PC-Compounds ::= { { id { id cid 54679406 }, 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, 70, 71 }, element { o, o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38 }, aid2 { 15, 47, 17, 48, 19, 20, 56, 23, 57, 22, 30, 71, 31, 16, 28, 29, 31, 34, 60, 34, 35, 36, 14, 15, 16, 39, 14, 17, 18, 40, 41, 42, 19, 20, 22, 43, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 44, 45, 46, 32, 49, 50, 51, 52, 53, 54, 55, 33, 33, 58, 59, 61, 62, 37, 63, 64, 38, 65, 66, 38, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, single, single, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 40, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 12, bottom 22, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 13, bottom 21, below 26, parity clockwise, 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, 70, 71 }, conformers { { x { { 34719, 10, -4 }, { 4385, 10, -4 }, { 15544, 10, -4 }, { 9122, 10, -4 }, { -12861, 10, -4 }, { 23665, 10, -4 }, { -36685, 10, -4 }, { 12281, 10, -4 }, { 46269, 10, -4 }, { -6244, 10, -4 }, { -29351, 10, -4 }, { 27939, 10, -4 }, { 10446, 10, -4 }, { 167, 10, -2 }, { 23364, 10, -4 }, { 33766, 10, -4 }, { 235, 10, -4 }, { 4659, 10, -4 }, { 14712, 10, -4 }, { 15743, 10, -4 }, { -14156, 10, -4 }, { 24105, 10, -4 }, { -8417, 10, -4 }, { 15542, 10, -4 }, { -18305, 10, -4 }, { 625, 10, -4 }, { -23596, 10, -4 }, { 51519, 10, -4 }, { 56071, 10, -4 }, { -31717, 10, -4 }, { 7217, 10, -4 }, { -36854, 10, -4 }, { -40898, 10, -4 }, { -16213, 10, -4 }, { -40059, 10, -4 }, { -32851, 10, -4 }, { -52582, 10, -4 }, { -47839, 10, -4 }, { 3549, 10, -3 }, { 18807, 10, -4 }, { 8941, 10, -4 }, { 2117, 10, -3 }, { 35258, 10, -4 }, { -2393, 10, -4 }, { -5995, 10, -4 }, { 10675, 10, -4 }, { 31706, 10, -4 }, { 13257, 10, -4 }, { -20673, 10, -4 }, { 61601, 10, -4 }, { 45705, 10, -4 }, { 52209, 10, -4 }, { 65901, 10, -4 }, { 57297, 10, -4 }, { 53781, 10, -4 }, { 4689, 10, -4 }, { -5357, 10, -4 }, { -43997, 10, -4 }, { -51277, 10, -4 }, { -9317, 10, -4 }, { -15286, 10, -4 }, { -13893, 10, -4 }, { -39066, 10, -4 }, { -40384, 10, -4 }, { -27685, 10, -4 }, { -30868, 10, -4 }, { -60157, 10, -4 }, { -5702, 10, -3 }, { -49955, 10, -4 }, { -52921, 10, -4 }, { -46152, 10, -4 } }, y { { 903, 10, -4 }, { -3743, 10, -3 }, { -13744, 10, -4 }, { 14859, 10, -4 }, { -10628, 10, -4 }, { 21827, 10, -4 }, { -9671, 10, -4 }, { 42163, 10, -4 }, { 9201, 10, -4 }, { 28554, 10, -4 }, { 33067, 10, -4 }, { -7374, 10, -4 }, { -25909, 10, -4 }, { -14966, 10, -4 }, { -1638, 10, -4 }, { 3621, 10, -4 }, { -35403, 10, -4 }, { -18937, 10, -4 }, { -11787, 10, -4 }, { 11444, 10, -4 }, { -30307, 10, -4 }, { 15224, 10, -4 }, { -17395, 10, -4 }, { 19026, 10, -4 }, { -21961, 10, -4 }, { -49273, 10, -4 }, { -34505, 10, -4 }, { 1921, 10, -3 }, { -1422, 10, -4 }, { -17743, 10, -4 }, { 31161, 10, -4 }, { -30304, 10, -4 }, { -21894, 10, -4 }, { 39011, 10, -4 }, { 4303, 10, -3 }, { 23626, 10, -4 }, { 34566, 10, -4 }, { 21798, 10, -4 }, { -1509, 10, -3 }, { -32201, 10, -4 }, { -8039, 10, -4 }, { -19466, 10, -4 }, { -607, 10, -4 }, { -48866, 10, -4 }, { -56348, 10, -4 }, { -53624, 10, -4 }, { 5335, 10, -4 }, { -41413, 10, -4 }, { -41173, 10, -4 }, { 22298, 10, -4 }, { 2848, 10, -3 }, { 15501, 10, -4 }, { 2882, 10, -4 }, { -7836, 10, -4 }, { -7641, 10, -4 }, { 23411, 10, -4 }, { -843, 10, -3 }, { -33608, 10, -4 }, { -18686, 10, -4 }, { 19075, 10, -4 }, { 44316, 10, -4 }, { 46067, 10, -4 }, { 49972, 10, -4 }, { 48838, 10, -4 }, { 14017, 10, -4 }, { 27781, 10, -4 }, { 39788, 10, -4 }, { 32112, 10, -4 }, { 13155, 10, -4 }, { 20213, 10, -4 }, { -805, 10, -3 } }, z { { 19739, 10, -4 }, { -21577, 10, -4 }, { 31218, 10, -4 }, { 21994, 10, -4 }, { 24533, 10, -4 }, { -22962, 10, -4 }, { 13583, 10, -4 }, { -3713, 10, -4 }, { -6158, 10, -4 }, { -3, 10, -4 }, { 1524, 10, -4 }, { -2211, 10, -4 }, { -1077, 10, -4 }, { -9903, 10, -4 }, { 11469, 10, -4 }, { -11246, 10, -4 }, { -8026, 10, -4 }, { 10841, 10, -4 }, { 19129, 10, -4 }, { 103, 10, -2 }, { -7313, 10, -4 }, { -12571, 10, -4 }, { 13348, 10, -4 }, { -862, 10, -4 }, { 3326, 10, -4 }, { -1316, 10, -4 }, { -16889, 10, -4 }, { -15426, 10, -4 }, { -3987, 10, -4 }, { 3727, 10, -4 }, { -1701, 10, -4 }, { -16216, 10, -4 }, { -5938, 10, -4 }, { -441, 10, -4 }, { 1424, 10, -4 }, { -9085, 10, -4 }, { -331, 10, -4 }, { -7205, 10, -4 }, { -286, 10, -4 }, { 2328, 10, -4 }, { -13403, 10, -4 }, { -1885, 10, -3 }, { -21287, 10, -4 }, { 9208, 10, -4 }, { -6459, 10, -4 }, { -1839, 10, -4 }, { 27858, 10, -4 }, { -21455, 10, -4 }, { -24965, 10, -4 }, { -12391, 10, -4 }, { -15266, 10, -4 }, { -25719, 10, -4 }, { -1694, 10, -4 }, { -12794, 10, -4 }, { 4704, 10, -4 }, { 2075, 10, -3 }, { 30284, 10, -4 }, { -23697, 10, -4 }, { -5552, 10, -4 }, { 1948, 10, -4 }, { -9995, 10, -4 }, { 7618, 10, -4 }, { -702, 10, -3 }, { 10695, 10, -4 }, { -8228, 10, -4 }, { -19051, 10, -4 }, { -6261, 10, -4 }, { 9389, 10, -4 }, { -807, 10, -4 }, { -1677, 10, -3 }, { 12073, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342576E00000001" }, { 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 { 1116071, 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 { 91507, 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 { "10483366 6 17835256549438762726", "11513181 2 18341897359378647454", "11578080 2 18058146433223183464", "12156800 1 18267839796981975744", "12293681 4 17898866891855671402", "12788726 201 18336541741724516605", "13122387 1 17618214006450923245", "1361 2 18124025738265366061", "14114211 80 18057335989816223577", "15297060 5 18200313208399122233", "15664445 248 16538477648771422663", "15968369 153 18270108158817294761", "17921350 177 17679295265870916021", "19319366 153 17749953245936483329", "19930381 70 16177637754014885631", "20764821 26 18267580217853911487", "20775438 99 17981302527567555719", "21857420 4 16904048442547856263", "23559900 14 17111847068467824837", "238 59 17616548254518485049", "3052486 1 18336253609432822960", "3388396 114 17619912098854364701", "35225 105 18335968810330767349", "354706 35 17827896470063163557", "4066623 53 18053653965354984957", "463206 1 15887446218343821733", "5171179 24 18128253600401931504", "5776283 40 17836665023474864358", "5895379 119 18338783581044838163", "59444896 2 17968645069904288104", "6287921 2 17549815591547677725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72012, 10, -2 }, { 865, 10, -2 }, { 687, 10, -2 }, { 203, 10, -2 }, { 107, 10, -2 }, { 24, 10, -2 }, { -87, 10, -2 }, { 688, 10, -2 }, { 26, 10, -1 }, { 669, 10, -2 }, { 226, 10, -2 }, { -107, 10, -2 }, { -89, 10, -2 }, { -143, 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 { 1576943, 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 { 3856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 40, 82, 25, 50, 57, 56, 34, 9, 80, 64, 4, 37, 30, 70, 11, 46, 60, 18, 28, 35, 12, 49, 68, 2, 81, 33, 10, 39, 36, 16, 83, 77, 43, 45, 14, 62, 51, 44, 7, 24, 52, 5, 29, 61, 69, 3, 75, 20, 38, 17, 41, 23, 79, 76, 21, 32, 59, 6, 13, 31, 63, 78, 48, 8, 65, 15, 26, 47, 66, 53, 74, 27, 67, 58, 72, 19, 73, 22, 55, 54, 71 } } } } }, 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 { "42", "1 -0.68", "10 -0.73", "11 -0.81", "13 0.14", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "25 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.57", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "34 0.57", "35 0.27", "36 0.27", "4 -0.53", "47 0.4", "48 0.4", "49 0.15", "5 -0.53", "56 0.45", "57 0.45", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "7 -0.53", "71 0.45", "8 -0.57", "9 -0.81" } }, { 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 { 66, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "5 11 35 36 37 38 rings", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }