PC-Compounds ::= { { id { id cid 70524462 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 49, 25, 27, 26, 28, 12, 13, 17, 9, 14, 38, 17, 20, 17, 21, 21, 52, 53, 10, 11, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 39, 40, 16, 41, 18, 19, 42, 43, 44, 45, 46, 47, 48, 22, 23, 22, 24, 25, 50, 26, 51, 26, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 14, bottom 16, below 41, 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 }, conformers { { x { { 78346, 10, -4 }, { -56087, 10, -4 }, { -69098, 10, -4 }, { 6418, 10, -4 }, { 48783, 10, -4 }, { -1411, 10, -3 }, { -12798, 10, -4 }, { -32254, 10, -4 }, { 34964, 10, -4 }, { 2754, 10, -3 }, { 27743, 10, -4 }, { 12902, 10, -4 }, { 13127, 10, -4 }, { 56909, 10, -4 }, { 71272, 10, -4 }, { 72485, 10, -4 }, { -7499, 10, -4 }, { 87002, 10, -4 }, { 65086, 10, -4 }, { -27477, 10, -4 }, { -26194, 10, -4 }, { -34179, 10, -4 }, { -35134, 10, -4 }, { -4816, 10, -3 }, { -4904, 10, -3 }, { -55563, 10, -4 }, { -6067, 10, -3 }, { -74313, 10, -4 }, { 34813, 10, -4 }, { 32101, 10, -4 }, { 27949, 10, -4 }, { 28151, 10, -4 }, { 32725, 10, -4 }, { 8055, 10, -4 }, { 12197, 10, -4 }, { 12499, 10, -4 }, { 8484, 10, -4 }, { 52796, 10, -4 }, { 57401, 10, -4 }, { 526, 10, -2 }, { 76195, 10, -4 }, { 67798, 10, -4 }, { 87405, 10, -4 }, { 92648, 10, -4 }, { 92077, 10, -4 }, { 66453, 10, -4 }, { 54309, 10, -4 }, { 68772, 10, -4 }, { 87855, 10, -4 }, { -30194, 10, -4 }, { -53527, 10, -4 }, { -40223, 10, -4 }, { -25949, 10, -4 }, { -66152, 10, -4 }, { -67419, 10, -4 }, { -52202, 10, -4 }, { -85221, 10, -4 }, { -7146, 10, -3 }, { -70756, 10, -4 } }, y { { 13794, 10, -4 }, { 26059, 10, -4 }, { 1848, 10, -4 }, { -7501, 10, -4 }, { -7097, 10, -4 }, { 3627, 10, -4 }, { -20292, 10, -4 }, { -33089, 10, -4 }, { -6592, 10, -4 }, { 4962, 10, -4 }, { -19772, 10, -4 }, { 5498, 10, -4 }, { -19162, 10, -4 }, { 3063, 10, -4 }, { 3399, 10, -4 }, { 5639, 10, -4 }, { -8104, 10, -4 }, { 6454, 10, -4 }, { 18413, 10, -4 }, { 3121, 10, -4 }, { -2044, 10, -3 }, { -9049, 10, -4 }, { 1474, 10, -3 }, { -9459, 10, -4 }, { 14416, 10, -4 }, { 2305, 10, -4 }, { 30156, 10, -4 }, { 3066, 10, -4 }, { -5163, 10, -4 }, { 14646, 10, -4 }, { 3769, 10, -4 }, { -21945, 10, -4 }, { -28086, 10, -4 }, { 13372, 10, -4 }, { 8335, 10, -4 }, { -18552, 10, -4 }, { -28626, 10, -4 }, { -16271, 10, -4 }, { 1074, 10, -4 }, { 13093, 10, -4 }, { -6063, 10, -4 }, { -283, 10, -3 }, { 6817, 10, -4 }, { -2346, 10, -4 }, { 15384, 10, -4 }, { 20304, 10, -4 }, { 17595, 10, -4 }, { 27194, 10, -4 }, { 1226, 10, -3 }, { 24318, 10, -4 }, { -18787, 10, -4 }, { -33675, 10, -4 }, { -41025, 10, -4 }, { 39547, 10, -4 }, { 22662, 10, -4 }, { 31842, 10, -4 }, { 2577, 10, -4 }, { 12675, 10, -4 }, { -5155, 10, -4 } }, z { { -1054, 10, -3 }, { -665, 10, -4 }, { 3384, 10, -4 }, { -2919, 10, -4 }, { -2597, 10, -4 }, { -2205, 10, -4 }, { 406, 10, -4 }, { 3772, 10, -4 }, { -7335, 10, -4 }, { -585, 10, -4 }, { -4403, 10, -4 }, { -4982, 10, -4 }, { -8835, 10, -4 }, { -9137, 10, -4 }, { -3742, 10, -4 }, { 1152, 10, -3 }, { -1508, 10, -4 }, { 16338, 10, -4 }, { 15679, 10, -4 }, { -84, 10, -3 }, { 1734, 10, -4 }, { 121, 10, -3 }, { -1422, 10, -4 }, { 2624, 10, -4 }, { -26, 10, -4 }, { 2, 10, -1 }, { -13535, 10, -4 }, { 16609, 10, -4 }, { -18231, 10, -4 }, { -2885, 10, -4 }, { 1033, 10, -3 }, { 6357, 10, -4 }, { -9539, 10, -4 }, { 917, 10, -4 }, { -15555, 10, -4 }, { -19772, 10, -4 }, { -5834, 10, -4 }, { -4529, 10, -4 }, { -1993, 10, -3 }, { -8292, 10, -4 }, { -6339, 10, -4 }, { 16687, 10, -4 }, { 27279, 10, -4 }, { 13088, 10, -4 }, { 12545, 10, -4 }, { 26387, 10, -4 }, { 13996, 10, -4 }, { 10275, 10, -4 }, { -924, 10, -3 }, { -2993, 10, -4 }, { 4123, 10, -4 }, { 9985, 10, -4 }, { 3779, 10, -4 }, { -1239, 10, -3 }, { -1779, 10, -3 }, { -20263, 10, -4 }, { 16046, 10, -4 }, { 21005, 10, -4 }, { 22902, 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 "04341E2E00000003" }, { 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 { 1017381, 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 { 60931, 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 { "10 15 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50 17845644958709713638", "504843 32 17060051609951061670", "5104073 3 18261676965256635083", "5364581 5 18194399120279800688", "5758199 1 18201443570824412234", "58902169 19 14764342752345337832", "59682541 35 18410302423935284347", "5969126 39 18199181979155835823", "636775 72 18272086102125029800", "999808 66 10953739984480634296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53371, 10, -2 }, { 2462, 10, -2 }, { 258, 10, -2 }, { 117, 10, -2 }, { 2832, 10, -2 }, { 29, 10, -2 }, { -29, 10, -2 }, { -1489, 10, -2 }, { -709, 10, -2 }, { -347, 10, -2 }, { 34, 10, -2 }, { 103, 10, -2 }, { -46, 10, -2 }, { 218, 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 { 111683, 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 { 3023, 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 { 3, 74, 21, 34, 61, 27, 29, 40, 15, 49, 36, 51, 26, 28, 68, 63, 81, 13, 44, 69, 39, 57, 11, 67, 52, 65, 16, 58, 75, 25, 30, 14, 45, 22, 66, 76, 53, 19, 62, 37, 77, 56, 43, 33, 80, 6, 55, 50, 70, 71, 10, 31, 73, 20, 48, 7, 72, 41, 17, 47, 42, 82, 38, 5, 35, 59, 9, 64, 54, 4, 8, 12, 46, 60, 79, 24, 2, 23, 18, 32, 78, 1 } } } } }, 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 { "28", "1 -0.68", "12 0.37", "13 0.37", "14 0.27", "15 0.28", "17 0.72", "2 -0.36", "20 0.31", "21 0.41", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "38 0.36", "4 -0.84", "49 0.4", "5 -0.9", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.27" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 8 donor", "3 16 18 19 hydrophobe", "4 4 6 7 17 cation", "6 20 22 23 24 25 26 rings", "6 4 9 10 11 12 13 rings", "6 6 7 17 20 21 22 rings" } } }, count { heavy-atom 28, 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 3 } } }