PC-Compounds ::= { { id { id cid 60193678 }, 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, 72, 73, 74 }, element { f, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 37, 21, 25, 66, 30, 32, 34, 11, 15, 21, 16, 22, 28, 17, 18, 30, 30, 33, 67, 11, 12, 13, 14, 40, 41, 16, 19, 17, 42, 43, 18, 44, 45, 16, 25, 46, 47, 48, 49, 50, 22, 27, 21, 23, 24, 51, 29, 26, 52, 53, 26, 54, 55, 56, 57, 58, 59, 31, 60, 61, 62, 63, 32, 64, 32, 65, 35, 36, 68, 69, 70, 37, 71, 38, 72, 39, 39, 73, 74 }, order { 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, double, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 25, bottom 16, below 46, 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, 70, 71, 72, 73, 74 }, conformers { { x { { -85161, 10, -4 }, { 31721, 10, -4 }, { 51606, 10, -4 }, { -37742, 10, -4 }, { 36043, 10, -4 }, { 23299, 10, -4 }, { 41363, 10, -4 }, { -21402, 10, -4 }, { -39989, 10, -4 }, { 7816, 10, -4 }, { 12657, 10, -4 }, { 2005, 10, -3 }, { 263, 10, -4 }, { -1716, 10, -4 }, { 35886, 10, -4 }, { 3241, 10, -3 }, { -13406, 10, -4 }, { -15409, 10, -4 }, { 21562, 10, -4 }, { 9936, 10, -4 }, { 22595, 10, -4 }, { 35028, 10, -4 }, { 10012, 10, -4 }, { 7756, 10, -4 }, { 4509, 10, -3 }, { 1562, 10, -4 }, { 12861, 10, -4 }, { 55328, 10, -4 }, { 40205, 10, -4 }, { -3353, 10, -3 }, { 17891, 10, -4 }, { 31382, 10, -4 }, { -53931, 10, -4 }, { 49965, 10, -4 }, { -62862, 10, -4 }, { -58725, 10, -4 }, { -76587, 10, -4 }, { -72449, 10, -4 }, { -8138, 10, -3 }, { 4144, 10, -4 }, { 16887, 10, -4 }, { 6364, 10, -4 }, { -1427, 10, -4 }, { -3345, 10, -4 }, { 292, 10, -3 }, { 40813, 10, -4 }, { -12445, 10, -4 }, { -18416, 10, -4 }, { -21738, 10, -4 }, { -14592, 10, -4 }, { 105, 10, -3 }, { 19852, 10, -4 }, { 5139, 10, -4 }, { 898, 10, -4 }, { 17005, 10, -4 }, { 52862, 10, -4 }, { 39603, 10, -4 }, { -9247, 10, -4 }, { 3776, 10, -4 }, { 2253, 10, -4 }, { 61298, 10, -4 }, { 57286, 10, -4 }, { 57889, 10, -4 }, { 50764, 10, -4 }, { 11101, 10, -4 }, { 57369, 10, -4 }, { -34267, 10, -4 }, { 51936, 10, -4 }, { 56105, 10, -4 }, { 52735, 10, -4 }, { -59717, 10, -4 }, { -51874, 10, -4 }, { -76182, 10, -4 }, { -92065, 10, -4 } }, y { { 5426, 10, -4 }, { -37797, 10, -4 }, { -3092, 10, -3 }, { 8923, 10, -4 }, { 58407, 10, -4 }, { -22431, 10, -4 }, { 9906, 10, -4 }, { -3011, 10, -4 }, { 5616, 10, -4 }, { -3153, 10, -4 }, { -17846, 10, -4 }, { 5437, 10, -4 }, { 1884, 10, -4 }, { -2892, 10, -4 }, { -14623, 10, -4 }, { -15, 10, -3 }, { -473, 10, -3 }, { -9097, 10, -4 }, { 19646, 10, -4 }, { -42843, 10, -4 }, { -34265, 10, -4 }, { 22087, 10, -4 }, { -56771, 10, -4 }, { -50104, 10, -4 }, { -18971, 10, -4 }, { -61664, 10, -4 }, { 30751, 10, -4 }, { 8166, 10, -4 }, { 34955, 10, -4 }, { 4168, 10, -4 }, { 43676, 10, -4 }, { 4573, 10, -3 }, { 67, 10, -2 }, { 59853, 10, -4 }, { 5498, 10, -4 }, { 8976, 10, -4 }, { 657, 10, -3 }, { 10051, 10, -4 }, { 8845, 10, -4 }, { -24582, 10, -4 }, { -18551, 10, -4 }, { 334, 10, -4 }, { 12678, 10, -4 }, { 7506, 10, -4 }, { -7962, 10, -4 }, { -16573, 10, -4 }, { -15465, 10, -4 }, { -328, 10, -4 }, { -814, 10, -3 }, { -19846, 10, -4 }, { -37214, 10, -4 }, { -61565, 10, -4 }, { -5742, 10, -3 }, { -45484, 10, -4 }, { -52827, 10, -4 }, { -11589, 10, -4 }, { -20813, 10, -4 }, { -60692, 10, -4 }, { -7174, 10, -3 }, { 29465, 10, -4 }, { 10321, 10, -4 }, { -1965, 10, -4 }, { 15083, 10, -4 }, { 35992, 10, -4 }, { 52146, 10, -4 }, { -33562, 10, -4 }, { 6061, 10, -4 }, { 70566, 10, -4 }, { 56348, 10, -4 }, { 55109, 10, -4 }, { 3452, 10, -4 }, { 9934, 10, -4 }, { 11824, 10, -4 }, { 9681, 10, -4 } }, z { { -12864, 10, -4 }, { 15757, 10, -4 }, { -6954, 10, -4 }, { -19382, 10, -4 }, { 4219, 10, -4 }, { 536, 10, -4 }, { 2092, 10, -4 }, { -8217, 10, -4 }, { 3467, 10, -4 }, { -5819, 10, -4 }, { -8677, 10, -4 }, { -2897, 10, -4 }, { -18476, 10, -4 }, { 6498, 10, -4 }, { 598, 10, -4 }, { -2, 10, -2 }, { -20344, 10, -4 }, { 3712, 10, -4 }, { -1493, 10, -4 }, { 6709, 10, -4 }, { 8127, 10, -4 }, { 1425, 10, -4 }, { 13347, 10, -4 }, { -6729, 10, -4 }, { -108, 10, -2 }, { 14, 10, -2 }, { -2212, 10, -4 }, { 5543, 10, -4 }, { 3344, 10, -4 }, { -8805, 10, -4 }, { -3, 10, -2 }, { 2392, 10, -4 }, { 5757, 10, -4 }, { 6945, 10, -4 }, { -4891, 10, -4 }, { 18658, 10, -4 }, { -2639, 10, -4 }, { 2091, 10, -3 }, { 10263, 10, -4 }, { -8517, 10, -4 }, { -18777, 10, -4 }, { -27465, 10, -4 }, { -17859, 10, -4 }, { 9635, 10, -4 }, { 15053, 10, -4 }, { 102, 10, -2 }, { -22297, 10, -4 }, { -29021, 10, -4 }, { 12545, 10, -4 }, { 1799, 10, -4 }, { 9945, 10, -4 }, { 13958, 10, -4 }, { 23111, 10, -4 }, { -1387, 10, -3 }, { -1195, 10, -3 }, { -12966, 10, -4 }, { -20094, 10, -4 }, { 294, 10, -3 }, { -2199, 10, -4 }, { -4137, 10, -4 }, { -3354, 10, -4 }, { 9062, 10, -4 }, { 13614, 10, -4 }, { 5484, 10, -4 }, { -908, 10, -4 }, { -14327, 10, -4 }, { 11835, 10, -4 }, { 8062, 10, -4 }, { -1422, 10, -4 }, { 16422, 10, -4 }, { -15056, 10, -4 }, { 27042, 10, -4 }, { 30953, 10, -4 }, { 12013, 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 "03967B8E00000001" }, { 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 { 1158573, 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 { 6615, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18196373607546291702", "10675989 125 18342177821123299536", "10816530 23 18337111297306478627", "11377469 6 17772754862174962153", "11505856 67 17036155025975082245", "11763715 3 17618531795022817327", "12128747 34 17970064449100445813", "12522641 24 18337395946733044473", "12677640 9 17474106978660501229", "13782708 43 17532373067844188915", "13785724 45 17622734120206948111", "14400156 188 18263656073434287003", "14415360 78 18264201577377413772", "14849402 71 18412552002507461700", "15131766 46 18127679630047926861", "15439362 3 18268993253737112164", "15444296 8 17046279895985010535", "15484559 13 18341620287149817694", "15950262 2 15839263879785687330", "16096371 109 18408605864171088497", 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datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1636987, 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 { 4132, 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, 83, 5, 47, 92, 37, 67, 12, 30, 49, 24, 39, 10, 72, 76, 22, 13, 61, 86, 32, 70, 91, 52, 16, 14, 38, 65, 87, 88, 48, 73, 21, 63, 78, 31, 71, 53, 45, 69, 79, 90, 9, 15, 68, 46, 23, 77, 82, 84, 7, 54, 81, 50, 59, 64, 74, 29, 28, 27, 20, 26, 11, 55, 94, 19, 57, 60, 25, 18, 58, 33, 6, 51, 62, 43, 41, 35, 80, 75, 34, 36, 40, 3, 56, 42, 85, 89, 8, 4, 2, 95, 66, 17, 93, 44 } } } } }, 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 { "42", "1 -0.19", "10 0.18", "11 0.3", "12 -0.18", "15 0.48", "16 -0.33", "17 0.3", "18 0.3", "2 -0.57", "20 0.05", "21 0.58", "22 -0.15", "25 0.28", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.68", "30 0.69", "31 -0.15", "32 0.08", "33 0.12", "34 0.28", "35 -0.15", "36 -0.15", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.57", "5 -0.36", "6 -0.66", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "67 0.37", "7 0.05", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.66", "9 -0.55" } }, { 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 { 94, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 9 donor", "4 20 23 24 26 rings", "5 7 12 16 19 22 rings", "6 19 22 27 29 31 32 rings", "6 33 35 36 37 38 39 rings", "6 6 10 11 12 15 16 rings", "6 8 10 13 14 17 18 rings" } } }, count { heavy-atom 39, 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 2 } } }