PC-Compounds ::= { { id { id cid 68737389 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 12, 25, 32, 33, 8, 9, 12, 10, 11, 13, 13, 21, 25, 28, 54, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 16, 15, 42, 43, 17, 19, 18, 44, 22, 45, 20, 46, 24, 47, 21, 25, 48, 23, 26, 24, 27, 49, 30, 50, 31, 51, 29, 52, 53, 32, 55, 56, 31, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -38028, 10, -4 }, { 7244, 10, -3 }, { 97975, 10, -4 }, { -17727, 10, -4 }, { 11127, 10, -4 }, { 32417, 10, -4 }, { 73262, 10, -4 }, { -10181, 10, -4 }, { -986, 10, -3 }, { 4114, 10, -4 }, { 3214, 10, -4 }, { -3166, 10, -3 }, { 24974, 10, -4 }, { -3904, 10, -3 }, { -53825, 10, -4 }, { 30258, 10, -4 }, { -60337, 10, -4 }, { 44067, 10, -4 }, { -6107, 10, -3 }, { 52059, 10, -4 }, { 458, 10, -2 }, { -74204, 10, -4 }, { -81571, 10, -4 }, { -74853, 10, -4 }, { 6651, 10, -3 }, { -80922, 10, -4 }, { -95439, 10, -4 }, { 8758, 10, -3 }, { 94913, 10, -4 }, { -94705, 10, -4 }, { -10195, 10, -3 }, { 90512, 10, -4 }, { 9415, 10, -3 }, { -10071, 10, -4 }, { -15277, 10, -4 }, { -7831, 10, -4 }, { -15741, 10, -4 }, { 93, 10, -2 }, { 4015, 10, -4 }, { 8687, 10, -4 }, { 1016, 10, -4 }, { -36349, 10, -4 }, { -36072, 10, -4 }, { 242, 10, -2 }, { -54585, 10, -4 }, { 48416, 10, -4 }, { -56106, 10, -4 }, { 51275, 10, -4 }, { -80314, 10, -4 }, { -75462, 10, -4 }, { -101302, 10, -4 }, { 89471, 10, -4 }, { 91211, 10, -4 }, { 68025, 10, -4 }, { 93344, 10, -4 }, { 105718, 10, -4 }, { -9978, 10, -3 }, { -11268, 10, -3 }, { 92318, 10, -4 }, { 79836, 10, -4 }, { 100222, 10, -4 }, { 83609, 10, -4 }, { 95946, 10, -4 } }, y { { 6802, 10, -4 }, { 20702, 10, -4 }, { -27937, 10, -4 }, { 4267, 10, -4 }, { 6436, 10, -4 }, { -2843, 10, -4 }, { 3844, 10, -4 }, { 149, 10, -3 }, { 7161, 10, -4 }, { -3159, 10, -4 }, { 14306, 10, -4 }, { 4377, 10, -4 }, { 7817, 10, -4 }, { 1234, 10, -4 }, { 1288, 10, -4 }, { 20192, 10, -4 }, { -10466, 10, -4 }, { 21726, 10, -4 }, { 13065, 10, -4 }, { 10989, 10, -4 }, { -974, 10, -4 }, { -1058, 10, -3 }, { 1395, 10, -4 }, { 13132, 10, -4 }, { 12275, 10, -4 }, { -22318, 10, -4 }, { 128, 10, -3 }, { 4081, 10, -4 }, { -5377, 10, -4 }, { -22251, 10, -4 }, { -10474, 10, -4 }, { -1988, 10, -3 }, { -41599, 10, -4 }, { 10808, 10, -4 }, { -6065, 10, -4 }, { -2461, 10, -4 }, { 1318, 10, -3 }, { -4309, 10, -4 }, { -12952, 10, -4 }, { 15817, 10, -4 }, { 24135, 10, -4 }, { 8567, 10, -4 }, { -8657, 10, -4 }, { 28749, 10, -4 }, { -19626, 10, -4 }, { 31372, 10, -4 }, { 22287, 10, -4 }, { -9927, 10, -4 }, { 22453, 10, -4 }, { -31639, 10, -4 }, { 10369, 10, -4 }, { 1309, 10, -4 }, { 1431, 10, -3 }, { -2538, 10, -4 }, { -2292, 10, -4 }, { -4642, 10, -4 }, { -31397, 10, -4 }, { -10428, 10, -4 }, { -23256, 10, -4 }, { -20929, 10, -4 }, { -47302, 10, -4 }, { -42801, 10, -4 }, { -45492, 10, -4 } }, z { { -13766, 10, -4 }, { -6614, 10, -4 }, { -5614, 10, -4 }, { -2748, 10, -4 }, { -1857, 10, -4 }, { 2431, 10, -4 }, { 9287, 10, -4 }, { 9495, 10, -4 }, { -1471, 10, -3 }, { 671, 10, -3 }, { -11357, 10, -4 }, { -3487, 10, -4 }, { -1277, 10, -4 }, { 9296, 10, -4 }, { 6988, 10, -4 }, { -4584, 10, -4 }, { 3233, 10, -4 }, { -4053, 10, -4 }, { 8577, 10, -4 }, { -282, 10, -4 }, { 2833, 10, -4 }, { 1017, 10, -4 }, { 2634, 10, -4 }, { 6418, 10, -4 }, { 37, 10, -3 }, { -2768, 10, -4 }, { 416, 10, -4 }, { 11244, 10, -4 }, { 1826, 10, -4 }, { -4929, 10, -4 }, { -3341, 10, -4 }, { 341, 10, -3 }, { -4796, 10, -4 }, { 15281, 10, -4 }, { 15521, 10, -4 }, { -19573, 10, -4 }, { -21719, 10, -4 }, { 16306, 10, -4 }, { 1773, 10, -4 }, { -20744, 10, -4 }, { -7011, 10, -4 }, { 16986, 10, -4 }, { 12952, 10, -4 }, { -7351, 10, -4 }, { 1989, 10, -4 }, { -653, 10, -3 }, { 1148, 10, -3 }, { 5588, 10, -4 }, { 7713, 10, -4 }, { -4069, 10, -4 }, { 1599, 10, -4 }, { 21669, 10, -4 }, { 9777, 10, -4 }, { 15182, 10, -4 }, { -859, 10, -3 }, { 3565, 10, -4 }, { -7853, 10, -4 }, { -5025, 10, -4 }, { 13682, 10, -4 }, { 1166, 10, -4 }, { -11877, 10, -4 }, { -7482, 10, -4 }, { 5272, 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 "0418D96D00000001" }, { 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 { 984674, 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 { 45698, 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 16845856810927467933", "10168742 298 16153713094386650938", "10299344 5 18409729599751783077", "10580692 12 18409730652087427072", "11211813 74 8502367833557337326", "11315181 36 18412267268847721521", "11408170 108 18409452466180523971", "11638347 137 18272651243012061114", "11966995 178 9727635017323045034", "12013929 2 18333729105514200117", "12089408 11 18413111684122626609", "12539745 222 18272653402912015961", "13947934 56 18271527494884288561", "13947947 74 11455893559857963422", "13974486 7 17556006237894062455", "14040221 8 14201392764052396807", "14117953 113 16950285113608028370", "14202775 3 18335143124412149403", "14251764 46 18202283627693643912", "15065858 18 18413102866269736529", "15247644 1 18410574006637948066", "15461852 350 18342463686141239493", "15510794 2 18343022176900671359", "15840311 113 18114746036078307772", "16067689 302 18339361865245667294", "19301679 30 18129666284602962516", "20105231 36 18334575703972324174", "21095086 128 18410855473028887952", "21102433 48 18202559614625947183", "21267235 1 18040997328800785884", "21362267 20 18272367624848118799", "21362267 313 18060146392849612584", "232437 2 18411138047512016698", "335352 9 17894352202981282424", "3525247 94 18272649056399583951", "4625314 4 18187646950421613997", "59521270 166 16877932829559217007", "6081469 158 15791723109976413548", "6201320 215 17702949102538383705", "67123 10 18341894121152341737", "9663363 56 15502366867871961700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 4197, 10, -2 }, { 262, 10, -2 }, { 101, 10, -2 }, { 1171, 10, -2 }, { 273, 10, -2 }, { 7, 10, -2 }, { 2813, 10, -2 }, { -204, 10, -2 }, { 669, 10, -2 }, { 67, 10, -2 }, { -2, 10, -2 }, { -18, 10, -2 }, { -45, 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 { 1370319, 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 { 3539, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 28, 79, 22, 50, 15, 31, 69, 82, 4, 64, 36, 47, 27, 37, 2, 53, 12, 85, 72, 73, 45, 87, 52, 41, 19, 81, 23, 39, 30, 67, 43, 34, 48, 62, 75, 18, 59, 21, 17, 83, 20, 6, 56, 7, 84, 24, 65, 66, 78, 71, 74, 61, 76, 86, 25, 55, 44, 63, 60, 68, 9, 11, 57, 33, 88, 29, 16, 51, 70, 80, 13, 10, 35, 3, 40, 8, 42, 14, 49, 38, 58, 54, 5, 32, 46, 26 } } } } }, 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 { "41", "1 -0.57", "10 0.37", "11 0.37", "12 0.57", "13 0.41", "14 0.2", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.16", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 0.3", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "54 0.37", "57 0.15", "58 0.15", "6 -0.62", "7 -0.73", "8 0.3", "9 0.3" } }, { 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 { 112, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "3 5 6 13 cation", "6 15 17 19 22 23 24 rings", "6 22 23 26 27 30 31 rings", "6 4 5 8 9 10 11 rings", "6 6 13 16 18 20 21 rings" } } }, count { heavy-atom 33, 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 2 } } }