PC-Compounds ::= { { id { id cid 60192356 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 21, 57, 20, 22, 28, 34, 10, 32, 12, 13, 20, 15, 17, 22, 16, 19, 24, 22, 30, 54, 33, 12, 13, 14, 15, 37, 38, 39, 40, 16, 18, 41, 42, 17, 21, 43, 19, 23, 26, 25, 44, 45, 27, 46, 47, 48, 49, 29, 50, 51, 28, 52, 28, 53, 31, 55, 56, 32, 33, 58, 59, 60, 35, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 21, bottom 16, below 43, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -30267, 10, -4 }, { 26119, 10, -4 }, { -29215, 10, -4 }, { 49877, 10, -4 }, { -66688, 10, -4 }, { 19355, 10, -4 }, { -15666, 10, -4 }, { 5966, 10, -4 }, { -37507, 10, -4 }, { -58602, 10, -4 }, { 7479, 10, -4 }, { 19291, 10, -4 }, { 7027, 10, -4 }, { 10702, 10, -4 }, { -4758, 10, -4 }, { 779, 10, -4 }, { -13298, 10, -4 }, { 22282, 10, -4 }, { 19034, 10, -4 }, { 27828, 10, -4 }, { -16259, 10, -4 }, { -27702, 10, -4 }, { 35164, 10, -4 }, { -1244, 10, -4 }, { 39777, 10, -4 }, { 28081, 10, -4 }, { 44295, 10, -4 }, { 40797, 10, -4 }, { 48572, 10, -4 }, { -47517, 10, -4 }, { 61155, 10, -4 }, { -59977, 10, -4 }, { -47206, 10, -4 }, { 45696, 10, -4 }, { -6717, 10, -3 }, { -36199, 10, -4 }, { 28523, 10, -4 }, { 1697, 10, -3 }, { -1203, 10, -4 }, { 8089, 10, -4 }, { -2434, 10, -4 }, { -7907, 10, -4 }, { -19946, 10, -4 }, { -11816, 10, -4 }, { -12652, 10, -4 }, { 38163, 10, -4 }, { 1377, 10, -4 }, { -12016, 10, -4 }, { 1647, 10, -4 }, { 45467, 10, -4 }, { 36308, 10, -4 }, { 24856, 10, -4 }, { 54217, 10, -4 }, { -38872, 10, -4 }, { 42917, 10, -4 }, { 51569, 10, -4 }, { -31961, 10, -4 }, { 58622, 10, -4 }, { 6716, 10, -3 }, { 67302, 10, -4 }, { 54143, 10, -4 }, { 43412, 10, -4 }, { 37415, 10, -4 }, { -65544, 10, -4 }, { -77935, 10, -4 }, { -63739, 10, -4 }, { -36272, 10, -4 }, { -37073, 10, -4 }, { -26471, 10, -4 } }, y { { -21414, 10, -4 }, { 38512, 10, -4 }, { 20693, 10, -4 }, { -39157, 10, -4 }, { 3439, 10, -4 }, { 24557, 10, -4 }, { 1991, 10, -4 }, { -2687, 10, -3 }, { 98, 10, -4 }, { 1302, 10, -3 }, { 9337, 10, -4 }, { 17744, 10, -4 }, { 18693, 10, -4 }, { -5455, 10, -4 }, { 101, 10, -2 }, { -1486, 10, -3 }, { -12721, 10, -4 }, { -11661, 10, -4 }, { -25219, 10, -4 }, { 33596, 10, -4 }, { -19828, 10, -4 }, { 8556, 10, -4 }, { -7445, 10, -4 }, { -39421, 10, -4 }, { 37189, 10, -4 }, { -34686, 10, -4 }, { -16818, 10, -4 }, { -30235, 10, -4 }, { 47249, 10, -4 }, { 3329, 10, -4 }, { 50787, 10, -4 }, { -2262, 10, -4 }, { 12773, 10, -4 }, { -52753, 10, -4 }, { -12678, 10, -4 }, { 21818, 10, -4 }, { 12391, 10, -4 }, { 24547, 10, -4 }, { 25901, 10, -4 }, { 13949, 10, -4 }, { 601, 10, -3 }, { 20482, 10, -4 }, { -16521, 10, -4 }, { -298, 10, -2 }, { -14155, 10, -4 }, { 2956, 10, -4 }, { -44624, 10, -4 }, { -37701, 10, -4 }, { -45393, 10, -4 }, { 28062, 10, -4 }, { 41364, 10, -4 }, { -4499, 10, -3 }, { -1349, 10, -3 }, { -8825, 10, -4 }, { 56448, 10, -4 }, { 43282, 10, -4 }, { -25886, 10, -4 }, { 55171, 10, -4 }, { 58052, 10, -4 }, { 41898, 10, -4 }, { -58437, 10, -4 }, { -57004, 10, -4 }, { -53925, 10, -4 }, { -22468, 10, -4 }, { -10703, 10, -4 }, { -13172, 10, -4 }, { 30777, 10, -4 }, { 25064, 10, -4 }, { 16905, 10, -4 } }, z { { -25881, 10, -4 }, { 15092, 10, -4 }, { -10692, 10, -4 }, { 14578, 10, -4 }, { 16981, 10, -4 }, { -1843, 10, -4 }, { -12744, 10, -4 }, { -3044, 10, -4 }, { -3898, 10, -4 }, { 22973, 10, -4 }, { -9285, 10, -4 }, { -14636, 10, -4 }, { 3046, 10, -4 }, { -5655, 10, -4 }, { -18582, 10, -4 }, { -7012, 10, -4 }, { -11516, 10, -4 }, { -37, 10, -3 }, { 1071, 10, -4 }, { 3947, 10, -4 }, { -24703, 10, -4 }, { -9104, 10, -4 }, { 3522, 10, -4 }, { -2468, 10, -4 }, { -4471, 10, -4 }, { 6027, 10, -4 }, { 8498, 10, -4 }, { 97, 10, -2 }, { 2767, 10, -4 }, { 5598, 10, -4 }, { -5038, 10, -4 }, { 6648, 10, -4 }, { 16004, 10, -4 }, { 1557, 10, -3 }, { -818, 10, -4 }, { 19738, 10, -4 }, { -16964, 10, -4 }, { -229, 10, -2 }, { 3341, 10, -4 }, { 12846, 10, -4 }, { -28485, 10, -4 }, { -20059, 10, -4 }, { -3686, 10, -4 }, { -2523, 10, -3 }, { -33346, 10, -4 }, { 2765, 10, -4 }, { 6783, 10, -4 }, { -242, 10, -3 }, { -11151, 10, -4 }, { -6574, 10, -4 }, { -1399, 10, -3 }, { 6781, 10, -4 }, { 11451, 10, -4 }, { -857, 10, -3 }, { 4709, 10, -4 }, { 12548, 10, -4 }, { -34347, 10, -4 }, { -14743, 10, -4 }, { 524, 10, -4 }, { -6776, 10, -4 }, { 19602, 10, -4 }, { 5736, 10, -4 }, { 22644, 10, -4 }, { 379, 10, -3 }, { -956, 10, -4 }, { -11199, 10, -4 }, { 13454, 10, -4 }, { 30165, 10, -4 }, { 18705, 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 "0396766400000001" }, { 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 { 913106, 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 { 71233, 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 { "10006869 2 18129380578841132455", "10369192 42 11382669418158347323", "11285246 1 11318312824503722424", "11763715 3 16481577711506524646", "12422481 6 17697309621062063874", "12633257 1 18264502710852175451", "13140716 1 18410855503457981039", "13540713 4 17895178975379999117", "13540713 5 18201143464543413791", "13782708 43 17168711804143478755", "14028597 1 18131358522623270200", "14114211 68 17968963954283394198", "14444916 359 18263086669015081172", "14725015 67 15890259868916357545", "14739800 52 17774432923098945489", "14790565 3 18191859231899184188", "14849402 71 18411144636308587376", "14955137 171 18267870479975331790", "15347590 135 17897153638645938354", "15927050 60 18195809789687879238", "16090146 7 17612582732815616572", "19319366 153 18267591388542284253", "20642791 268 18057891243045604743", "20739085 24 17770794407141535983", "21796203 349 18193574280426782426", "21927370 108 18120936097637731850", "23559900 14 17676491606104877013", "244849 19 17531511115009577965", "25147074 1 18129932507375215879", "38570 142 18198640997464014308", "392239 28 17974011648124975499", "4149490 64 18333737936552802947", "44802255 64 10949469550755572578", "4516262 110 18266452294796550125", "5104073 3 18339942463118617625", "563151 40 18120665888091238844", "563151 74 18264219160857453145", "59755656 520 18129105704453962109", "6703917 75 17903089063857063892", "9896288 288 17834122213899528450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68661, 10, -2 }, { 1367, 10, -2 }, { 699, 10, -2 }, { 192, 10, -2 }, { 1497, 10, -2 }, { 7, 10, -2 }, { 23, 10, -2 }, { 543, 10, -2 }, { -739, 10, -2 }, { -175, 10, -1 }, { -215, 10, -2 }, { 206, 10, -2 }, { -26, 10, -2 }, { -425, 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 { 1482254, 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 { 3816, 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, 90, 20, 45, 36, 52, 100, 48, 67, 53, 37, 93, 86, 74, 34, 16, 102, 61, 81, 42, 84, 77, 41, 24, 51, 65, 46, 26, 78, 85, 72, 73, 101, 54, 9, 59, 28, 40, 49, 47, 33, 21, 82, 95, 57, 94, 3, 23, 5, 66, 76, 103, 35, 17, 75, 55, 104, 99, 14, 80, 97, 87, 88, 31, 2, 15, 92, 96, 12, 11, 68, 83, 39, 25, 98, 43, 30, 62, 22, 29, 56, 19, 60, 10, 69, 70, 8, 89, 58, 27, 32, 71, 7, 64, 50, 13, 79, 63, 38, 18, 44, 4, 6, 91 } } } } }, 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 { "38", "1 -0.68", "10 -0.41", "11 0.16", "12 0.22", "13 0.22", "14 -0.16", "15 0.3", "16 -0.33", "17 0.48", "19 -0.15", "2 -0.57", "20 0.57", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 0.06", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.57", "30 0.06", "32 -0.04", "33 0.11", "34 0.28", "35 0.18", "36 0.18", "4 -0.36", "46 0.15", "5 -0.02", "52 0.15", "53 0.15", "54 0.37", "57 0.4", "6 -0.51", "7 -0.66", "8 0.05", "9 -0.49" } }, { 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 { 92, 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 { "14", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 8 cation", "1 9 donor", "4 6 11 12 13 rings", "5 5 10 30 32 33 rings", "5 8 14 16 18 19 rings", "6 18 19 23 26 27 28 rings", "6 7 11 14 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }