PC-Compounds ::= { { id { id cid 70345685 }, 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 }, element { f, f, f, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 23, 23, 12, 21, 13, 7, 9, 14, 8, 13, 10, 11, 10, 12, 32, 18, 33, 34, 16, 15, 17, 35, 19, 20, 17, 36, 37, 38, 39, 40, 22, 23, 25, 41, 24, 42, 43, 26, 44, 27, 28, 26, 45, 46, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -32141, 10, -4 }, { -53783, 10, -4 }, { -44419, 10, -4 }, { 35567, 10, -4 }, { -2717, 10, -3 }, { 7, 10, -3 }, { -10158, 10, -4 }, { -484, 10, -3 }, { 1204, 10, -3 }, { 912, 10, -3 }, { -12231, 10, -4 }, { 23891, 10, -4 }, { -23937, 10, -4 }, { -729, 10, -4 }, { -35322, 10, -4 }, { 23143, 10, -4 }, { 10462, 10, -4 }, { -301, 10, -3 }, { -44686, 10, -4 }, { -36414, 10, -4 }, { 44823, 10, -4 }, { -55146, 10, -4 }, { -43753, 10, -4 }, { 53701, 10, -4 }, { -46874, 10, -4 }, { -5624, 10, -3 }, { 50069, 10, -4 }, { 65588, 10, -4 }, { 58324, 10, -4 }, { 73842, 10, -4 }, { 70211, 10, -4 }, { 1646, 10, -3 }, { -19084, 10, -4 }, { -18072, 10, -4 }, { -10313, 10, -4 }, { 31955, 10, -4 }, { 10305, 10, -4 }, { 3478, 10, -4 }, { -9022, 10, -4 }, { 3269, 10, -4 }, { -29219, 10, -4 }, { 39884, 10, -4 }, { 50856, 10, -4 }, { -62559, 10, -4 }, { -4773, 10, -3 }, { -64382, 10, -4 }, { 40816, 10, -4 }, { 68517, 10, -4 }, { 55492, 10, -4 }, { 83095, 10, -4 }, { 76637, 10, -4 } }, y { { -11324, 10, -4 }, { -13114, 10, -4 }, { 651, 10, -3 }, { 10196, 10, -4 }, { 1803, 10, -3 }, { 15181, 10, -4 }, { 5989, 10, -4 }, { -6236, 10, -4 }, { 8739, 10, -4 }, { -4525, 10, -4 }, { -1891, 10, -3 }, { 16735, 10, -4 }, { 897, 10, -3 }, { 28765, 10, -4 }, { 1587, 10, -4 }, { 29848, 10, -4 }, { 36177, 10, -4 }, { -31123, 10, -4 }, { -54, 10, -2 }, { 1815, 10, -4 }, { 10991, 10, -4 }, { -12157, 10, -4 }, { -5809, 10, -4 }, { -1103, 10, -4 }, { -4943, 10, -4 }, { -11929, 10, -4 }, { -12598, 10, -4 }, { -849, 10, -4 }, { -23839, 10, -4 }, { -12088, 10, -4 }, { -23584, 10, -4 }, { -11995, 10, -4 }, { -20502, 10, -4 }, { -18667, 10, -4 }, { 33264, 10, -4 }, { 36177, 10, -4 }, { 4677, 10, -3 }, { -30772, 10, -4 }, { -4025, 10, -3 }, { -31961, 10, -4 }, { 7253, 10, -4 }, { 11463, 10, -4 }, { 20102, 10, -4 }, { -17667, 10, -4 }, { -4759, 10, -4 }, { -1719, 10, -3 }, { -12929, 10, -4 }, { 804, 10, -3 }, { -32793, 10, -4 }, { -11893, 10, -4 }, { -32337, 10, -4 } }, z { { 215, 10, -2 }, { 22579, 10, -4 }, { 22755, 10, -4 }, { -7309, 10, -4 }, { 8894, 10, -4 }, { -1159, 10, -4 }, { -1716, 10, -4 }, { -5161, 10, -4 }, { -4282, 10, -4 }, { -678, 10, -3 }, { -6895, 10, -4 }, { -4215, 10, -4 }, { 908, 10, -4 }, { 1936, 10, -4 }, { -5606, 10, -4 }, { -1228, 10, -4 }, { 1965, 10, -4 }, { -7613, 10, -4 }, { 2012, 10, -4 }, { -1951, 10, -3 }, { 3384, 10, -4 }, { -4273, 10, -4 }, { 16917, 10, -4 }, { 3088, 10, -4 }, { -25795, 10, -4 }, { -18178, 10, -4 }, { 10104, 10, -4 }, { -4205, 10, -4 }, { 9829, 10, -4 }, { -4482, 10, -4 }, { 2535, 10, -4 }, { -9485, 10, -4 }, { 1489, 10, -4 }, { -16144, 10, -4 }, { 4101, 10, -4 }, { -1192, 10, -4 }, { 4223, 10, -4 }, { -1643, 10, -3 }, { -8336, 10, -4 }, { 1325, 10, -4 }, { -25577, 10, -4 }, { 13203, 10, -4 }, { 2348, 10, -4 }, { 1447, 10, -4 }, { -3662, 10, -3 }, { -23075, 10, -4 }, { 15796, 10, -4 }, { -973, 10, -3 }, { 15285, 10, -4 }, { -10166, 10, -4 }, { 2317, 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 "043163D500000002" }, { 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 { 853667, 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 { 40696, 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 { "10 15 13110957652282250374", "10319926 262 15410900673442999708", "11545043 162 17168142373115464661", "11796584 16 17168134663622853592", "11991303 11 17608928677799406140", "12166972 35 18131344250156307680", "12236239 1 17417257675413466085", "12342043 65 17460050680382126457", "12422481 6 17560524989083188748", "12760667 363 18410009910428398652", "13383668 40 17749390309606526587", "13533116 47 18200583813452007208", "13583140 156 17677320753514596225", "13782708 43 17895471539798600467", "13862211 1 18342172267740115484", "14955137 171 18409172121143520592", "15183329 4 15791724179465520444", "15420108 30 17771913722947922777", "17349148 13 17988644137587055140", "20028762 73 17989202685299530910", "20567600 75 17603301565965458142", "21682296 61 18410572860144553774", "23522609 53 18056788553148240208", "23559900 14 18197485427912183756", "23569943 247 18128813058715928182", "25269216 80 14707505688647483034", "2748736 6 8574425414266823126", "3004659 81 18113892759346470924", "312425 54 16343710898167278134", "3383291 50 18409444795891400458", "34797466 226 16226332632801491733", "392239 28 17275392005447599537", "4340502 62 14117800241278363756", "46194498 28 17095521825562359180", "5104073 3 17631738308346067369", "5265222 85 16443637890464384578", "54039377 194 18262800637410618890", "56633871 153 18342740711062618758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59942, 10, -2 }, { 1704, 10, -2 }, { 318, 10, -2 }, { 17, 10, -1 }, { 1835, 10, -2 }, { 153, 10, -2 }, { 42, 10, -2 }, { -1182, 10, -2 }, { 83, 10, -2 }, { 271, 10, -2 }, { 12, 10, -2 }, { -367, 10, -2 }, { -59, 10, -2 }, { -96, 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 { 1326018, 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 { 3235, 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 { 2, 42, 51, 123, 124, 110, 92, 33, 52, 71, 117, 57, 126, 13, 120, 129, 99, 109, 20, 32, 100, 55, 38, 79, 35, 30, 105, 1, 53, 15, 114, 125, 87, 59, 74, 95, 85, 93, 67, 36, 111, 58, 116, 45, 113, 84, 75, 83, 96, 72, 97, 50, 103, 43, 106, 62, 34, 73, 122, 104, 107, 24, 101, 118, 115, 91, 63, 21, 41, 127, 40, 27, 102, 56, 94, 47, 7, 89, 19, 23, 3, 108, 119, 112, 70, 54, 69, 16, 37, 77, 88, 98, 29, 4, 48, 14, 128, 80, 76, 44, 25, 17, 39, 60, 28, 11, 46, 61, 66, 18, 86, 121, 78, 68, 31, 90, 8, 10, 22, 12, 49, 5, 65, 82, 6, 9, 26, 64, 81 } } } } }, 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 { "43", "1 -0.34", "10 -0.15", "11 0.18", "12 0.12", "13 0.57", "14 -0.18", "15 0.09", "16 -0.15", "17 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 0.42", "22 -0.15", "23 1.16", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.33", "7 -0.24", "8 -0.18", "9 -0.2" } }, { 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 { 7, 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 { "8", "1 18 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 7 8 9 10 rings", "6 15 19 20 22 25 26 rings", "6 24 27 28 29 30 31 rings", "6 6 9 12 14 16 17 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }