PC-Compounds ::= { { id { id cid 1939021 }, 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 }, element { s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 15, 25, 28, 12, 24, 29, 16, 30, 31, 30, 11, 12, 15, 15, 16, 35, 12, 14, 16, 17, 18, 14, 20, 21, 32, 22, 33, 23, 34, 22, 23, 27, 24, 36, 26, 37, 38, 39, 25, 26, 40, 41, 42, 43, 30, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 16, right 14, rtop 32, rbottom 13, parity opposite, type planar } }, 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 }, conformers { { x { { 38312, 10, -4 }, { -52572, 10, -4 }, { 30579, 10, -4 }, { -39502, 10, -4 }, { -5917, 10, -4 }, { -76308, 10, -4 }, { -76352, 10, -4 }, { 34508, 10, -4 }, { 15726, 10, -4 }, { 11759, 10, -4 }, { 4873, 10, -3 }, { 2639, 10, -3 }, { -10991, 10, -4 }, { 3256, 10, -4 }, { 29553, 10, -4 }, { 6102, 10, -4 }, { 55271, 10, -4 }, { 55578, 10, -4 }, { 76045, 10, -4 }, { -18558, 10, -4 }, { -1779, 10, -3 }, { 69019, 10, -4 }, { 69326, 10, -4 }, { -3245, 10, -3 }, { -3901, 10, -3 }, { -3168, 10, -3 }, { 90746, 10, -4 }, { -57833, 10, -4 }, { -4178, 10, -3 }, { -71132, 10, -4 }, { -89026, 10, -4 }, { 6885, 10, -4 }, { 49867, 10, -4 }, { 50414, 10, -4 }, { 12219, 10, -4 }, { -13556, 10, -4 }, { -12255, 10, -4 }, { 74137, 10, -4 }, { 74687, 10, -4 }, { -36659, 10, -4 }, { 92719, 10, -4 }, { 95398, 10, -4 }, { 95628, 10, -4 }, { -59321, 10, -4 }, { -51142, 10, -4 }, { -32275, 10, -4 }, { -47413, 10, -4 }, { -47647, 10, -4 }, { -88279, 10, -4 }, { -92007, 10, -4 }, { -96538, 10, -4 } }, y { { -31709, 10, -4 }, { 9116, 10, -4 }, { 17931, 10, -4 }, { 14013, 10, -4 }, { -12117, 10, -4 }, { -17471, 10, -4 }, { 1616, 10, -4 }, { -4798, 10, -4 }, { -19373, 10, -4 }, { 3858, 10, -4 }, { -2374, 10, -4 }, { 658, 10, -3 }, { 12851, 10, -4 }, { 14119, 10, -4 }, { -17907, 10, -4 }, { -9695, 10, -4 }, { 1031, 10, -4 }, { -3499, 10, -4 }, { 2282, 10, -4 }, { 14046, 10, -4 }, { 10367, 10, -4 }, { 3375, 10, -4 }, { -1156, 10, -4 }, { 12799, 10, -4 }, { 10338, 10, -4 }, { 9121, 10, -4 }, { 4781, 10, -4 }, { -3255, 10, -4 }, { 2086, 10, -4 }, { -5752, 10, -4 }, { -21207, 10, -4 }, { 243, 10, -2 }, { 192, 10, -3 }, { -6161, 10, -4 }, { -28805, 10, -4 }, { 15976, 10, -4 }, { 9407, 10, -4 }, { 6066, 10, -4 }, { -2022, 10, -4 }, { 7286, 10, -4 }, { 15354, 10, -4 }, { 211, 10, -3 }, { -1247, 10, -4 }, { -2545, 10, -4 }, { -11577, 10, -4 }, { -227, 10, -3 }, { -5189, 10, -4 }, { 4666, 10, -4 }, { -22606, 10, -4 }, { -30684, 10, -4 }, { -13628, 10, -4 } }, z { { 6932, 10, -4 }, { -4548, 10, -4 }, { -4207, 10, -4 }, { 19489, 10, -4 }, { -848, 10, -4 }, { -7423, 10, -4 }, { 5559, 10, -4 }, { 367, 10, -4 }, { 1845, 10, -4 }, { -1869, 10, -4 }, { 86, 10, -4 }, { -1908, 10, -4 }, { -3649, 10, -4 }, { -3389, 10, -4 }, { 2666, 10, -4 }, { -341, 10, -4 }, { 1182, 10, -3 }, { -1191, 10, -3 }, { -447, 10, -4 }, { 8153, 10, -4 }, { -15714, 10, -4 }, { 1155, 10, -3 }, { -12178, 10, -4 }, { 7897, 10, -4 }, { -4166, 10, -4 }, { -1597, 10, -3 }, { -736, 10, -4 }, { -931, 10, -3 }, { 26969, 10, -4 }, { -2698, 10, -4 }, { -2023, 10, -4 }, { -4544, 10, -4 }, { 21203, 10, -4 }, { -2109, 10, -3 }, { 3287, 10, -4 }, { 17629, 10, -4 }, { -25034, 10, -4 }, { 20753, 10, -4 }, { -21592, 10, -4 }, { -25451, 10, -4 }, { -2762, 10, -4 }, { 8815, 10, -4 }, { -8469, 10, -4 }, { -20131, 10, -4 }, { -6819, 10, -4 }, { 3021, 10, -3 }, { 21044, 10, -4 }, { 35827, 10, -4 }, { 8803, 10, -4 }, { -6588, 10, -4 }, { -4438, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001D964D00000001" }, { 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 { 1318624, 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 { 50762, 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 17748828523525626616", "10162869 55 16877660197614057830", "10674148 151 11167941359948067686", "11135609 99 18270118062901376255", "11724838 91 17894910724728547710", "12236239 1 17917990533972168220", "12373685 5 16443056205678865922", "12596602 18 17632296739830324081", "13692114 37 18337666529325299514", "13914758 101 11963390747590433237", "14849402 71 17703505605888149576", "14856354 85 15410606004279543221", "14933364 13 16200431356330076800", "15064981 113 13768201632671104187", "15142383 8 10592043570498563822", "15728490 51 18342173393000954631", "1577012 14 18200593592801948313", "18335252 98 18060139842892578390", "18608769 82 18410852196122172894", 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59664, 10, -2 }, { 2513, 10, -2 }, { 208, 10, -2 }, { 145, 10, -2 }, { 685, 10, -2 }, { 156, 10, -2 }, { 66, 10, -2 }, { 654, 10, -2 }, { -125, 10, -2 }, { 68, 10, -2 }, { 8, 10, -2 }, { 128, 10, -2 }, { -32, 10, -2 }, { -85, 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 { 1273664, 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 { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 8, 11, 13, 15, 5, 12, 9, 2, 4, 3, 10, 6, 7 } } } } }, 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 -0.38", "10 0.03", "11 0.12", "12 0.62", "13 0.03", "14 -0.18", "15 0.5", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.14", "28 0.34", "29 0.28", "3 -0.57", "30 0.66", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.24", "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 { 74, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 donor", "6 11 17 18 19 22 23 rings", "6 13 20 21 24 25 26 rings", "6 8 9 10 12 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }