PC-Compounds ::= { { id { id cid 69741002 }, 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, f, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 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, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 29, 33, 21, 8, 9, 14, 13, 16, 21, 18, 23, 57, 18, 24, 10, 36, 37, 11, 38, 39, 12, 40, 41, 12, 42, 43, 44, 45, 15, 18, 46, 17, 47, 48, 19, 49, 50, 20, 51, 52, 19, 53, 54, 22, 55, 56, 25, 26, 58, 59, 24, 27, 28, 29, 30, 60, 61, 62, 31, 63, 32, 64, 33, 34, 65, 32, 66, 67, 35, 35, 68, 69 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 18, below 46, parity any, type tetrahedral }, planar { left 17, ltop 14, lbottom 53, right 19, rtop 15, rbottom 54, parity any, type planar } }, 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 { { -33927, 10, -4 }, { -6063, 10, -3 }, { -14742, 10, -4 }, { 49055, 10, -4 }, { -17475, 10, -4 }, { 5996, 10, -4 }, { 11324, 10, -4 }, { 62677, 10, -4 }, { 4865, 10, -3 }, { 7241, 10, -3 }, { 57923, 10, -4 }, { 72203, 10, -4 }, { -3521, 10, -4 }, { 3979, 10, -3 }, { 1477, 10, -4 }, { -26738, 10, -4 }, { 25685, 10, -4 }, { 4719, 10, -4 }, { 15603, 10, -4 }, { -32232, 10, -4 }, { -21874, 10, -4 }, { -41719, 10, -4 }, { 13954, 10, -4 }, { 1715, 10, -3 }, { -36287, 10, -4 }, { -4656, 10, -3 }, { 18494, 10, -4 }, { 25352, 10, -4 }, { -41732, 10, -4 }, { -44507, 10, -4 }, { 26644, 10, -4 }, { 30025, 10, -4 }, { -55396, 10, -4 }, { -58172, 10, -4 }, { -63617, 10, -4 }, { 62805, 10, -4 }, { 66168, 10, -4 }, { 51508, 10, -4 }, { 38508, 10, -4 }, { 82557, 10, -4 }, { 69743, 10, -4 }, { 54235, 10, -4 }, { 57782, 10, -4 }, { 76495, 10, -4 }, { 78432, 10, -4 }, { -2538, 10, -4 }, { 42197, 10, -4 }, { 4071, 10, -3 }, { -4953, 10, -4 }, { 709, 10, -4 }, { -35053, 10, -4 }, { -21601, 10, -4 }, { 23721, 10, -4 }, { 17527, 10, -4 }, { -37368, 10, -4 }, { -23842, 10, -4 }, { 1816, 10, -4 }, { -36624, 10, -4 }, { -50353, 10, -4 }, { -51959, 10, -4 }, { -53337, 10, -4 }, { -38162, 10, -4 }, { 15858, 10, -4 }, { 28044, 10, -4 }, { -40362, 10, -4 }, { 30419, 10, -4 }, { 36385, 10, -4 }, { -64568, 10, -4 }, { -74254, 10, -4 } }, y { { -22882, 10, -4 }, { -27394, 10, -4 }, { -1427, 10, -4 }, { 16698, 10, -4 }, { 7076, 10, -4 }, { -10647, 10, -4 }, { -7483, 10, -4 }, { 215, 10, -2 }, { 8483, 10, -4 }, { 9822, 10, -4 }, { -3621, 10, -4 }, { 632, 10, -4 }, { 10028, 10, -4 }, { 27962, 10, -4 }, { 20792, 10, -4 }, { 10225, 10, -4 }, { 23798, 10, -4 }, { -269, 10, -3 }, { 25087, 10, -4 }, { 24418, 10, -4 }, { 1498, 10, -4 }, { 27847, 10, -4 }, { -21283, 10, -4 }, { -19079, 10, -4 }, { -101, 10, -3 }, { 42236, 10, -4 }, { -32307, 10, -4 }, { -28319, 10, -4 }, { -13274, 10, -4 }, { 8914, 10, -4 }, { -41402, 10, -4 }, { -39463, 10, -4 }, { -15615, 10, -4 }, { 6572, 10, -4 }, { -5692, 10, -4 }, { 2734, 10, -3 }, { 2809, 10, -3 }, { 14392, 10, -4 }, { 4737, 10, -4 }, { 13654, 10, -4 }, { 4079, 10, -4 }, { -10306, 10, -4 }, { -9334, 10, -4 }, { 5875, 10, -4 }, { -8189, 10, -4 }, { 14222, 10, -4 }, { 35537, 10, -4 }, { 33015, 10, -4 }, { 29656, 10, -4 }, { 17371, 10, -4 }, { 3123, 10, -4 }, { 874, 10, -3 }, { 19474, 10, -4 }, { 29458, 10, -4 }, { 26023, 10, -4 }, { 31492, 10, -4 }, { -9011, 10, -4 }, { 26358, 10, -4 }, { 21097, 10, -4 }, { 43981, 10, -4 }, { 44475, 10, -4 }, { 49242, 10, -4 }, { -33789, 10, -4 }, { -26891, 10, -4 }, { 18467, 10, -4 }, { -50143, 10, -4 }, { -46702, 10, -4 }, { 1429, 10, -3 }, { -752, 10, -3 } }, z { { -1157, 10, -4 }, { -4192, 10, -4 }, { -181, 10, -2 }, { -7882, 10, -4 }, { 3635, 10, -4 }, { 16764, 10, -4 }, { -458, 10, -3 }, { -10601, 10, -4 }, { 4297, 10, -4 }, { -12282, 10, -4 }, { 3101, 10, -4 }, { -12, 10, -3 }, { 6089, 10, -4 }, { -6769, 10, -4 }, { -3726, 10, -4 }, { 14503, 10, -4 }, { -9638, 10, -4 }, { 572, 10, -3 }, { -885, 10, -4 }, { 13538, 10, -4 }, { -8509, 10, -4 }, { 25046, 10, -4 }, { 13362, 10, -4 }, { -7, 10, -4 }, { -10108, 10, -4 }, { 24152, 10, -4 }, { 20612, 10, -4 }, { -6701, 10, -4 }, { -6299, 10, -4 }, { -15449, 10, -4 }, { 13792, 10, -4 }, { 379, 10, -4 }, { -783, 10, -3 }, { -1698, 10, -3 }, { -13171, 10, -4 }, { -19885, 10, -4 }, { -2542, 10, -4 }, { 13102, 10, -4 }, { 6075, 10, -4 }, { -13844, 10, -4 }, { -21246, 10, -4 }, { -4782, 10, -4 }, { 12452, 10, -4 }, { 8505, 10, -4 }, { -1961, 10, -4 }, { 16203, 10, -4 }, { -1435, 10, -3 }, { 2935, 10, -4 }, { -3008, 10, -4 }, { -14113, 10, -4 }, { 14591, 10, -4 }, { 24081, 10, -4 }, { -19424, 10, -4 }, { 8882, 10, -4 }, { 4028, 10, -4 }, { 13649, 10, -4 }, { 25828, 10, -4 }, { 34636, 10, -4 }, { 24858, 10, -4 }, { 1479, 10, -3 }, { 3245, 10, -3 }, { 24638, 10, -4 }, { 31022, 10, -4 }, { -17117, 10, -4 }, { -18564, 10, -4 }, { 19041, 10, -4 }, { -465, 10, -3 }, { -21161, 10, -4 }, { -1437, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042829CA00000002" }, { 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 { 55527, 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 { 45778, 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 { "10190206 1 18341057397299096484", "11135609 187 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17770484645848038552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67994, 10, -2 }, { 166, 10, -1 }, { 487, 10, -2 }, { 195, 10, -2 }, { 56, 10, -1 }, { 185, 10, -2 }, { -87, 10, -2 }, { -468, 10, -2 }, { 565, 10, -2 }, { 134, 10, -2 }, { -246, 10, -2 }, { -237, 10, -2 }, { -76, 10, -2 }, { -529, 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 { 1439781, 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 { 3817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 18, 79, 82, 43, 47, 60, 57, 29, 68, 37, 31, 17, 22, 67, 78, 32, 8, 80, 52, 9, 28, 77, 35, 23, 48, 53, 27, 45, 76, 41, 39, 42, 11, 24, 70, 36, 65, 54, 75, 25, 33, 74, 20, 63, 62, 1, 64, 59, 15, 50, 56, 13, 69, 46, 30, 7, 55, 26, 81, 6, 5, 71, 66, 72, 51, 19, 16, 44, 4, 58, 3, 73, 38, 10, 61, 40, 12, 21, 34, 14, 49 } } } } }, 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 { "39", "1 -0.19", "13 0.48", "14 0.41", "15 0.14", "16 0.3", "17 -0.29", "18 0.01", "19 -0.29", "2 -0.19", "21 0.54", "23 -0.15", "24 0.23", "25 0.09", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "4 -0.81", "5 -0.66", "53 0.15", "54 0.15", "57 0.27", "6 0.03", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "8 0.27", "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 { 122, 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 { "9", "1 26 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 donor", "3 6 7 18 cation", "5 6 7 18 23 24 rings", "6 23 24 27 28 31 32 rings", "6 25 29 30 33 34 35 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }