PC-Compounds ::= { { id { id cid 20910602 }, 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 }, element { cl, s, o, 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, 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, 2, 2, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 4, 5, 7, 19, 16, 31, 14, 15, 16, 17, 18, 22, 23, 30, 20, 25, 31, 12, 13, 16, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 22, 47, 48, 23, 49, 50, 26, 27, 24, 29, 51, 24, 25, 26, 54, 55, 56, 57, 52, 53, 28, 58, 28, 59, 60, 61, 62, 63, 32, 33, 34, 35, 64, 36, 65, 66, 67, 68, 37, 69, 37, 70 }, order { single, double, double, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 10, top 24, bottom 29, below 51, parity any, 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 }, conformers { { x { { -95279, 10, -4 }, { 40158, 10, -4 }, { -20603, 10, -4 }, { 46839, 10, -4 }, { 42913, 10, -4 }, { 58317, 10, -4 }, { 23227, 10, -4 }, { -2892, 10, -3 }, { -50856, 10, -4 }, { 50157, 10, -4 }, { -4717, 10, -4 }, { 385, 10, -4 }, { 4291, 10, -4 }, { 15018, 10, -4 }, { 18869, 10, -4 }, { -18712, 10, -4 }, { -42848, 10, -4 }, { -26656, 10, -4 }, { 43176, 10, -4 }, { 4613, 10, -3 }, { 45033, 10, -4 }, { -51995, 10, -4 }, { -38569, 10, -4 }, { 45757, 10, -4 }, { 48076, 10, -4 }, { 42608, 10, -4 }, { 46262, 10, -4 }, { 48791, 10, -4 }, { 32337, 10, -4 }, { -61345, 10, -4 }, { 55096, 10, -4 }, { -63502, 10, -4 }, { -69685, 10, -4 }, { 56766, 10, -4 }, { -73998, 10, -4 }, { -80182, 10, -4 }, { -82338, 10, -4 }, { -4273, 10, -4 }, { -625, 10, -4 }, { -5619, 10, -4 }, { 994, 10, -4 }, { 3644, 10, -4 }, { 18375, 10, -4 }, { 1587, 10, -3 }, { 1997, 10, -3 }, { 24937, 10, -4 }, { -458, 10, -2 }, { -43692, 10, -4 }, { -24763, 10, -4 }, { -17801, 10, -4 }, { 53481, 10, -4 }, { 55098, 10, -4 }, { 37283, 10, -4 }, { -62281, 10, -4 }, { -4929, 10, -3 }, { -36314, 10, -4 }, { -39863, 10, -4 }, { 40421, 10, -4 }, { 46721, 10, -4 }, { 51056, 10, -4 }, { 24693, 10, -4 }, { 29293, 10, -4 }, { 323, 10, -2 }, { -57281, 10, -4 }, { -68185, 10, -4 }, { 62087, 10, -4 }, { 47039, 10, -4 }, { 6272, 10, -3 }, { -75581, 10, -4 }, { -86583, 10, -4 } }, y { { 37217, 10, -4 }, { -28651, 10, -4 }, { -41689, 10, -4 }, { -36286, 10, -4 }, { -3158, 10, -3 }, { 32174, 10, -4 }, { -29416, 10, -4 }, { -20406, 10, -4 }, { -1604, 10, -4 }, { 29249, 10, -4 }, { -24434, 10, -4 }, { -25101, 10, -4 }, { -32585, 10, -4 }, { -20885, 10, -4 }, { -28272, 10, -4 }, { -29708, 10, -4 }, { -2476, 10, -3 }, { -618, 10, -3 }, { -11677, 10, -4 }, { 34249, 10, -4 }, { 10723, 10, -4 }, { -1386, 10, -3 }, { 54, 10, -3 }, { 21853, 10, -4 }, { 15244, 10, -4 }, { -268, 10, -3 }, { -7203, 10, -4 }, { 6328, 10, -4 }, { 40925, 10, -4 }, { 7545, 10, -4 }, { 36686, 10, -4 }, { 15061, 10, -4 }, { 9203, 10, -4 }, { 51478, 10, -4 }, { 24234, 10, -4 }, { 18375, 10, -4 }, { 25891, 10, -4 }, { -14109, 10, -4 }, { -35371, 10, -4 }, { -18846, 10, -4 }, { -31484, 10, -4 }, { -43285, 10, -4 }, { -22079, 10, -4 }, { -10337, 10, -4 }, { -17953, 10, -4 }, { -34777, 10, -4 }, { -27405, 10, -4 }, { -33826, 10, -4 }, { -1455, 10, -4 }, { -4666, 10, -4 }, { 41473, 10, -4 }, { 21007, 10, -4 }, { 21862, 10, -4 }, { -17667, 10, -4 }, { -11691, 10, -4 }, { 11236, 10, -4 }, { -3538, 10, -4 }, { -5914, 10, -4 }, { -14152, 10, -4 }, { 9431, 10, -4 }, { 34069, 10, -4 }, { 44153, 10, -4 }, { 4974, 10, -3 }, { 13901, 10, -4 }, { 3607, 10, -4 }, { 53352, 10, -4 }, { 56423, 10, -4 }, { 55836, 10, -4 }, { 30002, 10, -4 }, { 19587, 10, -4 } }, z { { 1693, 10, -4 }, { 5296, 10, -4 }, { -6422, 10, -4 }, { -5148, 10, -4 }, { 1929, 10, -3 }, { -23804, 10, -4 }, { 2742, 10, -4 }, { -2199, 10, -4 }, { -407, 10, -4 }, { -2162, 10, -4 }, { -3444, 10, -4 }, { 10956, 10, -4 }, { -12737, 10, -4 }, { 11829, 10, -4 }, { -11486, 10, -4 }, { -4192, 10, -4 }, { -2819, 10, -4 }, { 449, 10, -4 }, { 2489, 10, -4 }, { 11323, 10, -4 }, { 10548, 10, -4 }, { -8363, 10, -4 }, { 7278, 10, -4 }, { 2051, 10, -3 }, { -2324, 10, -4 }, { 13126, 10, -4 }, { -10433, 10, -4 }, { -12924, 10, -4 }, { 1085, 10, -3 }, { 97, 10, -4 }, { -12798, 10, -4 }, { 11648, 10, -4 }, { -1096, 10, -3 }, { -10264, 10, -4 }, { 12143, 10, -4 }, { -10467, 10, -4 }, { 1085, 10, -4 }, { -7069, 10, -4 }, { 14729, 10, -4 }, { 17642, 10, -4 }, { -23141, 10, -4 }, { -10349, 10, -4 }, { 2218, 10, -3 }, { 9022, 10, -4 }, { -14982, 10, -4 }, { -17862, 10, -4 }, { 7409, 10, -4 }, { -8905, 10, -4 }, { -9269, 10, -4 }, { 6641, 10, -4 }, { 15011, 10, -4 }, { 26174, 10, -4 }, { 27429, 10, -4 }, { -8219, 10, -4 }, { -18769, 10, -4 }, { 8196, 10, -4 }, { 17379, 10, -4 }, { 23249, 10, -4 }, { -18781, 10, -4 }, { -2305, 10, -3 }, { 7022, 10, -4 }, { 20863, 10, -4 }, { 4401, 10, -4 }, { 20481, 10, -4 }, { -20152, 10, -4 }, { -919, 10, -4 }, { -1021, 10, -3 }, { -18354, 10, -4 }, { 2122, 10, -3 }, { -19168, 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 "013F120A00000003" }, { 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 { 1042695, 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 { 50852, 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 { "10556698 54 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72376, 10, -2 }, { 2489, 10, -2 }, { 709, 10, -2 }, { 16, 10, -1 }, { 5236, 10, -2 }, { 306, 10, -2 }, { -3, 10, -2 }, { 3218, 10, -2 }, { 184, 10, -2 }, { -783, 10, -2 }, { 97, 10, -2 }, { -209, 10, -2 }, { 71, 10, -2 }, { -273, 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 { 1529083, 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 { 4087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 23, 10, 20, 67, 5, 18, 60, 57, 87, 71, 13, 74, 31, 63, 34, 76, 14, 64, 30, 83, 52, 9, 29, 27, 15, 11, 21, 36, 16, 75, 44, 25, 66, 80, 41, 1, 55, 58, 24, 7, 56, 85, 72, 48, 33, 28, 8, 47, 61, 86, 73, 46, 40, 35, 2, 39, 59, 37, 50, 32, 17, 42, 49, 43, 51, 79, 70, 69, 78, 54, 84, 65, 77, 22, 12, 19, 82, 38, 53, 45, 6, 62, 81, 4, 68, 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 -0.18", "10 -0.48", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 0.3", "18 0.3", "19 -0.01", "2 1.45", "20 0.3", "21 -0.14", "22 0.37", "23 0.37", "24 0.14", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "30 0.1", "31 0.57", "32 -0.15", "33 -0.15", "34 0.06", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.65", "5 -0.65", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.85", "70 0.15", "8 -0.66", "9 -0.84" } }, { 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 { 9, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "5 10 20 21 24 25 rings", "6 19 21 25 26 27 28 rings", "6 30 32 33 35 36 37 rings", "6 7 11 12 13 14 15 rings", "6 8 9 17 18 22 23 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }