PC-Compounds ::= { { id { id cid 60167878 }, 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 }, element { f, f, f, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 28 }, aid2 { 29, 29, 29, 9, 12, 32, 12, 26, 19, 26, 24, 28, 26, 44, 45, 10, 30, 31, 14, 15, 16, 17, 18, 13, 19, 20, 17, 33, 18, 34, 21, 22, 35, 36, 23, 25, 37, 24, 38, 28, 39, 27, 40, 29, 27, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -72087, 10, -4 }, { -77041, 10, -4 }, { -59177, 10, -4 }, { 25683, 10, -4 }, { 4574, 10, -3 }, { 66771, 10, -4 }, { -65027, 10, -4 }, { 65745, 10, -4 }, { 18012, 10, -4 }, { 3385, 10, -4 }, { -23753, 10, -4 }, { 39755, 10, -4 }, { 46556, 10, -4 }, { -1654, 10, -4 }, { -5144, 10, -4 }, { -37829, 10, -4 }, { -15222, 10, -4 }, { -18713, 10, -4 }, { 60476, 10, -4 }, { 40081, 10, -4 }, { -45044, 10, -4 }, { -44199, 10, -4 }, { 67627, 10, -4 }, { -58495, 10, -4 }, { 47472, 10, -4 }, { 59063, 10, -4 }, { 61261, 10, -4 }, { -57689, 10, -4 }, { -66554, 10, -4 }, { 21153, 10, -4 }, { 19599, 10, -4 }, { 20877, 10, -4 }, { 4914, 10, -4 }, { -1358, 10, -4 }, { -18641, 10, -4 }, { -25021, 10, -4 }, { 29364, 10, -4 }, { -4042, 10, -3 }, { -39249, 10, -4 }, { 7843, 10, -3 }, { 42516, 10, -4 }, { 67108, 10, -4 }, { -63143, 10, -4 }, { 75776, 10, -4 }, { 60416, 10, -4 } }, y { { -22986, 10, -4 }, { -5063, 10, -4 }, { -16387, 10, -4 }, { 4447, 10, -4 }, { 15255, 10, -4 }, { 3537, 10, -4 }, { 122, 10, -3 }, { 25944, 10, -4 }, { 16169, 10, -4 }, { 13534, 10, -4 }, { 8636, 10, -4 }, { 3976, 10, -4 }, { -7838, 10, -4 }, { 12925, 10, -4 }, { 11694, 10, -4 }, { 61, 10, -2 }, { 10477, 10, -4 }, { 9247, 10, -4 }, { -7559, 10, -4 }, { -19496, 10, -4 }, { -1561, 10, -4 }, { 11324, 10, -4 }, { -19196, 10, -4 }, { -369, 10, -3 }, { -30983, 10, -4 }, { 1434, 10, -3 }, { -30829, 10, -4 }, { 8619, 10, -4 }, { -11858, 10, -4 }, { 24446, 10, -4 }, { 19533, 10, -4 }, { -4375, 10, -4 }, { 1428, 10, -3 }, { 12187, 10, -4 }, { 9799, 10, -4 }, { 818, 10, -3 }, { -20014, 10, -4 }, { -6079, 10, -4 }, { 17607, 10, -4 }, { -19338, 10, -4 }, { -4, 10, 0 }, { -3975, 10, -3 }, { 12518, 10, -4 }, { 25746, 10, -4 }, { 34308, 10, -4 } }, z { { 4325, 10, -4 }, { 15487, 10, -4 }, { 2053, 10, -3 }, { -102, 10, -4 }, { 5788, 10, -4 }, { 4789, 10, -4 }, { -10331, 10, -4 }, { 11665, 10, -4 }, { 2582, 10, -4 }, { 308, 10, -4 }, { -3912, 10, -4 }, { 1522, 10, -4 }, { -13, 10, -2 }, { -12686, 10, -4 }, { 1119, 10, -3 }, { -6102, 10, -4 }, { -14795, 10, -4 }, { 908, 10, -3 }, { 541, 10, -4 }, { -5745, 10, -4 }, { 2989, 10, -4 }, { -17304, 10, -4 }, { -2181, 10, -4 }, { 44, 10, -3 }, { -839, 10, -3 }, { 7182, 10, -4 }, { -6606, 10, -4 }, { -18945, 10, -4 }, { 9982, 10, -4 }, { -3908, 10, -4 }, { 12907, 10, -4 }, { 1316, 10, -4 }, { -21239, 10, -4 }, { 21365, 10, -4 }, { -25087, 10, -4 }, { 17862, 10, -4 }, { -74, 10, -2 }, { 11697, 10, -4 }, { -24627, 10, -4 }, { -866, 10, -4 }, { -11855, 10, -4 }, { -8655, 10, -4 }, { -27477, 10, -4 }, { 12876, 10, -4 }, { 13608, 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 "039616C600000001" }, { 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 { 977286, 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 { 40629, 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 { "117089 54 17697889068860979150", "12236239 1 17632571635255195028", "12730499 353 18341609331251941816", "13073987 5 18273496745504906384", "13533116 47 18060695083711824096", "13668630 136 18260830384178742043", "13685833 64 18410013234274195321", "13726171 33 16127235901244349608", "13782708 43 18261952938749315702", "14068700 675 15864068767138640989", "14251764 18 16702018708139819381", "14294032 229 15431708789138309596", "15328684 2 16415488116292211219", "15352257 5 18408606972040756163", "15419008 91 17968921068001962701", "15483637 11 18125432258023686086", "15510794 2 18334288769379510821", "15510800 12 17896050978532645339", "15721738 202 18060138696352594882", "1577012 14 16486971816820879596", "16990366 60 18121215382435101770", "17492 89 17771909329860900350", "18335252 98 18335986449750706888", "19377110 9 16988848254436756250", "2026 5 18334012775056422435", "21033650 10 16879070732871582253", "21130935 74 18342178864641395251", "21267235 1 18059295367102891990", "21344244 181 18334581222356739738", "21623969 137 18413672404761018774", "220451 1 17561077042435859772", "22149856 69 18411708668414711720", "2303208 19 18333450928439168765", "23081809 10 16988837289353977869", "23522609 53 16916515877024117145", "23559900 14 18340475772522242041", "24771750 20 17681563859150226052", "3383291 50 17676775361667531051", "34797466 226 17676775339918276908", "3663271 9 17917999377557419785", "4461854 278 17346594137518905326", "44880568 143 17676203550516291037", "46194498 28 18113613491809598716", "504843 32 11819290952968459393", "5104073 3 17846499175917464896", "54039377 194 17845655829831356190", "5718773 13 18191301569045404866", "58083652 198 17131537406561128385", "6441014 3 17330835721921170342", "6898599 12 12613628747550918008", "9831232 110 18186802444245942734", "999808 66 18408326579807065815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55008, 10, -2 }, { 2401, 10, -2 }, { 269, 10, -2 }, { 144, 10, -2 }, { 886, 10, -2 }, { 159, 10, -2 }, { -9, 10, -2 }, { 1144, 10, -2 }, { 379, 10, -2 }, { -487, 10, -2 }, { 12, 10, -2 }, { 273, 10, -2 }, { -9, 10, -2 }, { 402, 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 { 1223938, 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 { 2927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 29, 30, 21, 22, 5, 10, 11, 16, 31, 6, 34, 17, 35, 20, 2, 32, 33, 12, 28, 23, 3, 15, 13, 7, 4, 24, 18, 26, 27, 14, 8, 25, 19, 9 } } } } }, 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 { "40", "1 -0.34", "10 -0.14", "12 0.41", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.17", "25 -0.15", "26 0.72", "27 -0.15", "28 0.16", "29 1.16", "3 -0.34", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.51" } }, { 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 { 5, 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 4 donor", "1 7 acceptor", "1 8 donor", "4 5 6 8 26 cation", "6 10 11 14 15 17 18 rings", "6 13 19 20 23 25 27 rings", "6 5 6 12 13 19 26 rings", "6 7 16 21 22 24 28 rings" } } }, count { heavy-atom 29, 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 9 } } }