PC-Compounds ::= { { id { id cid 69287017 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 20, 24, 29, 34, 9, 10, 16, 14, 15, 19, 17, 18, 21, 19, 30, 23, 30, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 18, 48, 49, 20, 50, 51, 52, 53, 54, 55, 22, 56, 57, 26, 27, 23, 25, 28, 28, 29, 29, 58, 31, 59, 32, 60, 61, 62, 33, 63, 33, 64, 35, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, triple, 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, double, double, single, double, single, single, single, single, double, 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, 64, 65, 66, 67 }, conformers { { x { { -50718, 10, -4 }, { -31998, 10, -4 }, { -56142, 10, -4 }, { 12861, 10, -4 }, { 33918, 10, -4 }, { 7229, 10, -4 }, { -15789, 10, -4 }, { 98199, 10, -4 }, { -50671, 10, -4 }, { -62056, 10, -4 }, { -3994, 10, -3 }, { -517, 10, -2 }, { -45307, 10, -4 }, { 23336, 10, -4 }, { 16527, 10, -4 }, { -6604, 10, -3 }, { 29579, 10, -4 }, { 22939, 10, -4 }, { 3007, 10, -4 }, { -59224, 10, -4 }, { 47121, 10, -4 }, { -1035, 10, -3 }, { -19662, 10, -4 }, { -37349, 10, -4 }, { -14515, 10, -4 }, { 51021, 10, -4 }, { 56464, 10, -4 }, { -33128, 10, -4 }, { -28035, 10, -4 }, { -2556, 10, -4 }, { 64266, 10, -4 }, { 69709, 10, -4 }, { 7361, 10, -3 }, { -21781, 10, -4 }, { 87178, 10, -4 }, { -58622, 10, -4 }, { -45934, 10, -4 }, { -65791, 10, -4 }, { -70592, 10, -4 }, { -31317, 10, -4 }, { -3635, 10, -3 }, { -56451, 10, -4 }, { -4391, 10, -3 }, { -37214, 10, -4 }, { -52763, 10, -4 }, { 30976, 10, -4 }, { 19069, 10, -4 }, { 7679, 10, -4 }, { 23494, 10, -4 }, { -71537, 10, -4 }, { -73425, 10, -4 }, { 37371, 10, -4 }, { 21863, 10, -4 }, { 15447, 10, -4 }, { 25635, 10, -4 }, { -66851, 10, -4 }, { -54075, 10, -4 }, { -6923, 10, -4 }, { 44307, 10, -4 }, { 53961, 10, -4 }, { -40499, 10, -4 }, { 499, 10, -4 }, { 67185, 10, -4 }, { 76871, 10, -4 }, { -26733, 10, -4 }, { -14927, 10, -4 }, { -16548, 10, -4 } }, y { { 11805, 10, -4 }, { -6453, 10, -4 }, { -1385, 10, -3 }, { 1116, 10, -3 }, { -5912, 10, -4 }, { 30627, 10, -4 }, { 37499, 10, -4 }, { -11781, 10, -4 }, { -15405, 10, -4 }, { -26414, 10, -4 }, { -26297, 10, -4 }, { -37667, 10, -4 }, { -39562, 10, -4 }, { 16056, 10, -4 }, { -94, 10, -4 }, { -3087, 10, -4 }, { 4376, 10, -4 }, { -11416, 10, -4 }, { 20014, 10, -4 }, { 10492, 10, -4 }, { -7105, 10, -4 }, { 17482, 10, -4 }, { 2679, 10, -3 }, { 13519, 10, -4 }, { 6323, 10, -4 }, { -1807, 10, -3 }, { 2647, 10, -4 }, { 24592, 10, -4 }, { 4372, 10, -4 }, { 38836, 10, -4 }, { -19282, 10, -4 }, { 1434, 10, -4 }, { -9529, 10, -4 }, { -15328, 10, -4 }, { -10771, 10, -4 }, { -17852, 10, -4 }, { -6163, 10, -4 }, { -25107, 10, -4 }, { -29353, 10, -4 }, { -2319, 10, -3 }, { -27581, 10, -4 }, { -47015, 10, -4 }, { -35369, 10, -4 }, { -4692, 10, -3 }, { -43528, 10, -4 }, { 21383, 10, -4 }, { 23131, 10, -4 }, { -4036, 10, -4 }, { 3484, 10, -4 }, { -3529, 10, -4 }, { -4061, 10, -4 }, { 7714, 10, -4 }, { -36, 10, -4 }, { -15612, 10, -4 }, { -19564, 10, -4 }, { 18328, 10, -4 }, { 1212, 10, -3 }, { -525, 10, -4 }, { -2617, 10, -3 }, { 11516, 10, -4 }, { 31755, 10, -4 }, { 47482, 10, -4 }, { -27933, 10, -4 }, { 9144, 10, -4 }, { -23352, 10, -4 }, { -10392, 10, -4 }, { -20058, 10, -4 } }, z { { 8177, 10, -4 }, { 17715, 10, -4 }, { -2893, 10, -4 }, { 1909, 10, -4 }, { 9217, 10, -4 }, { -9753, 10, -4 }, { -11672, 10, -4 }, { -11189, 10, -4 }, { -16444, 10, -4 }, { 1922, 10, -4 }, { -16848, 10, -4 }, { 2116, 10, -4 }, { -11593, 10, -4 }, { 11012, 10, -4 }, { -6877, 10, -4 }, { -2574, 10, -4 }, { 18674, 10, -4 }, { 1224, 10, -4 }, { -2627, 10, -4 }, { -3137, 10, -4 }, { 5019, 10, -4 }, { 365, 10, -4 }, { -4523, 10, -4 }, { 5687, 10, -4 }, { 7831, 10, -4 }, { -2673, 10, -4 }, { 8507, 10, -4 }, { -1728, 10, -4 }, { 10474, 10, -4 }, { -13899, 10, -4 }, { -6875, 10, -4 }, { 4304, 10, -4 }, { -3388, 10, -4 }, { 22234, 10, -4 }, { -7692, 10, -4 }, { -23612, 10, -4 }, { -19899, 10, -4 }, { 12152, 10, -4 }, { -4327, 10, -4 }, { -10813, 10, -4 }, { -27122, 10, -4 }, { 53, 10, -2 }, { 9493, 10, -4 }, { -10986, 10, -4 }, { -18593, 10, -4 }, { 5223, 10, -4 }, { 18224, 10, -4 }, { -12022, 10, -4 }, { -14562, 10, -4 }, { 6922, 10, -4 }, { -10626, 10, -4 }, { 25591, 10, -4 }, { 25138, 10, -4 }, { 8069, 10, -4 }, { -552, 10, -3 }, { -236, 10, -3 }, { -12671, 10, -4 }, { 11422, 10, -4 }, { -5295, 10, -4 }, { 14224, 10, -4 }, { -5333, 10, -4 }, { -19665, 10, -4 }, { -12783, 10, -4 }, { 7049, 10, -4 }, { 27804, 10, -4 }, { 29208, 10, -4 }, { 13853, 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 "04213C6900000023" }, { 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 { 1296028, 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 { 61079, 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 { "10391435 84 18341035406665296155", "10815517 723 18201430436983700998", "11062273 19 17972602357407050372", "11135609 99 18202283636388846422", "11297010 23 15807465577908112540", "11497681 19 18341332288512993988", "11621639 183 15194186854140717163", "117089 54 18048597316275917971", "11756154 67 18411139147266309183", "11963148 33 18335976476932364394", "12422481 6 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3695, 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 { 35, 209, 29, 12, 187, 137, 111, 53, 144, 122, 196, 164, 211, 127, 118, 208, 102, 185, 174, 32, 106, 48, 198, 158, 220, 37, 38, 133, 85, 84, 62, 228, 120, 47, 180, 157, 14, 138, 206, 183, 58, 171, 181, 30, 232, 115, 54, 25, 87, 86, 190, 178, 76, 159, 80, 136, 94, 207, 43, 36, 200, 78, 82, 93, 148, 100, 60, 151, 6, 128, 40, 213, 130, 152, 83, 81, 110, 149, 192, 203, 59, 131, 182, 42, 167, 218, 63, 68, 223, 135, 153, 98, 139, 92, 217, 222, 107, 20, 64, 219, 13, 214, 163, 88, 126, 114, 67, 112, 99, 77, 28, 125, 89, 56, 26, 224, 116, 22, 129, 34, 90, 39, 202, 16, 230, 71, 8, 123, 145, 210, 10, 91, 191, 189, 117, 44, 168, 45, 169, 231, 57, 7, 216, 124, 173, 49, 27, 18, 55, 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} }, { 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 { 94, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 cation", "1 8 acceptor", "3 4 6 19 cation", "3 6 7 30 cation", "6 21 26 27 31 32 33 rings", "6 22 23 24 25 28 29 rings", "6 3 9 10 11 12 13 rings", "6 4 5 14 15 17 18 rings", "6 6 7 19 22 23 30 rings" } } }, count { heavy-atom 35, 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 1 } } }