PC-Compounds ::= { { id { id cid 54657116 }, 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 }, element { o, 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, 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, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36 }, aid2 { 12, 15, 16, 21, 18, 22, 29, 33, 36, 34, 36, 11, 18, 19, 22, 27, 53, 25, 29, 57, 12, 13, 37, 16, 38, 14, 39, 40, 15, 41, 42, 17, 43, 44, 45, 22, 46, 47, 20, 48, 49, 50, 21, 23, 24, 25, 51, 26, 52, 26, 54, 28, 55, 56, 58, 59, 60, 30, 31, 32, 33, 61, 35, 62, 34, 35, 63, 64, 65 }, order { single, single, single, single, double, double, 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, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 13, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 17, bottom 14, below 43, 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 }, conformers { { x { { 43594, 10, -4 }, { 1975, 10, -3 }, { 1586, 10, -4 }, { 74763, 10, -4 }, { -37893, 10, -4 }, { -73039, 10, -4 }, { -91329, 10, -4 }, { 20518, 10, -4 }, { 78446, 10, -4 }, { -32212, 10, -4 }, { 26435, 10, -4 }, { 36184, 10, -4 }, { 33031, 10, -4 }, { 40725, 10, -4 }, { 507, 10, -2 }, { 29184, 10, -4 }, { 58782, 10, -4 }, { 7615, 10, -4 }, { 28334, 10, -4 }, { 816, 10, -4 }, { 7054, 10, -4 }, { 71397, 10, -4 }, { -12324, 10, -4 }, { 15, 10, -3 }, { -19117, 10, -4 }, { -12906, 10, -4 }, { 90874, 10, -4 }, { 8848, 10, -3 }, { -40593, 10, -4 }, { -5422, 10, -3 }, { -56308, 10, -4 }, { -64892, 10, -4 }, { -69123, 10, -4 }, { -79569, 10, -4 }, { -77774, 10, -4 }, { -8712, 10, -3 }, { 18272, 10, -4 }, { 4331, 10, -3 }, { 40097, 10, -4 }, { 25391, 10, -4 }, { 4584, 10, -3 }, { 33644, 10, -4 }, { 57394, 10, -4 }, { 24833, 10, -4 }, { 36797, 10, -4 }, { 61929, 10, -4 }, { 52798, 10, -4 }, { 38712, 10, -4 }, { 24362, 10, -4 }, { 27809, 10, -4 }, { -17225, 10, -4 }, { 4859, 10, -4 }, { 74761, 10, -4 }, { -17564, 10, -4 }, { 96066, 10, -4 }, { 97047, 10, -4 }, { -35979, 10, -4 }, { 83392, 10, -4 }, { 82235, 10, -4 }, { 97981, 10, -4 }, { -48364, 10, -4 }, { -63315, 10, -4 }, { -86032, 10, -4 }, { -89398, 10, -4 }, { -92792, 10, -4 } }, y { { 2863, 10, -4 }, { -1298, 10, -3 }, { -39568, 10, -4 }, { 5446, 10, -4 }, { 17264, 10, -4 }, { 1641, 10, -4 }, { 10537, 10, -4 }, { -2712, 10, -3 }, { 25911, 10, -4 }, { -835, 10, -4 }, { -13913, 10, -4 }, { -8579, 10, -4 }, { -14492, 10, -4 }, { -1759, 10, -4 }, { 89, 10, -3 }, { -3644, 10, -4 }, { 13495, 10, -4 }, { -28846, 10, -4 }, { -39201, 10, -4 }, { -17204, 10, -4 }, { -9681, 10, -4 }, { 14223, 10, -4 }, { -14344, 10, -4 }, { 692, 10, -4 }, { -3813, 10, -4 }, { 3671, 10, -4 }, { 29181, 10, -4 }, { 34727, 10, -4 }, { 9182, 10, -4 }, { 9687, 10, -4 }, { 5019, 10, -4 }, { 14876, 10, -4 }, { 57, 10, -2 }, { 1078, 10, -3 }, { 15456, 10, -4 }, { 4739, 10, -4 }, { -6641, 10, -4 }, { -16457, 10, -4 }, { -22844, 10, -4 }, { -16264, 10, -4 }, { -2802, 10, -4 }, { 6579, 10, -4 }, { -774, 10, -3 }, { 6326, 10, -4 }, { -209, 10, -3 }, { 13768, 10, -4 }, { 22456, 10, -4 }, { -37615, 10, -4 }, { -47705, 10, -4 }, { -4159, 10, -3 }, { -20286, 10, -4 }, { 6449, 10, -4 }, { 32599, 10, -4 }, { 11881, 10, -4 }, { 36546, 10, -4 }, { 20153, 10, -4 }, { -7147, 10, -4 }, { 27431, 10, -4 }, { 43715, 10, -4 }, { 37363, 10, -4 }, { 1259, 10, -4 }, { 1847, 10, -3 }, { 19438, 10, -4 }, { 11788, 10, -4 }, { -4489, 10, -4 } }, z { { 967, 10, -4 }, { -2154, 10, -3 }, { -2177, 10, -4 }, { -388, 10, -4 }, { -20015, 10, -4 }, { 25176, 10, -4 }, { 12251, 10, -4 }, { 3583, 10, -4 }, { 9989, 10, -4 }, { -6123, 10, -4 }, { 7286, 10, -4 }, { -3541, 10, -4 }, { 21219, 10, -4 }, { 24348, 10, -4 }, { 13144, 10, -4 }, { -16324, 10, -4 }, { 15888, 10, -4 }, { -164, 10, -3 }, { 6125, 10, -4 }, { -7556, 10, -4 }, { -17542, 10, -4 }, { 7513, 10, -4 }, { -3776, 10, -4 }, { -23845, 10, -4 }, { -9915, 10, -4 }, { -19935, 10, -4 }, { 3383, 10, -4 }, { -10506, 10, -4 }, { -11195, 10, -4 }, { -5276, 10, -4 }, { 7723, 10, -4 }, { -12818, 10, -4 }, { 1279, 10, -3 }, { 541, 10, -3 }, { -7446, 10, -4 }, { 24764, 10, -4 }, { 8247, 10, -4 }, { -6279, 10, -4 }, { 21887, 10, -4 }, { 28883, 10, -4 }, { 33981, 10, -4 }, { 25185, 10, -4 }, { 12027, 10, -4 }, { -14681, 10, -4 }, { -24076, 10, -4 }, { 26394, 10, -4 }, { 13829, 10, -4 }, { 3085, 10, -4 }, { 505, 10, -4 }, { 16783, 10, -4 }, { 3903, 10, -4 }, { -31765, 10, -4 }, { 16691, 10, -4 }, { -25198, 10, -4 }, { 9592, 10, -4 }, { 2816, 10, -4 }, { 89, 10, -3 }, { -16891, 10, -4 }, { -10108, 10, -4 }, { -15251, 10, -4 }, { 14065, 10, -4 }, { -22959, 10, -4 }, { -13231, 10, -4 }, { 32843, 10, -4 }, { 26442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342005C00000001" }, { 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 { 1151449, 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 { 66133, 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 18187080637983384493", "10483366 6 15410897362070460346", "10674148 151 16487249989790543112", "10917259 69 8573897679099305055", "10920273 25 18340215171709140576", "10952577 141 18340492287499521124", "11135609 201 18342174466399399841", "11411753 3 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68483, 10, -2 }, { 2864, 10, -2 }, { 341, 10, -2 }, { 239, 10, -2 }, { 1355, 10, -2 }, { 193, 10, -2 }, { 4, 10, -1 }, { -3294, 10, -2 }, { 154, 10, -1 }, { -768, 10, -2 }, { -18, 10, -2 }, { 169, 10, -2 }, { -21, 10, -2 }, { 15, 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 { 1485526, 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 { 3685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 35, 14, 62, 84, 56, 69, 5, 15, 53, 68, 58, 91, 54, 23, 82, 24, 98, 18, 38, 72, 45, 30, 104, 55, 12, 36, 74, 64, 83, 99, 4, 103, 86, 81, 41, 16, 70, 87, 101, 61, 67, 44, 11, 93, 97, 96, 47, 31, 40, 33, 52, 57, 50, 90, 34, 6, 37, 85, 100, 79, 78, 94, 48, 65, 66, 21, 9, 51, 17, 7, 92, 76, 13, 75, 26, 95, 80, 32, 73, 59, 46, 27, 106, 71, 22, 60, 102, 105, 43, 25, 42, 63, 2, 88, 89, 77, 10, 39, 19, 8, 29, 20, 28, 3 } } } } }, 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 { "41", "1 -0.56", "10 -0.55", "11 0.3", "12 0.28", "15 0.28", "16 0.28", "17 0.06", "18 0.54", "19 0.3", "2 -0.36", "20 0.09", "21 0.08", "22 0.57", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 0.3", "29 0.54", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 0.56", "4 -0.57", "5 -0.57", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "57 0.37", "6 -0.36", "61 0.15", "62 0.15", "63 0.15", "7 -0.36", "8 -0.66", "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 { 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 { "13", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 6 7 33 34 36 rings", "6 1 11 12 13 14 15 rings", "6 20 21 23 24 25 26 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }