PC-Compounds ::= { { id { id cid 72678373 }, 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 { o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 62, 26, 30, 34, 9, 32, 16, 17, 18, 14, 22, 26, 21, 24, 55, 26, 31, 61, 33, 11, 12, 14, 15, 16, 37, 38, 17, 39, 40, 18, 19, 20, 41, 42, 43, 21, 23, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 53, 22, 25, 54, 24, 27, 28, 56, 57, 29, 58, 30, 59, 30, 60, 32, 33, 35, 36, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, 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, single, 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, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 21, bottom 25, below 54, 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 { { -6745, 10, -4 }, { 22827, 10, -4 }, { -71469, 10, -4 }, { 67024, 10, -4 }, { 1216, 10, -4 }, { 9431, 10, -4 }, { -26065, 10, -4 }, { 31218, 10, -4 }, { 66079, 10, -4 }, { -5857, 10, -4 }, { -2816, 10, -4 }, { -9846, 10, -4 }, { 2368, 10, -4 }, { 6895, 10, -4 }, { -16925, 10, -4 }, { 6381, 10, -4 }, { -107, 10, -4 }, { 9863, 10, -4 }, { -6599, 10, -4 }, { 6279, 10, -4 }, { -14341, 10, -4 }, { -1124, 10, -4 }, { -30918, 10, -4 }, { -36337, 10, -4 }, { 51, 10, -4 }, { 21461, 10, -4 }, { -39587, 10, -4 }, { -49887, 10, -4 }, { -53158, 10, -4 }, { -58223, 10, -4 }, { 45274, 10, -4 }, { 54571, 10, -4 }, { 52994, 10, -4 }, { -76045, 10, -4 }, { 53785, 10, -4 }, { 48331, 10, -4 }, { -12199, 10, -4 }, { 1613, 10, -4 }, { -19788, 10, -4 }, { -10637, 10, -4 }, { -676, 10, -4 }, { 5527, 10, -4 }, { 15688, 10, -4 }, { 1657, 10, -3 }, { 6933, 10, -4 }, { -4119, 10, -4 }, { 9626, 10, -4 }, { 18682, 10, -4 }, { 13758, 10, -4 }, { -15852, 10, -4 }, { -717, 10, -3 }, { 14322, 10, -4 }, { 5657, 10, -4 }, { -52, 10, -4 }, { -27026, 10, -4 }, { -4224, 10, -4 }, { 10533, 10, -4 }, { -35908, 10, -4 }, { -53186, 10, -4 }, { -59736, 10, -4 }, { 28171, 10, -4 }, { -5831, 10, -4 }, { -71389, 10, -4 }, { -74799, 10, -4 }, { -86795, 10, -4 }, { 54434, 10, -4 }, { 61943, 10, -4 }, { 44351, 10, -4 }, { 45177, 10, -4 }, { 56265, 10, -4 }, { 39925, 10, -4 } }, y { { 44824, 10, -4 }, { 29133, 10, -4 }, { 9316, 10, -4 }, { 6551, 10, -4 }, { -34423, 10, -4 }, { 14681, 10, -4 }, { 24956, 10, -4 }, { 8272, 10, -4 }, { 18674, 10, -4 }, { -5659, 10, -4 }, { -12662, 10, -4 }, { -16405, 10, -4 }, { -58155, 10, -4 }, { 1806, 10, -4 }, { 4645, 10, -4 }, { -24852, 10, -4 }, { -28215, 10, -4 }, { -46202, 10, -4 }, { -65834, 10, -4 }, { -71946, 10, -4 }, { 18242, 10, -4 }, { 24993, 10, -4 }, { 3149, 10, -4 }, { 16017, 10, -4 }, { 32466, 10, -4 }, { 18216, 10, -4 }, { -781, 10, -3 }, { 1842, 10, -3 }, { -5562, 10, -4 }, { 7375, 10, -4 }, { 9992, 10, -4 }, { 1478, 10, -4 }, { 20518, 10, -4 }, { 2281, 10, -3 }, { -11405, 10, -4 }, { 32597, 10, -4 }, { -16026, 10, -4 }, { -5561, 10, -4 }, { -20439, 10, -4 }, { -11914, 10, -4 }, { -57256, 10, -4 }, { 4426, 10, -4 }, { -4636, 10, -4 }, { -21708, 10, -4 }, { -29631, 10, -4 }, { -35411, 10, -4 }, { -24949, 10, -4 }, { -44415, 10, -4 }, { -48552, 10, -4 }, { -69762, 10, -4 }, { -62775, 10, -4 }, { -72985, 10, -4 }, { -79998, 10, -4 }, { 32171, 10, -4 }, { 35012, 10, -4 }, { 26813, 10, -4 }, { 34655, 10, -4 }, { -18021, 10, -4 }, { 28722, 10, -4 }, { -1408, 10, -3 }, { -1205, 10, -4 }, { 49438, 10, -4 }, { 28312, 10, -4 }, { 27893, 10, -4 }, { 22491, 10, -4 }, { -19674, 10, -4 }, { -12465, 10, -4 }, { -12346, 10, -4 }, { 40241, 10, -4 }, { 36921, 10, -4 }, { 30354, 10, -4 } }, z { { -1598, 10, -3 }, { 9611, 10, -4 }, { 8505, 10, -4 }, { 7479, 10, -4 }, { -1865, 10, -4 }, { -2539, 10, -4 }, { -374, 10, -4 }, { 3892, 10, -4 }, { 753, 10, -4 }, { -4159, 10, -4 }, { 9323, 10, -4 }, { -14603, 10, -4 }, { -7499, 10, -4 }, { -95, 10, -2 }, { -2244, 10, -4 }, { 7985, 10, -4 }, { -15096, 10, -4 }, { -2574, 10, -4 }, { 1813, 10, -4 }, { -2958, 10, -4 }, { -2353, 10, -4 }, { -3903, 10, -4 }, { 6, 10, -2 }, { 1521, 10, -4 }, { -17173, 10, -4 }, { 403, 10, -3 }, { 2671, 10, -4 }, { 411, 10, -3 }, { 5283, 10, -4 }, { 5946, 10, -4 }, { 3987, 10, -4 }, { 9346, 10, -4 }, { -1223, 10, -4 }, { 9057, 10, -4 }, { 16371, 10, -4 }, { -8241, 10, -4 }, { 13942, 10, -4 }, { 16424, 10, -4 }, { -12425, 10, -4 }, { -2459, 10, -3 }, { -17862, 10, -4 }, { -20081, 10, -4 }, { -9261, 10, -4 }, { 5432, 10, -4 }, { 17848, 10, -4 }, { -22324, 10, -4 }, { -18967, 10, -4 }, { -8861, 10, -4 }, { 7426, 10, -4 }, { -2218, 10, -4 }, { 12187, 10, -4 }, { 4219, 10, -4 }, { -10177, 10, -4 }, { 4331, 10, -4 }, { -29, 10, -4 }, { -25527, 10, -4 }, { -19483, 10, -4 }, { 2375, 10, -4 }, { 4624, 10, -4 }, { 6833, 10, -4 }, { 5908, 10, -4 }, { -24489, 10, -4 }, { 17304, 10, -4 }, { -566, 10, -4 }, { 11116, 10, -4 }, { 9233, 10, -4 }, { 2359, 10, -3 }, { 21839, 10, -4 }, { -1073, 10, -4 }, { -14436, 10, -4 }, { -14884, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FBE500000001" }, { 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 { 941983, 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 { 71224, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", 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release "2019.06.18" }, value fval { 1498294, 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 { 3801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 104, 93, 47, 59, 15, 109, 75, 26, 106, 111, 63, 113, 89, 2, 96, 48, 35, 60, 118, 62, 73, 12, 103, 40, 34, 30, 105, 99, 67, 64, 87, 77, 32, 101, 115, 100, 83, 44, 49, 121, 66, 53, 38, 29, 61, 85, 23, 69, 11, 82, 65, 5, 117, 78, 84, 17, 112, 56, 107, 42, 19, 119, 74, 22, 98, 108, 91, 71, 110, 57, 58, 37, 86, 21, 116, 16, 31, 54, 43, 81, 28, 9, 33, 10, 36, 24, 45, 114, 88, 51, 79, 52, 18, 50, 76, 55, 70, 92, 25, 94, 39, 102, 27, 4, 3, 7, 95, 80, 72, 20, 90, 68, 46, 8, 97, 13, 120, 14, 6, 41 } } } } }, 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 { "44", "1 -0.68", "10 0.18", "13 -0.19", "14 0.3", "15 -0.18", "16 0.27", "17 0.27", "18 0.37", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.33", "22 0.48", "24 -0.15", "25 0.28", "26 0.69", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.06", "32 -0.04", "33 0.11", "34 0.28", "35 0.18", "36 0.18", "4 -0.02", "41 0.1", "5 -0.81", "50 0.1", "51 0.1", "52 0.1", "53 0.1", "55 0.27", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.37", "62 0.4", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { 92, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 4 9 31 32 33 rings", "5 7 15 21 23 24 rings", "6 23 24 27 28 29 30 rings", "6 5 10 11 12 16 17 rings", "6 6 10 14 15 21 22 rings" } } }, count { heavy-atom 36, 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 } } }