PC-Compounds ::= { { id { id cid 70697702 }, 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 }, element { cl, f, f, f, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41 }, aid2 { 38, 42, 42, 42, 19, 20, 59, 21, 14, 15, 18, 16, 17, 19, 11, 19, 23, 13, 21, 30, 54, 22, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 21, 51, 52, 22, 24, 25, 23, 53, 26, 28, 27, 29, 31, 55, 32, 56, 33, 57, 34, 58, 37, 38, 35, 60, 36, 61, 35, 62, 36, 63, 64, 65, 39, 66, 40, 41, 42, 41, 67, 68 }, order { single, single, single, single, double, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 64, 65, 66, 67, 68 }, conformers { { x { { -73448, 10, -4 }, { -100306, 10, -4 }, { -81184, 10, -4 }, { -82994, 10, -4 }, { 11792, 10, -4 }, { 71582, 10, -4 }, { -42249, 10, -4 }, { -18408, 10, -4 }, { 5288, 10, -4 }, { 27598, 10, -4 }, { 35946, 10, -4 }, { -53278, 10, -4 }, { 48081, 10, -4 }, { -19045, 10, -4 }, { -5499, 10, -4 }, { -7708, 10, -4 }, { 6238, 10, -4 }, { -29461, 10, -4 }, { 14263, 10, -4 }, { 59519, 10, -4 }, { -42225, 10, -4 }, { 47586, 10, -4 }, { 34821, 10, -4 }, { 63085, 10, -4 }, { 60112, 10, -4 }, { 75483, 10, -4 }, { 57169, 10, -4 }, { 53838, 10, -4 }, { 63582, 10, -4 }, { -66892, 10, -4 }, { 78635, 10, -4 }, { 57696, 10, -4 }, { 56989, 10, -4 }, { 6411, 10, -3 }, { 69388, 10, -4 }, { 61166, 10, -4 }, { -70116, 10, -4 }, { -7699, 10, -3 }, { -83437, 10, -4 }, { -90312, 10, -4 }, { -93536, 10, -4 }, { -8688, 10, -3 }, { -18354, 10, -4 }, { -28542, 10, -4 }, { -4955, 10, -4 }, { -4426, 10, -4 }, { -8068, 10, -4 }, { -8769, 10, -4 }, { 62, 10, -2 }, { 15457, 10, -4 }, { -27801, 10, -4 }, { -30551, 10, -4 }, { 30416, 10, -4 }, { -51636, 10, -4 }, { 82853, 10, -4 }, { 54071, 10, -4 }, { 44055, 10, -4 }, { 65785, 10, -4 }, { 72, 10, -1 }, { 88288, 10, -4 }, { 55321, 10, -4 }, { 49784, 10, -4 }, { 66777, 10, -4 }, { 71839, 10, -4 }, { 6155, 10, -3 }, { -62896, 10, -4 }, { -983, 10, -2 }, { -103971, 10, -4 } }, y { { -36303, 10, -4 }, { 24455, 10, -4 }, { 29615, 10, -4 }, { 28251, 10, -4 }, { -10804, 10, -4 }, { -1511, 10, -4 }, { 6939, 10, -4 }, { -5702, 10, -4 }, { -1703, 10, -4 }, { -7336, 10, -4 }, { -16286, 10, -4 }, { -13661, 10, -4 }, { -14669, 10, -4 }, { -5529, 10, -4 }, { -11079, 10, -4 }, { 299, 10, -3 }, { -2902, 10, -4 }, { -13517, 10, -4 }, { -7042, 10, -4 }, { 119, 10, -4 }, { -5301, 10, -4 }, { -4241, 10, -4 }, { 759, 10, -4 }, { -8446, 10, -4 }, { 15399, 10, -4 }, { -69, 10, -2 }, { 19458, 10, -4 }, { -17571, 10, -4 }, { 24864, 10, -4 }, { -9898, 10, -4 }, { -1448, 10, -3 }, { 32982, 10, -4 }, { -2515, 10, -3 }, { 38387, 10, -4 }, { -23605, 10, -4 }, { 42446, 10, -4 }, { 3658, 10, -4 }, { -19412, 10, -4 }, { 7704, 10, -4 }, { -15368, 10, -4 }, { -1809, 10, -4 }, { 22201, 10, -4 }, { -15717, 10, -4 }, { -1261, 10, -4 }, { -10833, 10, -4 }, { -21556, 10, -4 }, { 2919, 10, -4 }, { 13419, 10, -4 }, { 7238, 10, -4 }, { -7913, 10, -4 }, { -15588, 10, -4 }, { -23166, 10, -4 }, { 9051, 10, -4 }, { -23694, 10, -4 }, { 14, 10, -3 }, { 12485, 10, -4 }, { -19029, 10, -4 }, { 21938, 10, -4 }, { -10848, 10, -4 }, { -13276, 10, -4 }, { 36156, 10, -4 }, { -32243, 10, -4 }, { 45762, 10, -4 }, { -29503, 10, -4 }, { 52978, 10, -4 }, { 11611, 10, -4 }, { -22654, 10, -4 }, { 1134, 10, -4 } }, z { { -1668, 10, -4 }, { -3303, 10, -4 }, { 5668, 10, -4 }, { -15901, 10, -4 }, { 34951, 10, -4 }, { 12373, 10, -4 }, { -7084, 10, -4 }, { -1266, 10, -4 }, { 14351, 10, -4 }, { 19384, 10, -4 }, { 25264, 10, -4 }, { -4818, 10, -4 }, { 2015, 10, -3 }, { 13427, 10, -4 }, { -5802, 10, -4 }, { 19093, 10, -4 }, { -263, 10, -4 }, { -6794, 10, -4 }, { 23555, 10, -4 }, { 4048, 10, -4 }, { -6258, 10, -4 }, { 11416, 10, -4 }, { 1092, 10, -3 }, { -8695, 10, -4 }, { 229, 10, -4 }, { -14895, 10, -4 }, { -12787, 10, -4 }, { -13772, 10, -4 }, { 9869, 10, -4 }, { -3931, 10, -4 }, { -26174, 10, -4 }, { -16165, 10, -4 }, { -25048, 10, -4 }, { 6493, 10, -4 }, { -3125, 10, -3 }, { -6524, 10, -4 }, { -4521, 10, -4 }, { -2482, 10, -4 }, { -3662, 10, -4 }, { -1624, 10, -4 }, { -2215, 10, -4 }, { -4288, 10, -4 }, { 1747, 10, -3 }, { 16851, 10, -4 }, { -16753, 10, -4 }, { -2682, 10, -4 }, { 30039, 10, -4 }, { 15859, 10, -4 }, { -4424, 10, -4 }, { -3291, 10, -4 }, { -17447, 10, -4 }, { -1699, 10, -4 }, { 5567, 10, -4 }, { -4372, 10, -4 }, { -11124, 10, -4 }, { -20506, 10, -4 }, { -9313, 10, -4 }, { 20099, 10, -4 }, { 15088, 10, -4 }, { -31004, 10, -4 }, { -26277, 10, -4 }, { -29018, 10, -4 }, { 14007, 10, -4 }, { -40034, 10, -4 }, { -9145, 10, -4 }, { -5622, 10, -4 }, { -488, 10, -4 }, { -1527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C2E600000001" }, { 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 { 1286814, 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 { 55823, 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 { "10168742 298 17418370308171665173", "11181472 205 18339081472051316241", "11966995 178 18113056043239453196", "12539765 74 18410292506328939231", "13617811 41 17775286097283401112", "14400156 413 17060326453566670232", "14537116 161 18272930548682764408", "14849402 71 17968093175202448389", "150020 25 18202005404535009279", "15554971 5 18411972586102595107", "15840311 113 18186236242828198404", "1754908 1 11025798683063427965", "17686467 74 17603583063651186669", "19301679 30 11815633964788713146", "19304671 126 18335424595330593568", "21585481 104 18413111649657211348", "22149856 69 16732976475520751381", "3044373 193 18410858789540310652", "34797466 226 18410853291734348642", "3711267 37 18410012126816867833", "4093350 32 18412261774840602100", "439807 62 17060342916440117110", "44880568 143 18336269028407392623", "45270241 37 18131074887472590540", "4625314 4 18411983563659643895", "5265222 85 18265892635125817363", "5470011 282 18060139859834823560", "56611832 30 18338796703183576370", "57359948 33 17989200448412619480", "9831232 110 17060050492879475958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79689, 10, -2 }, { 362, 10, -1 }, { 387, 10, -2 }, { 249, 10, -2 }, { 6858, 10, -2 }, { 309, 10, -2 }, { -98, 10, -2 }, { 842, 10, -2 }, { 1685, 10, -2 }, { -29, 10, -1 }, { 213, 10, -2 }, { -568, 10, -2 }, { -118, 10, -2 }, { 317, 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 { 1723786, 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 { 4376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 113, 64, 137, 122, 8, 73, 39, 111, 48, 109, 112, 128, 24, 87, 13, 41, 121, 118, 135, 68, 26, 136, 81, 100, 116, 124, 66, 89, 127, 20, 130, 32, 49, 108, 90, 61, 91, 126, 120, 103, 75, 54, 133, 119, 43, 16, 96, 132, 38, 84, 52, 42, 51, 80, 9, 79, 55, 115, 114, 37, 98, 110, 11, 60, 94, 95, 40, 5, 77, 88, 99, 36, 2, 29, 78, 57, 129, 6, 58, 102, 104, 56, 82, 19, 70, 65, 33, 71, 45, 18, 92, 134, 138, 12, 22, 28, 76, 86, 69, 27, 4, 125, 25, 63, 23, 101, 3, 34, 47, 117, 106, 83, 105, 46, 31, 74, 107, 131, 85, 62, 15, 21, 67, 72, 7, 59, 44, 53, 30, 10, 123, 14, 35, 93, 17, 50, 97 } } } } }, 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 { "58", "1 -0.18", "10 0.56", "11 -0.42", "12 -0.55", "13 -0.23", "14 0.27", "15 0.27", "16 0.3", "17 0.3", "18 0.33", "19 0.64", "2 -0.34", "20 0.75", "21 0.57", "22 0.05", "23 -0.3", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.18", "39 -0.14", "4 -0.34", "40 -0.15", "41 -0.15", "42 1.16", "5 -0.57", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.68", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.57", "8 -0.81", "9 -0.66" } }, { 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 { "11", "1 12 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "5 10 11 13 22 23 rings", "6 24 26 28 31 33 35 rings", "6 25 27 29 32 34 36 rings", "6 30 37 38 39 40 41 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 42, 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 3 } } }