PC-Compounds ::= { { id { id cid 60190973 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 36, parity counterclockwise, 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 }, conformers { { x { { 12154, 10, -4 }, { -1849, 10, -3 }, { -4726, 10, -3 }, { -24306, 10, -4 }, { -6654, 10, -4 }, { -28292, 10, -4 }, { -3394, 10, -3 }, { -48, 10, -2 }, { 8595, 10, -4 }, { 7352, 10, -4 }, { -16268, 10, -4 }, { 21174, 10, -4 }, { 14356, 10, -4 }, { -18105, 10, -4 }, { -30719, 10, -4 }, { 33581, 10, -4 }, { 20137, 10, -4 }, { -37364, 10, -4 }, { 44952, 10, -4 }, { 31508, 10, -4 }, { 43916, 10, -4 }, { -42731, 10, -4 }, { 55565, 10, -4 }, { -37732, 10, -4 }, { -56508, 10, -4 }, { 65352, 10, -4 }, { -46511, 10, -4 }, { -65286, 10, -4 }, { 77362, 10, -4 }, { -60289, 10, -4 }, { 8598, 10, -3 }, { 73398, 10, -4 }, { -20126, 10, -4 }, { -4079, 10, -4 }, { 7178, 10, -4 }, { 9161, 10, -4 }, { -16645, 10, -4 }, { -15626, 10, -4 }, { 25176, 10, -4 }, { 10896, 10, -4 }, { -34601, 10, -4 }, { -38152, 10, -4 }, { 34478, 10, -4 }, { 10631, 10, -4 }, { 16876, 10, -4 }, { 54553, 10, -4 }, { 30537, 10, -4 }, { -24092, 10, -4 }, { -60971, 10, -4 }, { -43381, 10, -4 }, { -76015, 10, -4 }, { 83257, 10, -4 }, { -67135, 10, -4 }, { 95056, 10, -4 }, { 89037, 10, -4 }, { 80564, 10, -4 }, { 82271, 10, -4 }, { 67397, 10, -4 }, { 67448, 10, -4 }, { -9175, 10, -4 }, { -23256, 10, -4 }, { -23323, 10, -4 } }, y { { 47963, 10, -4 }, { 5052, 10, -3 }, { 11093, 10, -4 }, { -32985, 10, -4 }, { 30862, 10, -4 }, { 158, 10, -2 }, { -651, 10, -3 }, { 16691, 10, -4 }, { 20972, 10, -4 }, { 34212, 10, -4 }, { 11878, 10, -4 }, { 1223, 10, -3 }, { 3505, 10, -3 }, { 38321, 10, -4 }, { 30263, 10, -4 }, { 16844, 10, -4 }, { -287, 10, -4 }, { 6965, 10, -4 }, { 894, 10, -3 }, { -8189, 10, -4 }, { -3577, 10, -4 }, { -17616, 10, -4 }, { -11672, 10, -4 }, { -30632, 10, -4 }, { -15432, 10, -4 }, { -18483, 10, -4 }, { -41464, 10, -4 }, { -26266, 10, -4 }, { -2684, 10, -3 }, { -39282, 10, -4 }, { -2142, 10, -3 }, { -41339, 10, -4 }, { -46612, 10, -4 }, { 11194, 10, -4 }, { 229, 10, -2 }, { 42979, 10, -4 }, { 16926, 10, -4 }, { 1164, 10, -4 }, { 33952, 10, -4 }, { 27506, 10, -4 }, { 33432, 10, -4 }, { 32588, 10, -4 }, { 26579, 10, -4 }, { -4266, 10, -4 }, { 48261, 10, -4 }, { 12676, 10, -4 }, { -1794, 10, -3 }, { -8896, 10, -4 }, { -556, 10, -3 }, { -51842, 10, -4 }, { -24574, 10, -4 }, { -26523, 10, -4 }, { -47709, 10, -4 }, { -27429, 10, -4 }, { -11084, 10, -4 }, { -21493, 10, -4 }, { -47668, 10, -4 }, { -45344, 10, -4 }, { -42255, 10, -4 }, { -46615, 10, -4 }, { -51525, 10, -4 }, { -52094, 10, -4 } }, z { { 17698, 10, -4 }, { 1517, 10, -4 }, { 8659, 10, -4 }, { 633, 10, -4 }, { 98, 10, -4 }, { -3691, 10, -4 }, { 1437, 10, -4 }, { -2651, 10, -4 }, { -9024, 10, -4 }, { -1175, 10, -4 }, { -11253, 10, -4 }, { -717, 10, -3 }, { 12146, 10, -4 }, { 44, 10, -4 }, { -29, 10, -2 }, { -11568, 10, -4 }, { -11, 10, -2 }, { 256, 10, -3 }, { -9897, 10, -4 }, { 57, 10, -3 }, { -383, 10, -3 }, { 1052, 10, -4 }, { -2113, 10, -4 }, { 664, 10, -4 }, { 107, 10, -3 }, { -657, 10, -4 }, { 29, 10, -3 }, { 695, 10, -4 }, { 1106, 10, -4 }, { 305, 10, -4 }, { 12483, 10, -4 }, { 3778, 10, -4 }, { 223, 10, -4 }, { 6828, 10, -4 }, { -1981, 10, -3 }, { -7515, 10, -4 }, { -20982, 10, -4 }, { -13178, 10, -4 }, { 10955, 10, -4 }, { 19294, 10, -4 }, { -12641, 10, -4 }, { 4781, 10, -4 }, { -16311, 10, -4 }, { 229, 10, -3 }, { 26193, 10, -4 }, { -13377, 10, -4 }, { 5286, 10, -4 }, { 841, 10, -4 }, { 1044, 10, -4 }, { -29, 10, -4 }, { 633, 10, -4 }, { -8139, 10, -4 }, { -4, 10, -4 }, { 13697, 10, -4 }, { 10501, 10, -4 }, { 22013, 10, -4 }, { 4854, 10, -4 }, { -4472, 10, -4 }, { 12939, 10, -4 }, { 263, 10, -4 }, { -9053, 10, -4 }, { 9151, 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 "039670FD00000002" }, { 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 { 1010572, 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 { 56132, 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 { "10050765 1 18409450285128493508", "10100884 174 18260826008599851938", "10254770 206 18340198682654828167", "10290309 65 17543915602835473836", "10305334 12 18268998596670815903", "10622 236 18187081746079964534", "11135609 99 18409165494626512422", "11136131 41 17834107929175970600", "11607047 403 18051686939807579464", "117089 54 18410299099220004150", "11963148 33 18051691341662923214", "12107183 9 18197799850521863505", "12202916 173 17986944159915141861", "1361 4 18409733954927950766", "14068700 675 18334014974210461654", "14725015 67 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"2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 18, 48, 15, 33, 7, 28, 8, 32, 31, 9, 37, 19, 17, 22, 39, 35, 49, 29, 10, 30, 14, 36, 45, 13, 47, 24, 34, 23, 21, 42, 40, 41, 4, 20, 27, 25, 44, 43, 46, 26, 5, 6, 38, 11, 3, 16, 1, 12 } } } } }, 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 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 7, 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 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, 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 4 } } }