PC-Compounds ::= { { id { id cid 60187377 }, 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 }, element { f, f, f, 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, 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, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 33 }, aid2 { 31, 31, 31, 18, 54, 17, 20, 24, 11, 13, 17, 15, 16, 24, 20, 29, 52, 12, 15, 34, 14, 18, 35, 14, 16, 36, 20, 37, 38, 39, 23, 19, 40, 41, 21, 22, 42, 25, 43, 44, 26, 45, 46, 28, 47, 27, 26, 48, 49, 50, 51, 28, 30, 53, 31, 55, 56, 32, 57, 33, 58, 59, 60, 61 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 16, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 20, below 37, parity clockwise, type tetrahedral }, planar { left 30, ltop 27, lbottom 57, right 32, rtop 33, rbottom 58, parity same, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 60621, 10, -4 }, { 45193, 10, -4 }, { 43574, 10, -4 }, { -14897, 10, -4 }, { -2704, 10, -3 }, { 24111, 10, -4 }, { -1861, 10, -4 }, { -16336, 10, -4 }, { -2249, 10, -4 }, { 25592, 10, -4 }, { -15506, 10, -4 }, { -3459, 10, -4 }, { -264, 10, -3 }, { 4185, 10, -4 }, { -12306, 10, -4 }, { 2098, 10, -4 }, { -27477, 10, -4 }, { -8097, 10, -4 }, { -40666, 10, -4 }, { 1895, 10, -3 }, { -51512, 10, -4 }, { -45213, 10, -4 }, { 10358, 10, -4 }, { 1913, 10, -4 }, { -58872, 10, -4 }, { -59013, 10, -4 }, { 11411, 10, -4 }, { 15064, 10, -4 }, { 39862, 10, -4 }, { 16268, 10, -4 }, { 4732, 10, -3 }, { 14133, 10, -4 }, { 6493, 10, -4 }, { -24626, 10, -4 }, { 2402, 10, -4 }, { -2093, 10, -4 }, { 2674, 10, -4 }, { -21406, 10, -4 }, { -903, 10, -3 }, { 481, 10, -4 }, { -14903, 10, -4 }, { -40207, 10, -4 }, { -47794, 10, -4 }, { -58479, 10, -4 }, { -45673, 10, -4 }, { -38361, 10, -4 }, { 13873, 10, -4 }, { -53351, 10, -4 }, { -68951, 10, -4 }, { -6675, 10, -3 }, { -61007, 10, -4 }, { 20356, 10, -4 }, { 2196, 10, -3 }, { -17741, 10, -4 }, { 41678, 10, -4 }, { 4327, 10, -3 }, { 21556, 10, -4 }, { 18097, 10, -4 }, { 13355, 10, -4 }, { 765, 10, -4 }, { -79, 10, -3 } }, y { { -23098, 10, -4 }, { -31507, 10, -4 }, { -33461, 10, -4 }, { -28273, 10, -4 }, { -3568, 10, -4 }, { -12397, 10, -4 }, { 33662, 10, -4 }, { -6077, 10, -4 }, { 15025, 10, -4 }, { -14012, 10, -4 }, { -6102, 10, -4 }, { -15393, 10, -4 }, { -5289, 10, -4 }, { -15964, 10, -4 }, { 8363, 10, -4 }, { 8852, 10, -4 }, { -5163, 10, -4 }, { -29345, 10, -4 }, { -6366, 10, -4 }, { -13998, 10, -4 }, { 1331, 10, -4 }, { -21001, 10, -4 }, { 15338, 10, -4 }, { 27934, 10, -4 }, { -9291, 10, -4 }, { -21207, 10, -4 }, { 34863, 10, -4 }, { 28533, 10, -4 }, { -12083, 10, -4 }, { 48066, 10, -4 }, { -25174, 10, -4 }, { 58702, 10, -4 }, { 58102, 10, -4 }, { -9515, 10, -4 }, { -11242, 10, -4 }, { -7611, 10, -4 }, { -25799, 10, -4 }, { 1446, 10, -3 }, { 8946, 10, -4 }, { -36022, 10, -4 }, { -33723, 10, -4 }, { -2097, 10, -4 }, { 9445, 10, -4 }, { 5801, 10, -4 }, { -24841, 10, -4 }, { -27511, 10, -4 }, { 10818, 10, -4 }, { -11711, 10, -4 }, { -6111, 10, -4 }, { -19867, 10, -4 }, { -30618, 10, -4 }, { -15662, 10, -4 }, { 32994, 10, -4 }, { -3723, 10, -3 }, { -7135, 10, -4 }, { -5425, 10, -4 }, { 49278, 10, -4 }, { 68352, 10, -4 }, { 57418, 10, -4 }, { 67377, 10, -4 }, { 49968, 10, -4 } }, z { { -9847, 10, -4 }, { 3065, 10, -4 }, { -18646, 10, -4 }, { 32474, 10, -4 }, { -21777, 10, -4 }, { 15094, 10, -4 }, { 22463, 10, -4 }, { -1495, 10, -4 }, { 8544, 10, -4 }, { -8083, 10, -4 }, { 13047, 10, -4 }, { 15921, 10, -4 }, { -6261, 10, -4 }, { 2456, 10, -4 }, { 17088, 10, -4 }, { -3261, 10, -4 }, { -9568, 10, -4 }, { 20113, 10, -4 }, { -2562, 10, -4 }, { 4064, 10, -4 }, { -10116, 10, -4 }, { -2265, 10, -4 }, { -11602, 10, -4 }, { 12229, 10, -4 }, { -18155, 10, -4 }, { -8752, 10, -4 }, { 2814, 10, -4 }, { -8433, 10, -4 }, { -9292, 10, -4 }, { 5947, 10, -4 }, { -8668, 10, -4 }, { -186, 10, -3 }, { -14676, 10, -4 }, { 17972, 10, -4 }, { 24205, 10, -4 }, { -16953, 10, -4 }, { -222, 10, -3 }, { 16309, 10, -4 }, { 27537, 10, -4 }, { 21422, 10, -4 }, { 12731, 10, -4 }, { 748, 10, -3 }, { -16451, 10, -4 }, { -2905, 10, -4 }, { 7983, 10, -4 }, { -783, 10, -3 }, { -20813, 10, -4 }, { -27309, 10, -4 }, { -20973, 10, -4 }, { -1097, 10, -4 }, { -13959, 10, -4 }, { -16628, 10, -4 }, { -15543, 10, -4 }, { 34971, 10, -4 }, { -18882, 10, -4 }, { -1296, 10, -4 }, { 15357, 10, -4 }, { 1171, 10, -4 }, { -23171, 10, -4 }, { -15805, 10, -4 }, { -1521, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039662F100000001" }, { 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 { 869142, 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 { 50752, 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 { "10169797 241 17896880061803023707", "10930396 42 18194653000882835114", "11045515 52 18339080380454474100", "11115154 58 18341610361801616893", "11297750 10 17535778473776680571", "11386260 185 18267279042432388333", "11488393 25 18124322859169801651", "11578080 2 17606985037508772899", "11720765 8 18341607139933119077", "11763715 3 18195830499998919486", 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"57527295 17 18198081350461275653", "7399639 24 17916003700183247738", "9981440 41 17547559844052464241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61888, 10, -2 }, { 947, 10, -2 }, { 689, 10, -2 }, { 211, 10, -2 }, { 1185, 10, -2 }, { 715, 10, -2 }, { -1, 10, 0 }, { -617, 10, -2 }, { 63, 10, -1 }, { -1367, 10, -2 }, { 6, 10, -1 }, { 76, 10, -2 }, { -76, 10, -2 }, { 23, 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 { 1329919, 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 { 3438, 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, 29, 8, 21, 35, 30, 36, 26, 7, 13, 15, 31, 12, 4, 39, 24, 28, 16, 23, 9, 10, 34, 11, 32, 18, 22, 14, 17, 20, 5, 19, 27, 3, 37, 38, 6, 2, 33, 25 } } } } }, 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 -0.34", "10 -0.73", "11 0.3", "13 0.44", "14 0.06", "15 0.3", "16 -0.03", "17 0.57", "18 0.28", "19 0.06", "2 -0.34", "20 0.57", "23 -0.15", "24 0.62", "27 0.01", "28 -0.15", "29 0.3", "3 -0.34", "30 -0.15", "31 1.02", "32 -0.29", "33 0.14", "4 -0.68", "47 0.15", "5 -0.57", "52 0.37", "53 0.15", "54 0.4", "57 0.15", "58 0.15", "6 -0.57", "7 -0.57", "8 -0.66", "9 -0.47" } }, { 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 { 98, 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 10 donor", "1 33 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 19 21 22 25 26 rings", "6 9 16 23 24 27 28 rings", "8 8 9 11 12 13 14 15 16 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }