PC-Compounds ::= { { id { id cid 60187432 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 23, 56, 22, 24, 28, 35, 12, 31, 14, 15, 22, 16, 19, 24, 18, 21, 48, 22, 29, 53, 24, 30, 55, 32, 14, 15, 16, 17, 41, 42, 43, 44, 45, 46, 18, 20, 19, 23, 47, 21, 25, 26, 49, 50, 27, 51, 28, 52, 28, 54, 31, 32, 33, 34, 36, 37, 38, 57, 39, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 40, 68, 40, 69 }, order { single, single, single, double, double, 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, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 8, top 23, bottom 18, below 47, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -79756, 10, -4 }, { -34839, 10, -4 }, { 26268, 10, -4 }, { -29932, 10, -4 }, { 27219, 10, -4 }, { 67955, 10, -4 }, { 17209, 10, -4 }, { -22279, 10, -4 }, { -10382, 10, -4 }, { 39548, 10, -4 }, { -4414, 10, -3 }, { 74658, 10, -4 }, { 1786, 10, -4 }, { 3395, 10, -4 }, { 1578, 10, -3 }, { -9219, 10, -4 }, { 438, 10, -4 }, { -11691, 10, -4 }, { -24311, 10, -4 }, { 9474, 10, -4 }, { 2392, 10, -4 }, { 27727, 10, -4 }, { -2852, 10, -3 }, { -32068, 10, -4 }, { 22825, 10, -4 }, { 8075, 10, -4 }, { 28616, 10, -4 }, { 21342, 10, -4 }, { 52171, 10, -4 }, { -53241, 10, -4 }, { 54571, 10, -4 }, { 65024, 10, -4 }, { -50501, 10, -4 }, { -6494, 10, -3 }, { 19249, 10, -4 }, { 45971, 10, -4 }, { 68647, 10, -4 }, { -5946, 10, -3 }, { -739, 10, -2 }, { -71159, 10, -4 }, { -2276, 10, -4 }, { 2361, 10, -4 }, { 23106, 10, -4 }, { 15966, 10, -4 }, { -9168, 10, -4 }, { -772, 10, -3 }, { -32, 10, -1 }, { -17714, 10, -4 }, { -3578, 10, -3 }, { -2001, 10, -3 }, { 28739, 10, -4 }, { 1878, 10, -4 }, { 3996, 10, -3 }, { 38924, 10, -4 }, { -46783, 10, -4 }, { -37483, 10, -4 }, { -41474, 10, -4 }, { -67194, 10, -4 }, { 25496, 10, -4 }, { 16292, 10, -4 }, { 10661, 10, -4 }, { 43038, 10, -4 }, { 51283, 10, -4 }, { 3701, 10, -3 }, { 64029, 10, -4 }, { 79476, 10, -4 }, { 65192, 10, -4 }, { -5731, 10, -3 }, { -83008, 10, -4 } }, y { { 31448, 10, -4 }, { -34137, 10, -4 }, { 2454, 10, -3 }, { 21681, 10, -4 }, { -55545, 10, -4 }, { 36964, 10, -4 }, { 12274, 10, -4 }, { -204, 10, -4 }, { -32986, 10, -4 }, { 18051, 10, -4 }, { 4967, 10, -4 }, { 26822, 10, -4 }, { 598, 10, -4 }, { 1078, 10, -3 }, { 4816, 10, -4 }, { 3922, 10, -4 }, { -14112, 10, -4 }, { -20414, 10, -4 }, { -14809, 10, -4 }, { -22835, 10, -4 }, { -3473, 10, -3 }, { 18813, 10, -4 }, { -21966, 10, -4 }, { 9801, 10, -4 }, { -22108, 10, -4 }, { -45878, 10, -4 }, { -33191, 10, -4 }, { -44897, 10, -4 }, { 23561, 10, -4 }, { 11734, 10, -4 }, { 34913, 10, -4 }, { 1894, 10, -3 }, { 24749, 10, -4 }, { 5379, 10, -4 }, { -67249, 10, -4 }, { 44821, 10, -4 }, { 6977, 10, -4 }, { 31411, 10, -4 }, { 1204, 10, -3 }, { 25056, 10, -4 }, { 20092, 10, -4 }, { 6865, 10, -4 }, { -3167, 10, -4 }, { 11366, 10, -4 }, { 14581, 10, -4 }, { -1603, 10, -4 }, { -16139, 10, -4 }, { -39934, 10, -4 }, { -15965, 10, -4 }, { -24094, 10, -4 }, { -13104, 10, -4 }, { -54666, 10, -4 }, { 10942, 10, -4 }, { -32557, 10, -4 }, { -456, 10, -3 }, { -38495, 10, -4 }, { 30102, 10, -4 }, { -4762, 10, -4 }, { -74709, 10, -4 }, { -71544, 10, -4 }, { -65372, 10, -4 }, { 41406, 10, -4 }, { 54322, 10, -4 }, { 46948, 10, -4 }, { -1967, 10, -4 }, { 5359, 10, -4 }, { 7958, 10, -4 }, { 41523, 10, -4 }, { 7096, 10, -4 } }, z { { 25171, 10, -4 }, { -22266, 10, -4 }, { 13448, 10, -4 }, { -15701, 10, -4 }, { 19535, 10, -4 }, { 6822, 10, -4 }, { -3458, 10, -4 }, { -15441, 10, -4 }, { -207, 10, -3 }, { -4687, 10, -4 }, { -8089, 10, -4 }, { 9, 10, -3 }, { -10809, 10, -4 }, { 744, 10, -4 }, { -1582, 10, -3 }, { -21031, 10, -4 }, { -5885, 10, -4 }, { -7279, 10, -4 }, { -12965, 10, -4 }, { 66, 10, -3 }, { 2852, 10, -4 }, { 2651, 10, -4 }, { -25781, 10, -4 }, { -13157, 10, -4 }, { 5145, 10, -4 }, { 9133, 10, -4 }, { 11441, 10, -4 }, { 13377, 10, -4 }, { -1446, 10, -4 }, { 406, 10, -4 }, { 5836, 10, -4 }, { -4763, 10, -4 }, { 4609, 10, -4 }, { 4569, 10, -4 }, { 21224, 10, -4 }, { 12454, 10, -4 }, { -12551, 10, -4 }, { 12971, 10, -4 }, { 12931, 10, -4 }, { 17132, 10, -4 }, { -196, 10, -4 }, { 10906, 10, -4 }, { -17207, 10, -4 }, { -24596, 10, -4 }, { -23531, 10, -4 }, { -30388, 10, -4 }, { -5279, 10, -4 }, { -1687, 10, -4 }, { -31373, 10, -4 }, { -32343, 10, -4 }, { 3833, 10, -4 }, { 10414, 10, -4 }, { -11935, 10, -4 }, { 14844, 10, -4 }, { -10391, 10, -4 }, { -30546, 10, -4 }, { 1935, 10, -4 }, { 1369, 10, -4 }, { 26248, 10, -4 }, { 11591, 10, -4 }, { 27758, 10, -4 }, { 22421, 10, -4 }, { 13697, 10, -4 }, { 6551, 10, -4 }, { -8239, 10, -4 }, { -12767, 10, -4 }, { -22893, 10, -4 }, { 16298, 10, -4 }, { 16175, 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 "0396632800000001" }, { 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 { 110396, 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 { 81386, 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 { "10190108 129 18262529095701506732", "10985338 8 17130995244070188157", "11497681 19 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release "2019.06.18" }, value fval { 166368, 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 { 4111, 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, 80, 114, 50, 63, 43, 82, 119, 115, 57, 93, 112, 27, 78, 59, 20, 100, 96, 56, 49, 38, 65, 54, 67, 86, 88, 90, 85, 73, 29, 110, 81, 103, 74, 22, 61, 111, 116, 28, 66, 45, 97, 64, 62, 11, 87, 32, 51, 106, 47, 118, 55, 44, 12, 79, 92, 69, 68, 91, 75, 94, 35, 58, 101, 102, 26, 7, 107, 31, 39, 36, 71, 52, 117, 8, 98, 53, 76, 113, 37, 99, 19, 46, 41, 48, 24, 77, 72, 83, 5, 21, 42, 105, 95, 16, 4, 34, 109, 23, 70, 10, 17, 60, 14, 30, 108, 13, 89, 84, 2, 9, 33, 18, 3, 6, 25, 104, 40, 15 } } } } }, 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 { "50", "1 -0.19", "10 -0.49", "11 -0.55", "12 -0.41", "13 0.16", "14 0.22", "15 0.22", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.68", "21 -0.15", "22 0.69", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.06", "3 -0.57", "30 0.12", "31 -0.04", "32 0.11", "33 -0.15", "34 -0.15", "35 0.28", "36 0.18", "37 0.18", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.19", "48 0.27", "5 -0.36", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "6 -0.02", "68 0.15", "69 0.15", "7 -0.51", "8 -0.66", "9 0.03" } }, { 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 { "16", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 cation", "1 9 donor", "4 7 13 14 15 rings", "5 6 12 29 31 32 rings", "5 9 17 18 20 21 rings", "6 20 21 25 26 27 28 rings", "6 30 33 34 38 39 40 rings", "6 8 13 16 17 18 19 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }