PC-Compounds ::= { { id { id cid 57345715 }, 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 }, element { f, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 32, 10, 16, 15, 27, 11, 14, 15, 12, 18, 21, 27, 33, 64, 36, 37, 10, 11, 13, 38, 12, 39, 40, 41, 42, 43, 44, 45, 46, 19, 20, 47, 17, 17, 22, 23, 24, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 25, 27, 26, 59, 28, 29, 26, 60, 61, 30, 62, 31, 63, 32, 65, 32, 66, 34, 35, 36, 67, 37, 68, 69, 70 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 39, parity clockwise, 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 }, conformers { { x { { -78289, 10, -4 }, { 5491, 10, -4 }, { 1848, 10, -4 }, { 25532, 10, -4 }, { -6558, 10, -4 }, { -15939, 10, -4 }, { 37844, 10, -4 }, { 45786, 10, -4 }, { -8564, 10, -4 }, { 2379, 10, -4 }, { -4313, 10, -4 }, { -2196, 10, -4 }, { -12021, 10, -4 }, { -19857, 10, -4 }, { 3221, 10, -4 }, { 16981, 10, -4 }, { 16207, 10, -4 }, { -22066, 10, -4 }, { -26285, 10, -4 }, { -19146, 10, -4 }, { -16587, 10, -4 }, { 2942, 10, -3 }, { 27909, 10, -4 }, { -37089, 10, -4 }, { 41084, 10, -4 }, { 40329, 10, -4 }, { 30766, 10, -4 }, { -43524, 10, -4 }, { -44572, 10, -4 }, { -57442, 10, -4 }, { -5849, 10, -3 }, { -64924, 10, -4 }, { 40516, 10, -4 }, { 35877, 10, -4 }, { 47787, 10, -4 }, { 38754, 10, -4 }, { 50132, 10, -4 }, { -17755, 10, -4 }, { 11223, 10, -4 }, { -9899, 10, -4 }, { 6218, 10, -4 }, { -1404, 10, -4 }, { 4455, 10, -4 }, { -16001, 10, -4 }, { -19671, 10, -4 }, { -3199, 10, -4 }, { -26142, 10, -4 }, { -18839, 10, -4 }, { -18858, 10, -4 }, { -21309, 10, -4 }, { -2627, 10, -3 }, { -36717, 10, -4 }, { -14476, 10, -4 }, { -13587, 10, -4 }, { -29252, 10, -4 }, { -10757, 10, -4 }, { -26869, 10, -4 }, { -13181, 10, -4 }, { 27494, 10, -4 }, { 50879, 10, -4 }, { 4944, 10, -3 }, { -37817, 10, -4 }, { -39743, 10, -4 }, { 41528, 10, -4 }, { -62456, 10, -4 }, { -64322, 10, -4 }, { 30162, 10, -4 }, { 51558, 10, -4 }, { 35364, 10, -4 }, { 55752, 10, -4 } }, y { { -20963, 10, -4 }, { 10203, 10, -4 }, { 47412, 10, -4 }, { -8011, 10, -4 }, { 34272, 10, -4 }, { -10548, 10, -4 }, { -10276, 10, -4 }, { -51615, 10, -4 }, { 10372, 10, -4 }, { 2844, 10, -4 }, { 24854, 10, -4 }, { -10982, 10, -4 }, { 3015, 10, -4 }, { 40215, 10, -4 }, { 38368, 10, -4 }, { 17503, 10, -4 }, { 31364, 10, -4 }, { -23848, 10, -4 }, { 37076, 10, -4 }, { 55244, 10, -4 }, { -5314, 10, -4 }, { 11205, 10, -4 }, { 38965, 10, -4 }, { -23079, 10, -4 }, { 18786, 10, -4 }, { 32629, 10, -4 }, { -3101, 10, -4 }, { -22418, 10, -4 }, { -23024, 10, -4 }, { -21706, 10, -4 }, { -22312, 10, -4 }, { -21653, 10, -4 }, { -24179, 10, -4 }, { -32524, 10, -4 }, { -29536, 10, -4 }, { -46046, 10, -4 }, { -43193, 10, -4 }, { 11175, 10, -4 }, { 1528, 10, -4 }, { 28673, 10, -4 }, { 25126, 10, -4 }, { -1758, 10, -3 }, { -15235, 10, -4 }, { -6993, 10, -4 }, { 8477, 10, -4 }, { 2016, 10, -4 }, { 35769, 10, -4 }, { -29229, 10, -4 }, { -30217, 10, -4 }, { 41958, 10, -4 }, { 26298, 10, -4 }, { 4043, 10, -3 }, { 6078, 10, -3 }, { 57481, 10, -4 }, { 59317, 10, -4 }, { -1134, 10, -3 }, { -479, 10, -3 }, { 5037, 10, -4 }, { 49767, 10, -4 }, { 14115, 10, -4 }, { 38507, 10, -4 }, { -22428, 10, -4 }, { -23736, 10, -4 }, { -4982, 10, -4 }, { -21185, 10, -4 }, { -22314, 10, -4 }, { -29321, 10, -4 }, { -23324, 10, -4 }, { -52988, 10, -4 }, { -47864, 10, -4 } }, z { { -319, 10, -4 }, { -589, 10, -3 }, { -11024, 10, -4 }, { -17753, 10, -4 }, { 6353, 10, -4 }, { -3278, 10, -4 }, { 2095, 10, -4 }, { 3497, 10, -4 }, { 1408, 10, -3 }, { 6083, 10, -4 }, { 17453, 10, -4 }, { 1434, 10, -4 }, { 27081, 10, -4 }, { 558, 10, -3 }, { -2788, 10, -4 }, { -4417, 10, -4 }, { -2848, 10, -4 }, { -2679, 10, -4 }, { -7866, 10, -4 }, { 7985, 10, -4 }, { -16952, 10, -4 }, { -5231, 10, -4 }, { -202, 10, -3 }, { -205, 10, -3 }, { -4228, 10, -4 }, { -2616, 10, -4 }, { -7636, 10, -4 }, { 10308, 10, -4 }, { -13822, 10, -4 }, { 10896, 10, -4 }, { -13236, 10, -4 }, { -878, 10, -4 }, { 2567, 10, -4 }, { -7542, 10, -4 }, { 1314, 10, -3 }, { -6619, 10, -4 }, { 13138, 10, -4 }, { 8162, 10, -4 }, { 12482, 10, -4 }, { 2609, 10, -3 }, { 2047, 10, -3 }, { 10172, 10, -4 }, { -6151, 10, -4 }, { 252, 10, -2 }, { 32709, 10, -4 }, { 33496, 10, -4 }, { 13393, 10, -4 }, { 6344, 10, -4 }, { -11041, 10, -4 }, { -16293, 10, -4 }, { -9805, 10, -4 }, { -7931, 10, -4 }, { -203, 10, -4 }, { 17158, 10, -4 }, { 9166, 10, -4 }, { -24013, 10, -4 }, { -20618, 10, -4 }, { -17613, 10, -4 }, { -9, 10, -2 }, { -491, 10, -3 }, { -1946, 10, -4 }, { 19556, 10, -4 }, { -2353, 10, -3 }, { 9972, 10, -4 }, { 20514, 10, -4 }, { -22396, 10, -4 }, { -16117, 10, -4 }, { 21195, 10, -4 }, { -1424, 10, -3 }, { 21158, 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 "036B06B300000001" }, { 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 { 1323597, 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 { 50748, 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 { "10074138 170 17689130341489210746", "10675989 125 18265616657205247530", "11720765 8 18340759447007147665", "11991303 11 17686067097761926943", "12107183 9 18269567052729866219", "12608794 3 17838628751068550889", "13692114 37 17979919307327595073", "13757389 114 17763186834770580906", "13911987 19 17828499286103148196", "14400156 413 18263349439134684309", "14415360 78 17402877320999098621", "14675020 138 17983286316794629064", "14866123 147 17834107550638430855", "15264996 151 18337677511967683905", "15274700 232 17619634579247738319", "15484559 13 17838629103687833988", "17909252 39 18409162250886941113", "19301679 30 18410285883320538098", "19311894 1 17976253534895210434", "19319366 153 17982169221132892894", "20511986 3 17200800174942388709", "21703447 108 18341894108720769704", "22033318 11 17983893097306135547", "22223350 30 18127682739076209352", "3383291 50 17257088165435525010", "345986 75 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name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 66, 61, 16, 62, 26, 9, 38, 47, 7, 28, 35, 43, 22, 59, 42, 31, 81, 44, 13, 53, 37, 87, 36, 57, 5, 65, 2, 17, 11, 40, 32, 33, 41, 46, 55, 27, 75, 21, 79, 51, 76, 20, 68, 8, 80, 74, 64, 39, 90, 69, 12, 77, 15, 60, 29, 92, 24, 78, 19, 30, 67, 73, 52, 82, 84, 50, 25, 23, 71, 93, 6, 3, 94, 10, 63, 48, 58, 54, 91, 86, 72, 85, 4, 18, 83, 89, 45, 56, 14, 88, 70, 49, 34 } } } } }, 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 { "45", "1 -0.19", "10 0.28", "11 0.3", "12 0.27", "14 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.41", "2 -0.36", "21 0.27", "22 0.09", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "33 0.12", "34 -0.15", "35 -0.15", "36 0.16", "37 0.16", "4 -0.57", "5 -0.66", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "8 -0.62" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 14 19 20 hydrophobe", "6 16 17 22 23 25 26 rings", "6 24 28 29 30 31 32 rings", "6 8 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }