 }, { 1618, 10, -3 }, { 2164, 10, -4 }, { 19456, 10, -4 }, { -12764, 10, -4 }, { -12341, 10, -4 }, { -6117, 10, -4 }, { -14705, 10, -4 }, { -7868, 10, -4 }, { -1624, 10, -4 }, { 10402, 10, -4 }, { -115, 10, -3 }, { 962, 10, -3 }, { 14658, 10, -4 }, { 11, 10, -1 }, { -2245, 10, -4 }, { -16427, 10, -4 }, { -12039, 10, -4 }, { -15569, 10, -4 }, { -14645, 10, -4 }, { -9213, 10, -4 }, { 18621, 10, -4 }, { 7742, 10, -4 }, { 19781, 10, -4 }, { -31726, 10, -4 }, { -2225, 10, -4 }, { 18161, 10, -4 }, { -19166, 10, -4 }, { -126, 10, -4 }, { -659, 10, -3 }, { 22788, 10, -4 }, { -2466, 10, -3 }, { 24885, 10, -4 } }, z { { 9846, 10, -4 }, { -1449, 10, -4 }, { -19645, 10, -4 }, { 15176, 10, -4 }, { 7667, 10, -4 }, { 978, 10, -4 }, { -7213, 10, -4 }, { 7127, 10, -4 }, { 2841, 10, -4 }, { 5178, 10, -4 }, { -6231, 10, -4 }, { -9934, 10, -4 }, { 328, 10, -3 }, { 2144, 10, -4 }, { 189, 10, -3 }, { -3153, 10, -4 }, { -4598, 10, -4 }, { -4275, 10, -4 }, { -7837, 10, -4 }, { 8209, 10, -4 }, { 13755, 10, -4 }, { -14682, 10, -4 }, { -13823, 10, -4 }, { 9752, 10, -4 }, { -323, 10, -3 }, { -2904, 10, -4 }, { -6507, 10, -4 }, { 1241, 10, -4 }, { -27698, 10, -4 }, { -12286, 10, -4 }, { 11287, 10, -4 }, { -10068, 10, -4 }, { -16948, 10, -4 }, { 14156, 10, -4 }, { 15491, 10, -4 }, { 9344, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043AF09C00000001" }, { 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 { 435416, 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 { 76169, 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 { "10366900 7 18201990054063105625", "11132069 177 18186801370219138837", "11615757 297 16630524054937617297", "12173636 292 18263081012020360765", "12236239 1 16732979843160051122", "12553582 1 18187097139079327301", "128620 24 18131632304864315700", "13214271 11 18409722993300765221", "13224815 77 18408608049781687111", "13296908 3 18131071511053113767", "14004511 7 7853579015064006445", "14178342 30 18334861610210085217", "14289901 80 17561076995211941457", "14787075 74 17701532033527520250", "15219456 202 18342458131825372610", "15375358 24 18409443700156943371", "15788980 27 15647049365371606489", "16945 1 18187367584590415173", "17349148 13 17385724694754966532", "17980427 23 17749389325499521900", "18186145 218 17749676164653183247", "192875 21 16008744710750995332", "200 152 17703785899204754315", "20279233 1 18411700984585940762", "20281475 54 18335709304005968175", "20645477 70 17703789163485388422", "20693207 138 18195255416425426310", "21079973 296 18335138721568542787", "23402539 116 18040145228114833630", "23557571 272 18409175428226120680", "23559900 14 18335141930294501334", "2748010 2 18044940314477592237", "296302 2 18272087197240709357", "34934 24 18334566932925984023", "495365 180 17773580638256971803", "5104073 3 18410292475825695474", "6913067 236 18189877833850153900", "7364860 26 18193000541615843917", "81228 2 18042415642232675993", "9709674 26 18338237050804663295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36232, 10, -2 }, { 889, 10, -2 }, { 204, 10, -2 }, { 114, 10, -2 }, { 2, 10, -1 }, { 5, 10, -1 }, { 15, 10, -2 }, { -133, 10, -2 }, { -111, 10, -2 }, { -19, 10, -2 }, { -7, 10, -2 }, { 78, 10, -2 }, { -12, 10, -2 }, { 98, 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 { 773715, 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 { 1988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 50, 53, 10, 45, 36, 25, 3, 42, 24, 44, 41, 54, 38, 20, 51, 28, 49, 22, 12, 48, 16, 34, 31, 13, 15, 14, 19, 39, 32, 8, 30, 7, 9, 4, 33, 6, 47, 2, 11, 52, 27, 17, 37, 29, 26, 35, 21, 40, 18, 23, 5, 46, 43 } } } } }, 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 { "27", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.05", "17 0.04", "18 0.46", "19 0.25", "2 -0.68", "20 0.44", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "31 0.4", "34 0.4", "35 0.06", "36 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.53", "9 -0.7" } }, { 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 { 36, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 donor", "3 6 7 17 cation", "3 8 9 20 cation", "5 1 10 11 12 13 rings", "5 6 7 15 16 17 rings", "7 8 9 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }