PC-Compounds ::= { { id { id cid 60187996 }, 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 }, element { 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 14, 58, 15, 31, 32, 8, 11, 15, 9, 13, 18, 15, 17, 47, 8, 9, 10, 33, 12, 34, 14, 35, 11, 36, 37, 38, 39, 13, 16, 19, 40, 41, 22, 42, 20, 21, 43, 44, 45, 46, 25, 48, 23, 49, 50, 24, 51, 52, 25, 26, 24, 53, 54, 55, 56, 57, 27, 28, 29, 59, 30, 60, 31, 61, 31, 62, 63, 64, 65 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 14, below 35, parity clockwise, 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 }, conformers { { x { { 56049, 10, -4 }, { 6067, 10, -4 }, { -61979, 10, -4 }, { 1739, 10, -3 }, { 35503, 10, -4 }, { 475, 10, -4 }, { 36622, 10, -4 }, { 21847, 10, -4 }, { 43446, 10, -4 }, { 36311, 10, -4 }, { 25814, 10, -4 }, { 14561, 10, -4 }, { 21683, 10, -4 }, { 57437, 10, -4 }, { 7797, 10, -4 }, { 567, 10, -4 }, { -9703, 10, -4 }, { 41288, 10, -4 }, { 14239, 10, -4 }, { -11474, 10, -4 }, { -23493, 10, -4 }, { -6442, 10, -4 }, { -20821, 10, -4 }, { -28227, 10, -4 }, { 419, 10, -4 }, { -20794, 10, -4 }, { -28526, 10, -4 }, { -26902, 10, -4 }, { -42365, 10, -4 }, { -40743, 10, -4 }, { -48474, 10, -4 }, { -67571, 10, -4 }, { 41931, 10, -4 }, { 20735, 10, -4 }, { 4463, 10, -3 }, { 33116, 10, -4 }, { 45944, 10, -4 }, { 19702, 10, -4 }, { 30382, 10, -4 }, { 62505, 10, -4 }, { 63822, 10, -4 }, { -4795, 10, -4 }, { -7041, 10, -4 }, { 42169, 10, -4 }, { 35253, 10, -4 }, { 51282, 10, -4 }, { 191, 10, -3 }, { 19137, 10, -4 }, { -2036, 10, -4 }, { -16358, 10, -4 }, { -30273, 10, -4 }, { -23472, 10, -4 }, { -15082, 10, -4 }, { -27743, 10, -4 }, { -39091, 10, -4 }, { -25641, 10, -4 }, { -445, 10, -3 }, { 64976, 10, -4 }, { -24244, 10, -4 }, { -21268, 10, -4 }, { -48349, 10, -4 }, { -44831, 10, -4 }, { -78402, 10, -4 }, { -65887, 10, -4 }, { -64017, 10, -4 } }, y { { -15687, 10, -4 }, { 34299, 10, -4 }, { -18011, 10, -4 }, { 16715, 10, -4 }, { -17045, 10, -4 }, { 28125, 10, -4 }, { 6241, 10, -4 }, { 8266, 10, -4 }, { -4692, 10, -4 }, { 4421, 10, -4 }, { 14576, 10, -4 }, { -5078, 10, -4 }, { -17016, 10, -4 }, { -7409, 10, -4 }, { 26874, 10, -4 }, { -5522, 10, -4 }, { 38195, 10, -4 }, { -28516, 10, -4 }, { -2905, 10, -3 }, { 42046, 10, -4 }, { 3296, 10, -3 }, { -17534, 10, -4 }, { 31429, 10, -4 }, { 25306, 10, -4 }, { -29337, 10, -4 }, { -17669, 10, -4 }, { -27444, 10, -4 }, { -8011, 10, -4 }, { -2756, 10, -3 }, { -8126, 10, -4 }, { -179, 10, -2 }, { -7845, 10, -4 }, { 15698, 10, -4 }, { 1354, 10, -3 }, { -75, 10, -3 }, { -5665, 10, -4 }, { 6425, 10, -4 }, { 11042, 10, -4 }, { 24139, 10, -4 }, { 1881, 10, -4 }, { -1255, 10, -3 }, { 3746, 10, -4 }, { 46942, 10, -4 }, { -37109, 10, -4 }, { -31301, 10, -4 }, { -264, 10, -2 }, { 21547, 10, -4 }, { -38632, 10, -4 }, { 42623, 10, -4 }, { 51847, 10, -4 }, { 4139, 10, -3 }, { 26668, 10, -4 }, { 23676, 10, -4 }, { 35802, 10, -4 }, { 25934, 10, -4 }, { 14698, 10, -4 }, { -39049, 10, -4 }, { -17262, 10, -4 }, { -34978, 10, -4 }, { -41, 10, -3 }, { -35156, 10, -4 }, { -374, 10, -4 }, { -9437, 10, -4 }, { 2141, 10, -4 }, { -8682, 10, -4 } }, z { { 10199, 10, -4 }, { 18921, 10, -4 }, { 5364, 10, -4 }, { 9169, 10, -4 }, { -7805, 10, -4 }, { -2532, 10, -4 }, { 1325, 10, -4 }, { -212, 10, -3 }, { -6904, 10, -4 }, { 16588, 10, -4 }, { 20913, 10, -4 }, { -2848, 10, -4 }, { -5546, 10, -4 }, { -1179, 10, -4 }, { 9205, 10, -4 }, { -1127, 10, -4 }, { -4254, 10, -4 }, { -14833, 10, -4 }, { -5741, 10, -4 }, { -18894, 10, -4 }, { -448, 10, -4 }, { -1587, 10, -4 }, { -24667, 10, -4 }, { -12775, 10, -4 }, { -3812, 10, -4 }, { 221, 10, -4 }, { -6044, 10, -4 }, { 8219, 10, -4 }, { -4313, 10, -4 }, { 9951, 10, -4 }, { 3685, 10, -4 }, { 13671, 10, -4 }, { -606, 10, -4 }, { -11652, 10, -4 }, { -1709, 10, -3 }, { 1944, 10, -3 }, { 21373, 10, -4 }, { 29274, 10, -4 }, { 23695, 10, -4 }, { 1648, 10, -4 }, { -8423, 10, -4 }, { 401, 10, -4 }, { 1775, 10, -4 }, { -8102, 10, -4 }, { -23554, 10, -4 }, { -18739, 10, -4 }, { -10103, 10, -4 }, { -7339, 10, -4 }, { -2441, 10, -3 }, { -19558, 10, -4 }, { 1372, 10, -4 }, { 8507, 10, -4 }, { -29873, 10, -4 }, { -31935, 10, -4 }, { -13954, 10, -4 }, { -11929, 10, -4 }, { -3892, 10, -4 }, { 13714, 10, -4 }, { -12599, 10, -4 }, { 13564, 10, -4 }, { -927, 10, -3 }, { 16341, 10, -4 }, { 1388, 10, -3 }, { 9497, 10, -4 }, { 23998, 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 "0396655C00000001" }, { 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 { 1153925, 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 { 56034, 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 { "10688039 33 18260833704257020724", "108634 29 18198336252601881230", "11135609 12 18409726249018312216", "11421498 54 17894625942247419330", "11513181 2 17556308593639301167", "11595378 159 17968088694897086691", "12156800 1 18047157827403726904", 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18335982072941824457", "550186 83 18114446959861056761", "6376802 137 16478219438424444162", "7237137 82 18337124384398675524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62599, 10, -2 }, { 1119, 10, -2 }, { 549, 10, -2 }, { 165, 10, -2 }, { 481, 10, -2 }, { 486, 10, -2 }, { -1, 10, -2 }, { -902, 10, -2 }, { -28, 10, -1 }, { 327, 10, -2 }, { 215, 10, -2 }, { -9, 10, -2 }, { 139, 10, -2 }, { 272, 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 { 1358751, 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 { 3431, 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, 13, 10, 6, 7, 4, 3, 11, 9, 8, 5, 12, 2 } } } } }, 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 { "33", "1 -0.68", "11 0.3", "12 -0.14", "13 0.1", "14 0.28", "15 0.69", "16 -0.15", "17 0.3", "18 0.37", "19 -0.15", "2 -0.57", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "4 -0.66", "42 0.15", "47 0.37", "48 0.15", "5 -0.84", "57 0.15", "58 0.4", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "8 0.44", "9 0.37" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 17 20 21 23 24 rings", "5 4 7 8 10 11 rings", "6 12 13 16 19 22 25 rings", "6 26 27 28 29 30 31 rings", "6 5 7 8 9 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }