PC-Compounds ::= { { id { id cid 57383415 }, 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 }, element { s, 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, 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, 1, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 18, 20, 15, 24, 8, 9, 13, 14, 15, 44, 16, 24, 25, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 42, 43, 17, 18, 19, 19, 21, 23, 45, 22, 26, 23, 46, 24, 27, 47, 48, 49, 50, 28, 51, 29, 52, 29, 53, 54 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 3, top 18, bottom 20, below -1, parity any, 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 }, conformers { { x { { -39456, 10, -4 }, { 19516, 10, -4 }, { -41172, 10, -4 }, { -47238, 10, -4 }, { 62229, 10, -4 }, { 26014, 10, -4 }, { -26657, 10, -4 }, { 70871, 10, -4 }, { 64027, 10, -4 }, { 85617, 10, -4 }, { 78548, 10, -4 }, { 88132, 10, -4 }, { 48212, 10, -4 }, { 39931, 10, -4 }, { 16585, 10, -4 }, { -18573, 10, -4 }, { 301, 10, -3 }, { -23158, 10, -4 }, { -531, 10, -3 }, { -47679, 10, -4 }, { -1687, 10, -4 }, { -47038, 10, -4 }, { -14662, 10, -4 }, { -4034, 10, -3 }, { -19853, 10, -4 }, { -54785, 10, -4 }, { -535, 10, -2 }, { -61118, 10, -4 }, { -60468, 10, -4 }, { 69584, 10, -4 }, { 68183, 10, -4 }, { 6106, 10, -3 }, { 57886, 10, -4 }, { 88668, 10, -4 }, { 9181, 10, -3 }, { 81103, 10, -4 }, { 79732, 10, -4 }, { 86726, 10, -4 }, { 98499, 10, -4 }, { 47289, 10, -4 }, { 44141, 10, -4 }, { 40387, 10, -4 }, { 43405, 10, -4 }, { 23395, 10, -4 }, { -1449, 10, -4 }, { 431, 10, -3 }, { -17982, 10, -4 }, { -15551, 10, -4 }, { -12078, 10, -4 }, { -26928, 10, -4 }, { -55498, 10, -4 }, { -53155, 10, -4 }, { -66583, 10, -4 }, { -65435, 10, -4 } }, y { { 12186, 10, -4 }, { -8489, 10, -4 }, { 27082, 10, -4 }, { -27006, 10, -4 }, { 3739, 10, -4 }, { 12077, 10, -4 }, { -15975, 10, -4 }, { 1812, 10, -4 }, { -7099, 10, -4 }, { 13, 10, -2 }, { -7905, 10, -4 }, { -9512, 10, -4 }, { 4682, 10, -4 }, { 11138, 10, -4 }, { 2076, 10, -4 }, { -4479, 10, -4 }, { 4404, 10, -4 }, { 8752, 10, -4 }, { -6399, 10, -4 }, { 5965, 10, -4 }, { 17377, 10, -4 }, { -7663, 10, -4 }, { 19551, 10, -4 }, { -17416, 10, -4 }, { -27516, 10, -4 }, { 14536, 10, -4 }, { -12686, 10, -4 }, { 953, 10, -3 }, { -4062, 10, -4 }, { 10157, 10, -4 }, { -739, 10, -3 }, { -16759, 10, -4 }, { -5518, 10, -4 }, { 11046, 10, -4 }, { -592, 10, -4 }, { 1189, 10, -4 }, { -16335, 10, -4 }, { -19395, 10, -4 }, { -9021, 10, -4 }, { 11029, 10, -4 }, { -5123, 10, -4 }, { 558, 10, -3 }, { 21345, 10, -4 }, { 20239, 10, -4 }, { -1648, 10, -3 }, { 26091, 10, -4 }, { 29826, 10, -4 }, { -33607, 10, -4 }, { -24238, 10, -4 }, { -3375, 10, -3 }, { 25182, 10, -4 }, { -23285, 10, -4 }, { 1625, 10, -3 }, { -7948, 10, -4 } }, z { { -15312, 10, -4 }, { 11426, 10, -4 }, { -15161, 10, -4 }, { -9997, 10, -4 }, { -244, 10, -4 }, { 291, 10, -3 }, { -9443, 10, -4 }, { -11974, 10, -4 }, { 9517, 10, -4 }, { -794, 10, -3 }, { 14253, 10, -4 }, { 2507, 10, -4 }, { -4316, 10, -4 }, { 6696, 10, -4 }, { 5552, 10, -4 }, { -6435, 10, -4 }, { 882, 10, -4 }, { -8145, 10, -4 }, { -209, 10, -3 }, { -615, 10, -4 }, { -608, 10, -4 }, { 2404, 10, -4 }, { -5176, 10, -4 }, { -646, 10, -3 }, { -15365, 10, -4 }, { 7876, 10, -4 }, { 13775, 10, -4 }, { 19264, 10, -4 }, { 22217, 10, -4 }, { -18975, 10, -4 }, { -17328, 10, -4 }, { 5217, 10, -4 }, { 18434, 10, -4 }, { -3922, 10, -4 }, { -16781, 10, -4 }, { 1984, 10, -3 }, { 21154, 10, -4 }, { -204, 10, -3 }, { 6013, 10, -4 }, { -13235, 10, -4 }, { -7122, 10, -4 }, { 16099, 10, -4 }, { 8656, 10, -4 }, { -2512, 10, -4 }, { -733, 10, -4 }, { 1841, 10, -4 }, { -6429, 10, -4 }, { -7355, 10, -4 }, { -22338, 10, -4 }, { -20916, 10, -4 }, { 5816, 10, -4 }, { 1617, 10, -3 }, { 25818, 10, -4 }, { 31059, 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 "036B99F700000001" }, { 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 { 871891, 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 { 45692, 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 { "10165383 225 18131074801926503545", "10299344 5 18334860524253285162", "10554248 39 10952057749782831192", "11135926 11 18342452608925133534", "11524674 6 16988841704949585158", "11973863 73 18188203205243759946", "12082328 90 16877659042099088812", "12104220 1 17775008963901792497", "12166972 35 17022626390484037532", "12236239 1 17748824099466744764", "13914758 101 14476962268510968096", "14444916 359 18271817800013449902", "14856354 85 17749677384603483955", "15021287 119 18259989300849646421", "15183329 4 18410567388746478886", "15352257 5 18408323285588346418", "1577012 14 17313098623847875020", "17093844 174 15841830053740206351", "18608769 82 18040441005485673210", "20105231 36 18335994099182900618", "21150785 3 14996285825625253656", "21267235 1 18335137643853667303", "23035841 295 18411418419172723112", "23522609 53 18194146168239347028", "23559900 14 18058998601742524952", "2838139 119 14333132957858887979", "4093350 32 15984833584522336726", "4325135 7 16008752419990275721", "444769 64 18413109463302501986", "44802255 64 15430301501166678191", "5104073 3 18059284495902603064", "5381727 24 17203894068294151403", "6009941 240 16917355839572580466", "7226269 152 16917074343379126329", "999808 66 17894635859004762370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 2393, 10, -2 }, { 22, 10, -1 }, { 162, 10, -2 }, { 5528, 10, -2 }, { 51, 10, -2 }, { -35, 10, -2 }, { 346, 10, -2 }, { -595, 10, -2 }, { -356, 10, -2 }, { 95, 10, -2 }, { -195, 10, -2 }, { 18, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1206521, 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 { 3164, 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, 9, 116, 24, 114, 64, 102, 108, 54, 132, 52, 56, 115, 78, 45, 110, 79, 106, 135, 88, 97, 60, 39, 66, 99, 12, 121, 51, 32, 57, 84, 63, 3, 123, 119, 93, 129, 76, 111, 59, 89, 118, 17, 95, 92, 35, 103, 82, 130, 16, 71, 128, 109, 107, 81, 75, 31, 85, 96, 61, 50, 36, 100, 37, 15, 28, 5, 87, 101, 26, 40, 62, 20, 22, 125, 11, 80, 34, 42, 47, 105, 44, 83, 6, 55, 122, 49, 133, 18, 10, 65, 134, 58, 73, 30, 41, 25, 33, 72, 113, 19, 104, 127, 77, 48, 2, 91, 98, 68, 124, 14, 74, 7, 53, 67, 29, 120, 43, 112, 136, 69, 90, 86, 38, 8, 27, 70, 23, 13, 117, 21, 131, 46, 4, 94, 126 } } } } }, 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 { "34", "1 0.37", "13 0.27", "14 0.3", "15 0.54", "16 0.12", "17 0.09", "18 0.06", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 0.09", "23 -0.15", "24 0.54", "25 0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.5", "4 -0.57", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 -0.48", "8 0.27", "9 0.27" } }, { 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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 16 17 18 19 21 23 rings", "6 20 22 26 27 28 29 rings", "6 5 8 9 10 11 12 rings", "7 1 7 16 18 20 22 24 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }