PC-Compounds ::= { { id { id cid 60188059 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31 }, aid2 { 14, 55, 15, 16, 19, 8, 11, 16, 12, 13, 19, 15, 18, 42, 9, 12, 32, 10, 14, 33, 11, 15, 34, 13, 35, 36, 37, 17, 38, 39, 26, 23, 40, 20, 21, 41, 22, 24, 43, 44, 25, 45, 46, 23, 27, 47, 25, 48, 49, 50, 51, 52, 53, 54, 28, 29, 30, 56, 57, 31, 58, 31, 59, 60, 61, 62 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 35, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 32266, 10, -4 }, { 15453, 10, -4 }, { 17036, 10, -4 }, { -28497, 10, -4 }, { 15518, 10, -4 }, { -8073, 10, -4 }, { 20294, 10, -4 }, { 13335, 10, -4 }, { 20913, 10, -4 }, { 22716, 10, -4 }, { 14133, 10, -4 }, { -1803, 10, -4 }, { -683, 10, -4 }, { 3448, 10, -3 }, { 19136, 10, -4 }, { 16862, 10, -4 }, { -6637, 10, -4 }, { 17214, 10, -4 }, { -2172, 10, -3 }, { 12883, 10, -4 }, { 29536, 10, -4 }, { -28071, 10, -4 }, { -20542, 10, -4 }, { 25951, 10, -4 }, { 36551, 10, -4 }, { 18289, 10, -4 }, { -41873, 10, -4 }, { -47221, 10, -4 }, { -51498, 10, -4 }, { -61148, 10, -4 }, { -648, 10, -2 }, { 16753, 10, -4 }, { 15055, 10, -4 }, { 33229, 10, -4 }, { 17931, 10, -4 }, { -6825, 10, -4 }, { -4222, 10, -4 }, { 40043, 10, -4 }, { 40521, 10, -4 }, { -1183, 10, -4 }, { 9402, 10, -4 }, { 24051, 10, -4 }, { 6333, 10, -4 }, { 7535, 10, -4 }, { 26424, 10, -4 }, { 36145, 10, -4 }, { -24619, 10, -4 }, { 25051, 10, -4 }, { 28695, 10, -4 }, { 44704, 10, -4 }, { 40931, 10, -4 }, { 9326, 10, -4 }, { 27099, 10, -4 }, { 19541, 10, -4 }, { 40991, 10, -4 }, { -47938, 10, -4 }, { -41178, 10, -4 }, { -50079, 10, -4 }, { -60827, 10, -4 }, { -68512, 10, -4 }, { -70056, 10, -4 }, { -71044, 10, -4 } }, y { { -31466, 10, -4 }, { 1049, 10, -3 }, { -25025, 10, -4 }, { -18217, 10, -4 }, { -21919, 10, -4 }, { -13026, 10, -4 }, { 19971, 10, -4 }, { -26179, 10, -4 }, { -15518, 10, -4 }, { -3666, 10, -4 }, { -7463, 10, -4 }, { -25149, 10, -4 }, { -4618, 10, -4 }, { -20768, 10, -4 }, { 9538, 10, -4 }, { -29601, 10, -4 }, { 5757, 10, -4 }, { 33661, 10, -4 }, { -1091, 10, -3 }, { 41593, 10, -4 }, { 41264, 10, -4 }, { 982, 10, -4 }, { 855, 10, -3 }, { 4562, 10, -3 }, { 45817, 10, -4 }, { -44422, 10, -4 }, { 3903, 10, -4 }, { 6695, 10, -4 }, { 4337, 10, -4 }, { 12292, 10, -4 }, { 7477, 10, -4 }, { -36388, 10, -4 }, { -13059, 10, -4 }, { -3074, 10, -4 }, { -3149, 10, -4 }, { -33646, 10, -4 }, { -25731, 10, -4 }, { -12919, 10, -4 }, { -24416, 10, -4 }, { 12381, 10, -4 }, { 33675, 10, -4 }, { 18061, 10, -4 }, { 36007, 10, -4 }, { 50637, 10, -4 }, { 50102, 10, -4 }, { 35316, 10, -4 }, { 17233, 10, -4 }, { 55332, 10, -4 }, { 38272, 10, -4 }, { 38952, 10, -4 }, { 55775, 10, -4 }, { -48366, 10, -4 }, { -46437, 10, -4 }, { -49502, 10, -4 }, { -34632, 10, -4 }, { -2484, 10, -4 }, { 13995, 10, -4 }, { 2407, 10, -4 }, { 23266, 10, -4 }, { 9168, 10, -4 }, { 15269, 10, -4 }, { -151, 10, -3 } }, z { { 27001, 10, -4 }, { 21277, 10, -4 }, { -31544, 10, -4 }, { 11556, 10, -4 }, { -8734, 10, -4 }, { 1701, 10, -4 }, { 574, 10, -4 }, { 5022, 10, -4 }, { 13308, 10, -4 }, { 3492, 10, -4 }, { -8692, 10, -4 }, { 7378, 10, -4 }, { -673, 10, -3 }, { 1801, 10, -3 }, { 9598, 10, -4 }, { -20107, 10, -4 }, { -12793, 10, -4 }, { 3903, 10, -4 }, { 4313, 10, -4 }, { -836, 10, -3 }, { 8664, 10, -4 }, { -2405, 10, -4 }, { -10523, 10, -4 }, { -15136, 10, -4 }, { -4121, 10, -4 }, { -17821, 10, -4 }, { -139, 10, -4 }, { 13543, 10, -4 }, { -942, 10, -3 }, { 10609, 10, -4 }, { -3426, 10, -4 }, { 689, 10, -3 }, { 22244, 10, -4 }, { 328, 10, -4 }, { -18018, 10, -4 }, { 2563, 10, -4 }, { 18058, 10, -4 }, { 23237, 10, -4 }, { 9634, 10, -4 }, { -19422, 10, -4 }, { 11581, 10, -4 }, { -8671, 10, -4 }, { -15111, 10, -4 }, { -5203, 10, -4 }, { 1437, 10, -3 }, { 15049, 10, -4 }, { -15624, 10, -4 }, { -20106, 10, -4 }, { -22795, 10, -4 }, { -6679, 10, -4 }, { -2886, 10, -4 }, { -12961, 10, -4 }, { -11667, 10, -4 }, { -27428, 10, -4 }, { 29899, 10, -4 }, { 1947, 10, -3 }, { 19024, 10, -4 }, { -19964, 10, -4 }, { 10782, 10, -4 }, { 18084, 10, -4 }, { -9022, 10, -4 }, { -3114, 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 "0396659B00000001" }, { 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 { 836246, 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 { 50754, 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 { "10169797 241 18116737251546766875", "10258939 38 17765428752139753762", "10483366 6 18269015162528592804", "10937287 8 17976256060394503137", "11505856 67 17036705894196380605", "11578080 2 18124060020619924771", "12633257 1 18042666433957665497", "12788726 201 17182796372016687453", "13140716 1 18261954175467768873", "13944108 23 18337681806202516909", "14790565 3 17900544784885851461", "15081414 286 18268434542356606161", "15163728 17 18196106657627171641", "15420108 30 18199172065853643420", "15664445 248 18269006305862429188", "17980427 23 18198596952400255182", "18785283 64 18335134302089646849", "20600515 1 17465930576293451060", "20739085 24 18270390603860424800", "21033648 144 18190447432787723373", "21756936 100 17837771488639452276", "21860390 5 18343021056193470469", "23558518 356 17832696151924019510", "23559900 14 18271814505830971311", "3380486 145 17124471789921036140", "3411729 13 18336549416794670913", "394222 165 18265610060335987024", "4058900 60 18189910875065918465", "474 4 18340482357207889729", "9841814 1 18335424504587348865", "9896288 288 17684654620362202728", "9981440 41 18125160691445979449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59955, 10, -2 }, { 931, 10, -2 }, { 627, 10, -2 }, { 209, 10, -2 }, { 2054, 10, -2 }, { 404, 10, -2 }, { 25, 10, -2 }, { 578, 10, -2 }, { -215, 10, -2 }, { -1113, 10, -2 }, { 19, 10, -1 }, { -169, 10, -2 }, { -181, 10, -2 }, { -52, 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 { 1300964, 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 { 3261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 2, 7, 5, 4, 6, 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 { "30", "1 -0.68", "10 0.06", "11 0.44", "12 0.3", "13 -0.03", "14 0.28", "15 0.57", "16 0.57", "17 -0.15", "18 0.3", "19 0.62", "2 -0.57", "22 0.01", "23 -0.15", "26 0.06", "27 -0.14", "28 0.14", "29 -0.29", "3 -0.57", "31 0.14", "4 -0.57", "40 0.15", "42 0.37", "47 0.15", "5 -0.66", "55 0.4", "58 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { 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 { 84, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 18 20 21 24 25 rings", "5 27 28 29 30 31 rings", "6 6 13 17 19 22 23 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }