PC-Compounds ::= { { id { id cid 46903123 }, 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, 69, 70, 71 }, element { s, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39 }, aid2 { 2, 3, 6, 13, 15, 31, 39, 12, 16, 14, 15, 18, 10, 23, 28, 10, 20, 32, 37, 38, 15, 17, 40, 14, 41, 42, 43, 44, 19, 45, 46, 47, 48, 49, 20, 50, 51, 21, 22, 23, 24, 52, 25, 53, 54, 26, 55, 26, 56, 27, 29, 30, 31, 57, 58, 32, 59, 33, 60, 35, 34, 34, 61, 62, 36, 63, 39, 70, 64, 65, 66, 67, 68, 69, 71 }, order { double, double, single, single, double, single, 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, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 17, below 40, parity any, 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, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -16383, 10, -4 }, { -8352, 10, -4 }, { -16303, 10, -4 }, { -33151, 10, -4 }, { -17607, 10, -4 }, { -12892, 10, -4 }, { -42668, 10, -4 }, { -46518, 10, -4 }, { -58351, 10, -4 }, { -54783, 10, -4 }, { 78628, 10, -4 }, { -20264, 10, -4 }, { -3332, 10, -3 }, { -4271, 10, -3 }, { -32546, 10, -4 }, { -10087, 10, -4 }, { -10813, 10, -4 }, { -54166, 10, -4 }, { 4451, 10, -4 }, { -5218, 10, -3 }, { 87, 10, -2 }, { 13694, 10, -4 }, { -44569, 10, -4 }, { 22191, 10, -4 }, { 27185, 10, -4 }, { 31434, 10, -4 }, { 45432, 10, -4 }, { -40913, 10, -4 }, { 55227, 10, -4 }, { 49126, 10, -4 }, { -26553, 10, -4 }, { 68719, 10, -4 }, { 62618, 10, -4 }, { 72415, 10, -4 }, { -2025, 10, -3 }, { -655, 10, -3 }, { 74893, 10, -4 }, { 92673, 10, -4 }, { -5458, 10, -4 }, { -23452, 10, -4 }, { -33428, 10, -4 }, { -36344, 10, -4 }, { -40322, 10, -4 }, { -52903, 10, -4 }, { -12898, 10, -4 }, { -1633, 10, -3 }, { -15656, 10, -4 }, { -164, 10, -3 }, { -8034, 10, -4 }, { -55834, 10, -4 }, { -63207, 10, -4 }, { 1627, 10, -4 }, { 10583, 10, -4 }, { -38243, 10, -4 }, { 25066, 10, -4 }, { 33941, 10, -4 }, { -47043, 10, -4 }, { -41795, 10, -4 }, { 52321, 10, -4 }, { 41853, 10, -4 }, { 65494, 10, -4 }, { 82766, 10, -4 }, { -24915, 10, -4 }, { 83689, 10, -4 }, { 6944, 10, -3 }, { 68833, 10, -4 }, { 99099, 10, -4 }, { 95078, 10, -4 }, { 95522, 10, -4 }, { 1521, 10, -4 }, { 2816, 10, -4 } }, y { { 23891, 10, -4 }, { 14519, 10, -4 }, { 37983, 10, -4 }, { 20288, 10, -4 }, { -40114, 10, -4 }, { 22103, 10, -4 }, { 21128, 10, -4 }, { -22231, 10, -4 }, { -7545, 10, -4 }, { -20342, 10, -4 }, { 9196, 10, -4 }, { 30976, 10, -4 }, { 18212, 10, -4 }, { 26037, 10, -4 }, { 23728, 10, -4 }, { 8304, 10, -4 }, { 35521, 10, -4 }, { 13093, 10, -4 }, { 4689, 10, -4 }, { -1518, 10, -4 }, { -3785, 10, -4 }, { 9808, 10, -4 }, { -10729, 10, -4 }, { -7141, 10, -4 }, { 6452, 10, -4 }, { -2024, 10, -4 }, { -5504, 10, -4 }, { -35229, 10, -4 }, { 3478, 10, -4 }, { -17844, 10, -4 }, { -36575, 10, -4 }, { 12, 10, -3 }, { -21201, 10, -4 }, { -1222, 10, -3 }, { -34941, 10, -4 }, { -37645, 10, -4 }, { 22013, 10, -4 }, { 5793, 10, -4 }, { -40744, 10, -4 }, { 40133, 10, -4 }, { 7476, 10, -4 }, { 19638, 10, -4 }, { 36715, 10, -4 }, { 25203, 10, -4 }, { 706, 10, -3 }, { 1074, 10, -4 }, { 43155, 10, -4 }, { 39831, 10, -4 }, { 27328, 10, -4 }, { 14239, 10, -4 }, { 16834, 10, -4 }, { -7892, 10, -4 }, { 16269, 10, -4 }, { -10124, 10, -4 }, { -13547, 10, -4 }, { 10394, 10, -4 }, { -42757, 10, -4 }, { -36988, 10, -4 }, { 13212, 10, -4 }, { -25281, 10, -4 }, { -3084, 10, -3 }, { -1531, 10, -3 }, { -32139, 10, -4 }, { 27843, 10, -4 }, { 28116, 10, -4 }, { 20758, 10, -4 }, { 13861, 10, -4 }, { -3084, 10, -4 }, { 4097, 10, -4 }, { -3737, 10, -3 }, { -43462, 10, -4 } }, z { { 18854, 10, -4 }, { 26485, 10, -4 }, { 2232, 10, -3 }, { -24527, 10, -4 }, { -12063, 10, -4 }, { 2125, 10, -4 }, { -3398, 10, -4 }, { -4199, 10, -4 }, { 6148, 10, -4 }, { 6216, 10, -4 }, { -5494, 10, -4 }, { -7404, 10, -4 }, { 19506, 10, -4 }, { 10439, 10, -4 }, { -1269, 10, -3 }, { -2723, 10, -4 }, { -1852, 10, -3 }, { -7373, 10, -4 }, { -151, 10, -3 }, { -446, 10, -3 }, { 8723, 10, -4 }, { -10617, 10, -4 }, { -11208, 10, -4 }, { 9847, 10, -4 }, { -9492, 10, -4 }, { 738, 10, -4 }, { 1908, 10, -4 }, { -6886, 10, -4 }, { -2326, 10, -4 }, { 726, 10, -3 }, { -2465, 10, -4 }, { -1208, 10, -4 }, { 8378, 10, -4 }, { 4143, 10, -4 }, { 9652, 10, -4 }, { 735, 10, -3 }, { -11139, 10, -4 }, { -4381, 10, -4 }, { -6008, 10, -4 }, { -2331, 10, -4 }, { 17443, 10, -4 }, { 29945, 10, -4 }, { 10401, 10, -4 }, { 1438, 10, -3 }, { -13241, 10, -4 }, { 2659, 10, -4 }, { -24712, 10, -4 }, { -14373, 10, -4 }, { -25217, 10, -4 }, { -18151, 10, -4 }, { -2442, 10, -4 }, { 15871, 10, -4 }, { -18751, 10, -4 }, { -19952, 10, -4 }, { 18138, 10, -4 }, { -17033, 10, -4 }, { -18, 10, -2 }, { -17669, 10, -4 }, { -6128, 10, -4 }, { 10399, 10, -4 }, { 12479, 10, -4 }, { 5206, 10, -4 }, { 18987, 10, -4 }, { -14095, 10, -4 }, { -3853, 10, -4 }, { -20181, 10, -4 }, { -8081, 10, -4 }, { -10336, 10, -4 }, { 6063, 10, -4 }, { 14527, 10, -4 }, { -12398, 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 "02CBAF5300000001" }, { 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 { 1020884, 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 { 50768, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"21796203 349 17972630863842322721", "23191077 185 18041832910524799680", "4573279 73 18043535117417044916", "49967989 163 18269569371954723054", "5265222 85 18408881836893570863", "70634741 139 18410011065711343244", "7226269 152 18272088309764255395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75309, 10, -2 }, { 1902, 10, -2 }, { 539, 10, -2 }, { 171, 10, -2 }, { 4383, 10, -2 }, { 351, 10, -2 }, { -5, 10, -1 }, { -81, 10, -2 }, { 27, 10, -1 }, { -727, 10, -2 }, { 33, 10, -2 }, { -156, 10, -2 }, { -146, 10, -2 }, { -195, 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 { 1608259, 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 { 4207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 125, 134, 169, 68, 122, 41, 34, 168, 159, 149, 107, 99, 162, 61, 133, 111, 170, 131, 47, 177, 145, 160, 154, 57, 142, 33, 113, 141, 76, 165, 75, 49, 18, 64, 124, 146, 54, 163, 2, 108, 62, 85, 29, 17, 118, 89, 93, 161, 101, 60, 114, 150, 40, 176, 148, 4, 128, 105, 140, 80, 36, 37, 152, 174, 171, 94, 70, 120, 100, 144, 55, 115, 66, 116, 96, 88, 27, 69, 129, 50, 44, 67, 143, 175, 35, 43, 98, 153, 72, 121, 110, 102, 73, 106, 130, 14, 42, 28, 46, 8, 166, 32, 58, 82, 103, 167, 151, 132, 63, 13, 95, 52, 164, 65, 31, 123, 81, 178, 11, 155, 5, 156, 147, 10, 109, 86, 117, 45, 48, 38, 84, 136, 23, 92, 20, 79, 21, 97, 157, 112, 6, 173, 119, 9, 91, 26, 51, 74, 77, 12, 39, 104, 172, 126, 19, 87, 16, 135, 3, 138, 158, 78, 71, 127, 25, 24, 56, 7, 30, 59, 90, 83, 53, 15, 22, 139 } } } } }, 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 { "48", "1 1.33", "10 -0.42", "11 -0.84", "12 0.42", "13 0.11", "14 0.3", "15 0.57", "16 0.5", "18 0.48", "19 -0.14", "2 -0.65", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.3", "24 -0.15", "25 -0.15", "28 0.44", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.04", "32 0.1", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.37", "38 0.37", "39 -0.01", "4 -0.57", "5 -0.28", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 0.31", "9 -0.23" } }, { 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 { 9, 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 { "10", "1 11 cation", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 31 35 36 39 rings", "5 8 9 10 20 23 rings", "6 19 21 22 24 25 26 rings", "6 27 29 30 32 33 34 rings", "7 1 6 7 12 13 14 15 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }