PC-Compounds ::= { { id { id cid 46948263 }, 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 }, element { s, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 17, 19, 14, 15, 11, 41, 12, 42, 13, 43, 16, 44, 24, 17, 18, 24, 25, 48, 28, 32, 33, 12, 13, 34, 14, 35, 15, 36, 16, 37, 17, 38, 39, 40, 19, 20, 21, 22, 45, 23, 46, 23, 24, 47, 26, 49, 50, 27, 29, 28, 51, 30, 31, 52, 31, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 14, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 13, below 38, 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 }, conformers { { x { { 30526, 10, -4 }, { 48684, 10, -4 }, { 55126, 10, -4 }, { 50834, 10, -4 }, { 42246, 10, -4 }, { 69184, 10, -4 }, { -35396, 10, -4 }, { 20967, 10, -4 }, { -27923, 10, -4 }, { -7466, 10, -3 }, { 56934, 10, -4 }, { 60694, 10, -4 }, { 44065, 10, -4 }, { 61295, 10, -4 }, { 45025, 10, -4 }, { 6443, 10, -3 }, { 31894, 10, -4 }, { 10506, 10, -4 }, { 1381, 10, -3 }, { -2788, 10, -4 }, { 4305, 10, -4 }, { -12303, 10, -4 }, { -8781, 10, -4 }, { -25996, 10, -4 }, { -40877, 10, -4 }, { -47461, 10, -4 }, { -5794, 10, -3 }, { -64063, 10, -4 }, { -43105, 10, -4 }, { -59707, 10, -4 }, { -49228, 10, -4 }, { -8109, 10, -3 }, { -79207, 10, -4 }, { 65097, 10, -4 }, { 70248, 10, -4 }, { 35444, 10, -4 }, { 6893, 10, -3 }, { 52602, 10, -4 }, { 55543, 10, -4 }, { 72311, 10, -4 }, { 6338, 10, -3 }, { 42724, 10, -4 }, { 49855, 10, -4 }, { 71154, 10, -4 }, { -5256, 10, -4 }, { 6988, 10, -4 }, { -16128, 10, -4 }, { -19956, 10, -4 }, { -47177, 10, -4 }, { -39416, 10, -4 }, { -61059, 10, -4 }, { -34949, 10, -4 }, { -64138, 10, -4 }, { -45832, 10, -4 }, { -85694, 10, -4 }, { -73973, 10, -4 }, { -89122, 10, -4 }, { -71194, 10, -4 }, { -82968, 10, -4 }, { -87454, 10, -4 } }, y { { 25602, 10, -4 }, { 38, 10, -3 }, { -31266, 10, -4 }, { -28167, 10, -4 }, { -7165, 10, -4 }, { 5595, 10, -4 }, { 25244, 10, -4 }, { 4254, 10, -4 }, { 9825, 10, -4 }, { -10458, 10, -4 }, { -18468, 10, -4 }, { -20027, 10, -4 }, { -10311, 10, -4 }, { -6267, 10, -4 }, { 2807, 10, -4 }, { -7041, 10, -4 }, { 9632, 10, -4 }, { 13318, 10, -4 }, { 25645, 10, -4 }, { 11157, 10, -4 }, { 35852, 10, -4 }, { 21274, 10, -4 }, { 33454, 10, -4 }, { 19019, 10, -4 }, { 6683, 10, -4 }, { -4752, 10, -4 }, { -2309, 10, -4 }, { -12931, 10, -4 }, { -17815, 10, -4 }, { -25994, 10, -4 }, { -28436, 10, -4 }, { -21423, 10, -4 }, { 3088, 10, -4 }, { -1354, 10, -3 }, { -25303, 10, -4 }, { -16353, 10, -4 }, { -93, 10, -4 }, { 9372, 10, -4 }, { -9554, 10, -4 }, { -14376, 10, -4 }, { -36259, 10, -4 }, { -22904, 10, -4 }, { -186, 10, -3 }, { 4853, 10, -4 }, { 1421, 10, -4 }, { 45389, 10, -4 }, { 41382, 10, -4 }, { 5348, 10, -4 }, { 15648, 10, -4 }, { 4129, 10, -4 }, { 7983, 10, -4 }, { -19838, 10, -4 }, { -34591, 10, -4 }, { -38605, 10, -4 }, { -28435, 10, -4 }, { -26773, 10, -4 }, { -17895, 10, -4 }, { 9259, 10, -4 }, { 7716, 10, -4 }, { 3354, 10, -4 } }, z { { 11844, 10, -4 }, { -7133, 10, -4 }, { 18918, 10, -4 }, { -8204, 10, -4 }, { 28299, 10, -4 }, { -27698, 10, -4 }, { 152, 10, -4 }, { 976, 10, -4 }, { -15474, 10, -4 }, { 10609, 10, -4 }, { 1291, 10, -3 }, { -1824, 10, -4 }, { 14495, 10, -4 }, { -852, 10, -3 }, { 65, 10, -2 }, { -23413, 10, -4 }, { 5873, 10, -4 }, { 1905, 10, -4 }, { 7618, 10, -4 }, { -2324, 10, -4 }, { 9242, 10, -4 }, { -739, 10, -4 }, { 4971, 10, -4 }, { -5098, 10, -4 }, { -21058, 10, -4 }, { -13892, 10, -4 }, { -5016, 10, -4 }, { 1635, 10, -4 }, { -16117, 10, -4 }, { -588, 10, -4 }, { -9466, 10, -4 }, { 17572, 10, -4 }, { 13043, 10, -4 }, { 18339, 10, -4 }, { -2741, 10, -4 }, { 11426, 10, -4 }, { -3597, 10, -4 }, { 10987, 10, -4 }, { -29294, 10, -4 }, { -25378, 10, -4 }, { 17697, 10, -4 }, { -921, 10, -3 }, { 31215, 10, -4 }, { -37191, 10, -4 }, { -6436, 10, -4 }, { 13682, 10, -4 }, { 6189, 10, -4 }, { -19873, 10, -4 }, { -20793, 10, -4 }, { -31616, 10, -4 }, { -3519, 10, -4 }, { -2301, 10, -3 }, { 4339, 10, -4 }, { -11202, 10, -4 }, { 10523, 10, -4 }, { 23959, 10, -4 }, { 24138, 10, -4 }, { 1726, 10, -3 }, { 3851, 10, -4 }, { 20252, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5FA700000001" }, { 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 { 96397, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 86368, 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 { "10169797 241 18271517685173320106", "10554248 39 10953727889985007208", "10622 236 17825932746706577346", "10677351 27 18269563753730980190", "10883706 89 12607136080018202108", "11103572 155 17896038750834093179", "11135609 12 18202287991612532013", "11399510 152 17482832660579352243", "11991303 11 17754165393584453629", "12013929 27 17676766453562875978", "12107183 9 18130511929176972313", "12422481 6 16988841708922694981", "13553643 44 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-2 }, { -102, 10, -2 }, { -185, 10, -2 }, { -87, 10, -2 }, { 19, 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 { 134898, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 65, 51, 75, 141, 56, 143, 131, 74, 144, 80, 58, 123, 7, 113, 133, 130, 83, 36, 122, 152, 107, 38, 24, 137, 148, 63, 55, 18, 132, 134, 57, 93, 153, 90, 71, 92, 136, 78, 54, 42, 69, 67, 125, 155, 124, 111, 72, 8, 52, 4, 81, 127, 150, 22, 34, 110, 129, 128, 45, 66, 114, 44, 29, 48, 10, 9, 118, 99, 89, 86, 126, 76, 120, 156, 102, 16, 20, 112, 49, 3, 17, 138, 105, 47, 151, 23, 68, 31, 14, 117, 115, 94, 84, 82, 35, 50, 109, 103, 53, 33, 85, 119, 41, 95, 106, 98, 37, 147, 25, 30, 100, 2, 26, 40, 104, 116, 149, 21, 27, 64, 146, 79, 73, 60, 108, 70, 12, 97, 96, 87, 139, 28, 77, 142, 59, 140, 101, 32, 43, 13, 135, 91, 19, 121, 15, 11, 5, 39, 6, 61, 62, 88, 46, 154 } } } } }, 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 { "45", "1 -0.08", "10 -0.84", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.46", "16 0.28", "17 0.2", "18 0.23", "19 0.04", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 0.54", "25 0.44", "26 -0.14", "27 -0.15", "28 0.1", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.37", "33 0.37", "4 -0.68", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { 82, 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 { "17", "1 10 cation", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 8 17 18 19 rings", "6 18 19 20 21 22 23 rings", "6 2 11 12 13 14 15 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }