PC-Compounds ::= { { id { id cid 72669171 }, 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 { cl, f, f, f, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33 }, aid2 { 28, 30, 30, 30, 21, 22, 11, 12, 17, 15, 18, 46, 16, 21, 24, 22, 23, 53, 13, 15, 34, 16, 19, 20, 14, 35, 36, 18, 22, 37, 38, 39, 40, 41, 21, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 25, 26, 27, 28, 29, 30, 54, 55, 56, 57, 58, 59, 60, 61, 31, 32, 62, 33, 63, 33, 64, 65 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 18, bottom 22, below 37, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -40788, 10, -4 }, { 68987, 10, -4 }, { 56461, 10, -4 }, { 76667, 10, -4 }, { -2989, 10, -3 }, { 2992, 10, -3 }, { -14597, 10, -4 }, { 16528, 10, -4 }, { -40779, 10, -4 }, { 44477, 10, -4 }, { -899, 10, -4 }, { -25123, 10, -4 }, { 8834, 10, -4 }, { 23262, 10, -4 }, { 2694, 10, -4 }, { -38594, 10, -4 }, { -17713, 10, -4 }, { 25998, 10, -4 }, { -21878, 10, -4 }, { -2692, 10, -3 }, { -30108, 10, -4 }, { 32743, 10, -4 }, { 55166, 10, -4 }, { -53519, 10, -4 }, { 60195, 10, -4 }, { 49621, 10, -4 }, { 66342, 10, -4 }, { -54637, 10, -4 }, { -64915, 10, -4 }, { 65592, 10, -4 }, { -67151, 10, -4 }, { -77429, 10, -4 }, { -78547, 10, -4 }, { 43, 10, -3 }, { 7464, 10, -4 }, { 6802, 10, -4 }, { 2478, 10, -3 }, { 1969, 10, -4 }, { -3641, 10, -4 }, { -46958, 10, -4 }, { -38822, 10, -4 }, { -9868, 10, -4 }, { -1976, 10, -3 }, { 36139, 10, -4 }, { 25634, 10, -4 }, { 17571, 10, -4 }, { -12829, 10, -4 }, { -30018, 10, -4 }, { -21327, 10, -4 }, { -17769, 10, -4 }, { -29478, 10, -4 }, { -34931, 10, -4 }, { 45761, 10, -4 }, { 68222, 10, -4 }, { 52372, 10, -4 }, { 44841, 10, -4 }, { 57683, 10, -4 }, { 42223, 10, -4 }, { 74936, 10, -4 }, { 62818, 10, -4 }, { 69832, 10, -4 }, { -64215, 10, -4 }, { -68195, 10, -4 }, { -86301, 10, -4 }, { -8829, 10, -3 } }, y { { -25623, 10, -4 }, { -623, 10, -3 }, { 7003, 10, -4 }, { 2036, 10, -4 }, { -12313, 10, -4 }, { -14308, 10, -4 }, { 8779, 10, -4 }, { 28578, 10, -4 }, { 293, 10, -3 }, { -3044, 10, -4 }, { 13553, 10, -4 }, { 16188, 10, -4 }, { 1729, 10, -4 }, { 6744, 10, -4 }, { 24002, 10, -4 }, { 15768, 10, -4 }, { 6797, 10, -4 }, { 17473, 10, -4 }, { 31038, 10, -4 }, { 9006, 10, -4 }, { -1978, 10, -4 }, { -4686, 10, -4 }, { -12769, 10, -4 }, { -366, 10, -3 }, { -1508, 10, -3 }, { -26056, 10, -4 }, { -7967, 10, -4 }, { -1669, 10, -3 }, { 325, 10, -3 }, { -2893, 10, -4 }, { -2281, 10, -3 }, { -2869, 10, -4 }, { -15899, 10, -4 }, { 17784, 10, -4 }, { -4052, 10, -4 }, { -5205, 10, -4 }, { 11039, 10, -4 }, { 20173, 10, -4 }, { 32858, 10, -4 }, { 17845, 10, -4 }, { 23437, 10, -4 }, { 1308, 10, -4 }, { 16079, 10, -4 }, { 21448, 10, -4 }, { 13226, 10, -4 }, { 32941, 10, -4 }, { 3267, 10, -3 }, { 35547, 10, -4 }, { 36875, 10, -4 }, { 9459, 10, -4 }, { -1559, 10, -4 }, { 13608, 10, -4 }, { 5457, 10, -4 }, { -22574, 10, -4 }, { -19521, 10, -4 }, { -24656, 10, -4 }, { -33377, 10, -4 }, { -3066, 10, -3 }, { -14754, 10, -4 }, { -7402, 10, -4 }, { 2067, 10, -4 }, { 13387, 10, -4 }, { -32959, 10, -4 }, { 2506, 10, -4 }, { -20663, 10, -4 } }, z { { 6943, 10, -4 }, { -23933, 10, -4 }, { -12011, 10, -4 }, { -5346, 10, -4 }, { -18434, 10, -4 }, { -3768, 10, -4 }, { 3067, 10, -4 }, { -4201, 10, -4 }, { -4008, 10, -4 }, { 10487, 10, -4 }, { 4919, 10, -4 }, { 1043, 10, -3 }, { 4424, 10, -4 }, { 5279, 10, -4 }, { -5727, 10, -4 }, { 2701, 10, -4 }, { -11065, 10, -4 }, { -5286, 10, -4 }, { 1315, 10, -3 }, { 23956, 10, -4 }, { -11772, 10, -4 }, { 3324, 10, -4 }, { 10485, 10, -4 }, { -3089, 10, -4 }, { -3972, 10, -4 }, { 15912, 10, -4 }, { 19833, 10, -4 }, { 1761, 10, -4 }, { -7204, 10, -4 }, { -1126, 10, -3 }, { 2496, 10, -4 }, { -6469, 10, -4 }, { -1619, 10, -4 }, { 14944, 10, -4 }, { -4796, 10, -4 }, { 12694, 10, -4 }, { 15279, 10, -4 }, { -15965, 10, -4 }, { -5333, 10, -4 }, { 9495, 10, -4 }, { -5159, 10, -4 }, { -16393, 10, -4 }, { -16541, 10, -4 }, { -4047, 10, -4 }, { -15402, 10, -4 }, { 4963, 10, -4 }, { 19056, 10, -4 }, { 18986, 10, -4 }, { 392, 10, -3 }, { 29975, 10, -4 }, { 2264, 10, -3 }, { 29856, 10, -4 }, { 15905, 10, -4 }, { -3704, 10, -4 }, { -10221, 10, -4 }, { 25682, 10, -4 }, { 17197, 10, -4 }, { 9295, 10, -4 }, { 19582, 10, -4 }, { 30203, 10, -4 }, { 17181, 10, -4 }, { -11068, 10, -4 }, { 6248, 10, -4 }, { -9687, 10, -4 }, { -1052, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454D7F300000002" }, { 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 { 1071583, 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 { 5582, 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 { "10299344 5 18113336410119837239", "11135609 12 18337942480429956240", "11456790 92 18129954468624428691", "11524674 6 17775281695048002479", "117089 54 18127700318678590526", "12166972 35 18114180856313978253", "12373685 5 15647048309632819184", "12760667 363 18272366486864939459", "13673619 4 17704070694207204513", "13782708 43 17676763245258359003", "14040221 8 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"4107672 100 17676758796294564093", "439807 62 17967809444660784943", "4461854 278 17846503668105792246", "497634 4 18259984842794717717", "5028188 123 18199762354249798180", "5104073 3 18131632300981397001", "6697151 62 18199164313881474565", "9896288 288 17702673120887374641", "9962374 69 17631722889265937669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62751, 10, -2 }, { 2239, 10, -2 }, { 279, 10, -2 }, { 163, 10, -2 }, { 728, 10, -2 }, { 46, 10, -2 }, { 18, 10, -2 }, { -1463, 10, -2 }, { -374, 10, -2 }, { -125, 10, -2 }, { 78, 10, -2 }, { 167, 10, -2 }, { -2, 10, -2 }, { -145, 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 { 1308982, 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 { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 27, 127, 107, 99, 135, 143, 43, 87, 63, 121, 38, 94, 111, 59, 58, 141, 126, 96, 55, 108, 101, 48, 114, 117, 123, 116, 125, 132, 29, 61, 86, 39, 148, 33, 100, 131, 36, 146, 136, 103, 76, 40, 149, 51, 69, 139, 133, 41, 119, 37, 67, 74, 112, 42, 102, 134, 18, 81, 90, 92, 75, 32, 30, 10, 113, 145, 147, 118, 142, 78, 104, 14, 72, 110, 82, 47, 35, 129, 106, 80, 11, 34, 68, 64, 130, 21, 144, 46, 120, 71, 79, 70, 62, 23, 84, 60, 50, 128, 95, 56, 88, 77, 54, 13, 109, 122, 57, 12, 31, 93, 49, 91, 138, 97, 19, 24, 89, 9, 98, 66, 4, 65, 16, 44, 140, 45, 3, 8, 85, 22, 28, 124, 137, 115, 26, 7, 20, 53, 52, 15, 17, 83, 6, 25, 105, 5, 73, 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 { "33", "1 -0.18", "10 -0.73", "11 0.27", "12 0.27", "14 0.06", "15 0.27", "16 0.3", "17 0.33", "18 0.27", "2 -0.34", "21 0.57", "22 0.57", "23 0.3", "24 0.12", "28 0.18", "29 -0.15", "3 -0.34", "30 1.02", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.34", "46 0.36", "5 -0.57", "53 0.37", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.81", "8 -0.9", "9 -0.48" } }, { 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 { "11", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "3 12 19 20 hydrophobe", "3 23 26 27 hydrophobe", "6 24 28 29 31 32 33 rings", "6 7 9 12 16 17 21 rings", "6 8 11 13 14 15 18 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }