PC-Compounds ::= { { id { id cid 55896691 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 9, 12, 13, 22, 26, 23, 27, 17, 11, 12, 12, 17, 34, 9, 10, 28, 29, 11, 13, 14, 15, 18, 19, 30, 31, 32, 33, 17, 20, 21, 24, 37, 24, 38, 23, 35, 22, 36, 25, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -16023, 10, -4 }, { -58899, 10, -4 }, { 67413, 10, -4 }, { 45051, 10, -4 }, { 18143, 10, -4 }, { -10856, 10, -4 }, { 8121, 10, -4 }, { -42644, 10, -4 }, { -29009, 10, -4 }, { -49957, 10, -4 }, { -24364, 10, -4 }, { -545, 10, -3 }, { -57764, 10, -4 }, { -48845, 10, -4 }, { -3246, 10, -3 }, { 31738, 10, -4 }, { 18894, 10, -4 }, { -64459, 10, -4 }, { -5554, 10, -3 }, { 32241, 10, -4 }, { 43557, 10, -4 }, { 55878, 10, -4 }, { 44562, 10, -4 }, { -63346, 10, -4 }, { 5638, 10, -3 }, { 79655, 10, -4 }, { 57983, 10, -4 }, { -4234, 10, -3 }, { -48766, 10, -4 }, { -42838, 10, -4 }, { -38885, 10, -4 }, { -26054, 10, -4 }, { -38749, 10, -4 }, { 9777, 10, -4 }, { 23288, 10, -4 }, { 43327, 10, -4 }, { -70538, 10, -4 }, { -54683, 10, -4 }, { -68561, 10, -4 }, { 65918, 10, -4 }, { 8096, 10, -3 }, { 80632, 10, -4 }, { 87781, 10, -4 }, { 63401, 10, -4 }, { 6373, 10, -3 }, { 56465, 10, -4 } }, y { { 2209, 10, -4 }, { -12583, 10, -4 }, { -12797, 10, -4 }, { 29346, 10, -4 }, { -225, 10, -2 }, { -19713, 10, -4 }, { -4697, 10, -4 }, { -5289, 10, -4 }, { -8587, 10, -4 }, { 4827, 10, -4 }, { -1964, 10, -3 }, { -8687, 10, -4 }, { 492, 10, -4 }, { 18455, 10, -4 }, { -31189, 10, -4 }, { -468, 10, -3 }, { -11481, 10, -4 }, { 9786, 10, -4 }, { 27749, 10, -4 }, { 9243, 10, -4 }, { -12087, 10, -4 }, { -557, 10, -3 }, { 15759, 10, -4 }, { 23415, 10, -4 }, { 8353, 10, -4 }, { -5492, 10, -4 }, { 35356, 10, -4 }, { -1504, 10, -4 }, { -14375, 10, -4 }, { 21979, 10, -4 }, { -28399, 10, -4 }, { -39439, 10, -4 }, { -34938, 10, -4 }, { 412, 10, -3 }, { 15393, 10, -4 }, { -22948, 10, -4 }, { 6409, 10, -4 }, { 3836, 10, -3 }, { 30651, 10, -4 }, { 13397, 10, -4 }, { 915, 10, -4 }, { 3, 10, -3 }, { -1283, 10, -3 }, { 32509, 10, -4 }, { 33387, 10, -4 }, { 4619, 10, -3 } }, z { { 1232, 10, -3 }, { -8189, 10, -4 }, { -1511, 10, -4 }, { 129, 10, -4 }, { -7983, 10, -4 }, { -366, 10, -4 }, { 3562, 10, -4 }, { 13942, 10, -4 }, { 9335, 10, -4 }, { 5241, 10, -4 }, { 2519, 10, -4 }, { 4323, 10, -4 }, { -5474, 10, -4 }, { 7997, 10, -4 }, { -1871, 10, -4 }, { -1754, 10, -4 }, { -231, 10, -3 }, { -13435, 10, -4 }, { 37, 10, -4 }, { -1074, 10, -4 }, { -19, 10, -2 }, { -1362, 10, -4 }, { -536, 10, -4 }, { -10679, 10, -4 }, { -68, 10, -3 }, { -934, 10, -4 }, { 653, 10, -4 }, { 24255, 10, -4 }, { 14627, 10, -4 }, { 16338, 10, -4 }, { -10273, 10, -4 }, { -5157, 10, -4 }, { 6262, 10, -4 }, { 8324, 10, -4 }, { -1306, 10, -4 }, { -2378, 10, -4 }, { -21776, 10, -4 }, { 2187, 10, -4 }, { -16876, 10, -4 }, { -264, 10, -4 }, { -9723, 10, -4 }, { 8476, 10, -4 }, { -1145, 10, -4 }, { 9737, 10, -4 }, { -8462, 10, -4 }, { 1148, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354EA7300000002" }, { 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 { 81453, 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 { 35522, 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 { "100830 39 18409449189610509239", "10554248 39 17703518731333773876", "10763959 59 18334018293904086364", "11089746 13 18408886222086932578", "11991303 11 17489302035887302199", "12422481 6 17530969098378961701", "13690498 29 17844518011068845127", "13782708 43 12319192684996685252", "13878862 14 18341316873796513772", "13914758 101 18335980896258019898", "13941219 33 8935003690096820077", "14211702 104 10015587224288533304", "14251764 30 9006764394314722925", "14556957 393 17275111609151888553", "14739800 52 17749660788955139673", "14950920 106 13118582735820375453", "15064981 113 17346328072398886396", "15142383 8 18334012775408817174", "15183329 4 18410290281202862657", "15461852 350 16487254379088532148", "15510800 12 12535042262579826717", "15537594 2 11530767041592097936", "17780758 139 7853571327826992159", "20058555 10 18337111284026365781", "20105231 36 11386372500480534464", "20281389 69 18334297586615131657", "20511986 3 18272361001748974322", "20715895 44 18411420566208127744", "21033648 29 17531244011109438056", "21150785 3 14908175352815422354", "21315763 28 18410855481682561315", "21859007 373 18187640259216228908", "23198884 109 18410852175195728703", "23559900 14 18131912650338948730", "2748736 6 18409441509724155081", "2838139 119 18409166584946675413", "335352 9 18412548704863732478", "4073 2 18041285482293399714", "4144715 1 17969796352519340858", "5104073 3 18262805189278829226", "5283173 99 18412261740338425739", "57724786 102 16588882303141784020", "59755656 215 18340211791506217782", "6371009 1 18201157655284177728", "999808 66 9295285049625117321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52465, 10, -2 }, { 2167, 10, -2 }, { 328, 10, -2 }, { 1, 10, 0 }, { 1108, 10, -2 }, { 16, 10, -1 }, { 7, 10, -2 }, { 1028, 10, -2 }, { -398, 10, -2 }, { -8, 10, -2 }, { -33, 10, -2 }, { -156, 10, -2 }, { 7, 10, -2 }, { 92, 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 { 1116443, 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 { 2971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 125, 128, 49, 63, 42, 83, 109, 23, 39, 67, 116, 75, 87, 54, 53, 110, 101, 113, 123, 126, 124, 36, 86, 129, 41, 21, 29, 35, 121, 99, 100, 96, 127, 122, 34, 38, 111, 30, 50, 94, 115, 44, 25, 77, 80, 37, 13, 131, 108, 105, 40, 132, 134, 102, 69, 79, 78, 93, 114, 104, 133, 26, 91, 17, 55, 12, 46, 8, 33, 64, 89, 130, 90, 95, 103, 71, 92, 28, 107, 43, 59, 117, 66, 3, 68, 98, 82, 14, 5, 48, 16, 76, 106, 32, 51, 97, 81, 88, 72, 119, 62, 60, 4, 57, 11, 120, 9, 45, 118, 31, 19, 24, 112, 65, 27, 52, 18, 85, 70, 20, 58, 61, 22, 1, 47, 74, 10, 6, 7, 56, 15, 84, 73 } } } } }, 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 { "35", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.19", "14 -0.15", "15 0.18", "16 0.09", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "30 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 0.32", "9 -0.14" } }, { 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 { 7, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 6 9 11 12 rings", "6 10 13 14 18 19 24 rings", "6 16 20 21 22 23 25 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }