PC-Compounds ::= { { id { id cid 57336565 }, 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 }, element { f, f, f, f, f, f, f, f, f, f, f, f, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 17, 52, 27, 29, 43, 28, 48, 19, 33, 36, 20, 37, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 35, 34, 44, 35, 45, 37, 46, 47, 38, 39, 49, 40, 50, 41, 51, 42, 53, 42, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, 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, 52, 53, 54, 55 }, conformers { { x { { 13301, 10, -4 }, { 28634, 10, -4 }, { 35172, 10, -4 }, { 31146, 10, -4 }, { 34159, 10, -4 }, { 1369, 10, -3 }, { 56825, 10, -4 }, { 50538, 10, -4 }, { 16836, 10, -4 }, { 27352, 10, -4 }, { 69828, 10, -4 }, { 51381, 10, -4 }, { 3698, 10, -4 }, { 49653, 10, -4 }, { 70951, 10, -4 }, { -5597, 10, -4 }, { 69529, 10, -4 }, { -66373, 10, -4 }, { -79192, 10, -4 }, { -81201, 10, -4 }, { 25192, 10, -4 }, { 35422, 10, -4 }, { 22749, 10, -4 }, { 49913, 10, -4 }, { 17825, 10, -4 }, { 5733, 10, -3 }, { 4527, 10, -4 }, { 58316, 10, -4 }, { -1918, 10, -3 }, { -45973, 10, -4 }, { -23698, 10, -4 }, { -28059, 10, -4 }, { -59828, 10, -4 }, { -37093, 10, -4 }, { -41455, 10, -4 }, { -61265, 10, -4 }, { -69438, 10, -4 }, { -47792, 10, -4 }, { -6962, 10, -3 }, { -42673, 10, -4 }, { -64501, 10, -4 }, { -51029, 10, -4 }, { -3159, 10, -4 }, { -17433, 10, -4 }, { -24673, 10, -4 }, { -40443, 10, -4 }, { -48231, 10, -4 }, { 77333, 10, -4 }, { -68575, 10, -4 }, { -41031, 10, -4 }, { -80138, 10, -4 }, { 67198, 10, -4 }, { -32242, 10, -4 }, { -71001, 10, -4 }, { -47056, 10, -4 } }, y { { 4954, 10, -4 }, { 12329, 10, -4 }, { 1161, 10, -3 }, { -9645, 10, -4 }, { -12792, 10, -4 }, { -6112, 10, -4 }, { -4396, 10, -4 }, { -15132, 10, -4 }, { -32397, 10, -4 }, { -28176, 10, -4 }, { 2058, 10, -4 }, { 7593, 10, -4 }, { -24626, 10, -4 }, { 2942, 10, -3 }, { 35234, 10, -4 }, { -17732, 10, -4 }, { 22655, 10, -4 }, { 3138, 10, -4 }, { 2147, 10, -4 }, { -1042, 10, -3 }, { 1574, 10, -4 }, { 83, 10, -4 }, { -10174, 10, -4 }, { -2964, 10, -4 }, { -23251, 10, -4 }, { 7049, 10, -4 }, { -22034, 10, -4 }, { 20919, 10, -4 }, { -1548, 10, -3 }, { -11029, 10, -4 }, { -17612, 10, -4 }, { -11123, 10, -4 }, { -8731, 10, -4 }, { -15387, 10, -4 }, { -8899, 10, -4 }, { 15274, 10, -4 }, { -17214, 10, -4 }, { 18327, 10, -4 }, { 24374, 10, -4 }, { 3048, 10, -3 }, { 36526, 10, -4 }, { 3958, 10, -3 }, { -16042, 10, -4 }, { -20973, 10, -4 }, { -945, 10, -3 }, { -17071, 10, -4 }, { -5651, 10, -4 }, { 16236, 10, -4 }, { -27695, 10, -4 }, { 12271, 10, -4 }, { 22241, 10, -4 }, { 33389, 10, -4 }, { 32973, 10, -4 }, { 4361, 10, -3 }, { 49065, 10, -4 } }, z { { 3169, 10, -4 }, { -10247, 10, -4 }, { 15867, 10, -4 }, { 17093, 10, -4 }, { -1895, 10, -3 }, { -2138, 10, -3 }, { 16642, 10, -4 }, { -1098, 10, -4 }, { -16019, 10, -4 }, { 2444, 10, -4 }, { -6115, 10, -4 }, { -16031, 10, -4 }, { 13286, 10, -4 }, { 265, 10, -4 }, { 15888, 10, -4 }, { -7147, 10, -4 }, { 989, 10, -3 }, { 4523, 10, -4 }, { 8395, 10, -4 }, { 12207, 10, -4 }, { -2619, 10, -4 }, { 8561, 10, -4 }, { -12014, 10, -4 }, { 4961, 10, -4 }, { -593, 10, -3 }, { -3809, 10, -4 }, { 1316, 10, -4 }, { 2204, 10, -4 }, { -3919, 10, -4 }, { 2455, 10, -4 }, { 9105, 10, -4 }, { -13756, 10, -4 }, { 5751, 10, -4 }, { 12292, 10, -4 }, { -10568, 10, -4 }, { -13, 10, -4 }, { 1065, 10, -3 }, { 1916, 10, -4 }, { -6489, 10, -4 }, { -2632, 10, -4 }, { -11038, 10, -4 }, { -9108, 10, -4 }, { -16882, 10, -4 }, { 17247, 10, -4 }, { -23949, 10, -4 }, { 22501, 10, -4 }, { -18433, 10, -4 }, { 10668, 10, -4 }, { 13111, 10, -4 }, { 7819, 10, -4 }, { -823, 10, -3 }, { 24666, 10, -4 }, { -913, 10, -4 }, { -16091, 10, -4 }, { -12601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AE2F500000001" }, { 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 { 92706, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 18408606981031299139", "10290309 65 18271248202062557999", "10554248 39 16702024123682143302", "10939801 23 18262521523589657388", "11135609 201 18412538847265084223", "11456790 92 18334846213675430752", "11991303 11 17489302027492819103", "13560911 23 17095246947470927729", "13560911 43 18334017228995121801", "13911987 19 17346315961176446055", "14294032 229 18130220570980042663", "14739800 52 18188765029942064723", "15183329 4 16773801394195580371", "15289351 153 18335132055974796666", "15419008 145 18041832914023357192", "18608769 82 18411141381293043715", "20058555 10 18410292472111365773", "21033648 144 18201723959997654959", "21033648 29 18200302359933893506", "21130935 74 18040434365424919323", "23559900 14 17835804093893319947", "23569914 2 17832943293070264445", "23576562 1 12679451003132917275", "2838139 119 18342171198093045558", "3918712 181 18337103472219306633", "4144715 1 18187938252721945739", "44249763 50 18059280042232740431", "5104073 3 17968093058958620099", "5109719 28 18339934795678912329", "6086070 43 17131536297863193690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73454, 10, -2 }, { 2311, 10, -2 }, { 408, 10, -2 }, { 15, 10, -1 }, { 564, 10, -2 }, { 325, 10, -2 }, { 15, 10, -2 }, { 1557, 10, -2 }, { -548, 10, -2 }, { 22, 10, -1 }, { 28, 10, -2 }, { -99, 10, -2 }, { -28, 10, -2 }, { 351, 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 { 1624127, 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 { 3881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 122, 80, 62, 52, 106, 38, 71, 104, 50, 102, 21, 109, 92, 87, 82, 3, 41, 75, 83, 54, 40, 66, 119, 103, 32, 45, 79, 117, 101, 98, 110, 60, 56, 14, 95, 77, 49, 105, 53, 37, 124, 30, 85, 86, 27, 8, 70, 88, 64, 115, 44, 96, 19, 125, 43, 118, 121, 108, 5, 22, 63, 89, 12, 17, 33, 116, 42, 114, 94, 48, 73, 111, 58, 76, 9, 55, 47, 72, 18, 46, 11, 61, 16, 36, 28, 90, 123, 78, 6, 26, 97, 68, 100, 81, 99, 112, 51, 23, 31, 67, 93, 10, 69, 39, 84, 65, 74, 57, 35, 24, 25, 107, 91, 113, 120, 20, 7, 29, 59, 13, 15, 4, 2 } } } } }, 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 { "55", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.57", "14 -0.57", "15 -0.44", "16 -0.55", "17 -0.39", "18 0.59", "19 -0.42", "2 -0.34", "20 -0.23", "21 0.68", "22 0.68", "23 0.68", "24 0.68", "25 0.74", "26 0.74", "27 0.57", "28 0.57", "29 0.12", "3 -0.34", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.2", "34 -0.15", "35 -0.15", "36 -0.02", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.15", "42 -0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 12, 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 { "7", "1 13 acceptor", "1 14 acceptor", "1 16 donor", "1 17 donor", "5 18 19 20 33 37 rings", "6 29 30 31 32 34 35 rings", "6 36 38 39 40 41 42 rings" } } }, count { heavy-atom 42, 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 12 } } }