PC-Compounds ::= { { id { id cid 55436024 }, 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 }, element { 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, 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, 10, 11, 11, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 16, 23, 10, 16, 33, 12, 14, 35, 23, 24, 44, 26, 29, 9, 10, 13, 11, 12, 15, 16, 31, 19, 32, 18, 21, 20, 34, 18, 22, 23, 36, 20, 37, 38, 25, 39, 25, 40, 26, 41, 42, 43, 27, 28, 45, 30, 46, 30, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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, 47, 48 }, conformers { { x { { -29342, 10, -4 }, { -45133, 10, -4 }, { 46364, 10, -4 }, { -51242, 10, -4 }, { -12085, 10, -4 }, { 35811, 10, -4 }, { 63648, 10, -4 }, { -41832, 10, -4 }, { -34256, 10, -4 }, { -50249, 10, -4 }, { -35404, 10, -4 }, { -25071, 10, -4 }, { -41099, 10, -4 }, { -701, 10, -4 }, { -57732, 10, -4 }, { -443, 10, -2 }, { 22916, 10, -4 }, { 11705, 10, -4 }, { -48572, 10, -4 }, { -56871, 10, -4 }, { -1896, 10, -4 }, { 21721, 10, -4 }, { 35852, 10, -4 }, { 4783, 10, -3 }, { 9315, 10, -4 }, { 52822, 10, -4 }, { 46273, 10, -4 }, { 51153, 10, -4 }, { 68103, 10, -4 }, { 62273, 10, -4 }, { -29943, 10, -4 }, { -34719, 10, -4 }, { -57416, 10, -4 }, { -6423, 10, -3 }, { -10333, 10, -4 }, { 12387, 10, -4 }, { -47892, 10, -4 }, { -62655, 10, -4 }, { -11157, 10, -4 }, { 30322, 10, -4 }, { 45587, 10, -4 }, { 55539, 10, -4 }, { 8394, 10, -4 }, { 27044, 10, -4 }, { 37605, 10, -4 }, { 46299, 10, -4 }, { 76796, 10, -4 }, { 66248, 10, -4 } }, y { { -23883, 10, -4 }, { 23585, 10, -4 }, { -20699, 10, -4 }, { 20865, 10, -4 }, { -9319, 10, -4 }, { -4135, 10, -4 }, { 9549, 10, -4 }, { 2599, 10, -4 }, { -1389, 10, -4 }, { 13801, 10, -4 }, { 5552, 10, -4 }, { -12837, 10, -4 }, { -4179, 10, -4 }, { -17734, 10, -4 }, { 18136, 10, -4 }, { 1743, 10, -3 }, { -20792, 10, -4 }, { -12504, 10, -4 }, { 137, 10, -4 }, { 1127, 10, -3 }, { -31255, 10, -4 }, { -34313, 10, -4 }, { -1535, 10, -3 }, { 227, 10, -3 }, { -39543, 10, -4 }, { 12762, 10, -4 }, { 24953, 10, -4 }, { 34459, 10, -4 }, { 1904, 10, -3 }, { 31525, 10, -4 }, { 2846, 10, -4 }, { -12907, 10, -4 }, { 28929, 10, -4 }, { 26815, 10, -4 }, { 393, 10, -4 }, { -1869, 10, -4 }, { -5228, 10, -4 }, { 14584, 10, -4 }, { -36013, 10, -4 }, { -40951, 10, -4 }, { 6729, 10, -4 }, { -536, 10, -3 }, { -50074, 10, -4 }, { -382, 10, -4 }, { 27143, 10, -4 }, { 44135, 10, -4 }, { 16258, 10, -4 }, { 38782, 10, -4 } }, z { { 10948, 10, -4 }, { 30033, 10, -4 }, { -112, 10, -4 }, { 803, 10, -3 }, { 4264, 10, -4 }, { -12439, 10, -4 }, { -336, 10, -4 }, { -4975, 10, -4 }, { 6988, 10, -4 }, { -4085, 10, -4 }, { 18409, 10, -4 }, { 7655, 10, -4 }, { -17215, 10, -4 }, { 3823, 10, -4 }, { -15075, 10, -4 }, { 19423, 10, -4 }, { -253, 10, -4 }, { 176, 10, -4 }, { -28219, 10, -4 }, { -27154, 10, -4 }, { 704, 10, -3 }, { 2965, 10, -4 }, { -4062, 10, -4 }, { -17276, 10, -4 }, { 6614, 10, -4 }, { -7768, 10, -4 }, { -7069, 10, -4 }, { 1827, 10, -4 }, { 8199, 10, -4 }, { 9643, 10, -4 }, { 27398, 10, -4 }, { -18381, 10, -4 }, { 8357, 10, -4 }, { -14322, 10, -4 }, { 1757, 10, -4 }, { -1959, 10, -4 }, { -37641, 10, -4 }, { -35726, 10, -4 }, { 9947, 10, -4 }, { 2649, 10, -4 }, { -27029, 10, -4 }, { -18853, 10, -4 }, { 9109, 10, -4 }, { -15894, 10, -4 }, { -13212, 10, -4 }, { 267, 10, -3 }, { 14065, 10, -4 }, { 16645, 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 "034DE2F800000002" }, { 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 { 91182, 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 { 55849, 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 { "10319926 262 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"21859007 373 17604414212188716886", "21968339 14 17489873752670423796", "22122407 14 18048891693265268569", "23528521 120 17749933494700500053", "23559900 14 18263646156528906402", "25269216 80 16630241494078005557", "2748736 6 18411132572035720016", "2838139 119 18131358518369597186", "312425 54 13190337989450674012", "312425 83 17202503111894230164", "3459 39 18336817710785223680", "376196 1 18335426785553613210", "3862424 121 15265916965907930981", "393628 179 17630315571119812776", "437795 150 9437755412010562888", "437795 96 18113333132833379317", "474113 269 10665240259290113177", "50009960 94 11670676439342728884", "5104073 3 18187092762650402834", "6371009 1 18045502177440427742", "6697151 62 17610047976109458043", "7970288 3 8862941650287940064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57985, 10, -2 }, { 1853, 10, -2 }, { 448, 10, -2 }, { 22, 10, -1 }, { 108, 10, -1 }, { 193, 10, -2 }, { 27, 10, -2 }, { -1979, 10, -2 }, { 345, 10, -2 }, { 515, 10, -2 }, { -16, 10, -1 }, { -474, 10, -2 }, { -141, 10, -2 }, { 48, 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 { 127576, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 39, 134, 133, 25, 137, 192, 187, 54, 176, 122, 99, 150, 170, 117, 119, 79, 161, 13, 50, 38, 194, 77, 189, 101, 188, 156, 105, 51, 1, 124, 143, 157, 16, 17, 154, 52, 18, 78, 108, 115, 180, 37, 58, 116, 131, 178, 177, 106, 14, 24, 173, 48, 181, 103, 148, 9, 55, 42, 83, 152, 125, 149, 162, 95, 186, 80, 5, 184, 49, 6, 140, 23, 130, 29, 112, 121, 175, 46, 75, 167, 182, 88, 164, 110, 120, 104, 67, 197, 129, 43, 185, 100, 165, 196, 198, 183, 11, 146, 8, 141, 98, 4, 66, 193, 118, 62, 3, 34, 45, 174, 111, 19, 158, 7, 147, 85, 47, 155, 68, 191, 139, 26, 89, 163, 74, 36, 12, 53, 123, 153, 171, 93, 144, 102, 132, 90, 59, 94, 57, 27, 56, 76, 114, 169, 92, 70, 145, 15, 127, 82, 160, 190, 21, 40, 91, 195, 20, 172, 65, 32, 142, 107, 22, 44, 87, 41, 136, 81, 64, 63, 30, 61, 31, 109, 86, 159, 168, 179, 151, 96, 113, 84, 10, 128, 28, 71, 69, 138, 60, 33, 73, 135, 97, 126, 166, 35, 72 } } } } }, 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 { "46", "1 -0.57", "10 0.12", "11 -0.14", "12 0.62", "13 -0.15", "14 0.12", "15 -0.15", "16 0.62", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 0.44", "25 -0.15", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.73", "7 -0.62", "8 0.03", "9 -0.01" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 14 17 18 21 22 25 rings", "6 4 8 9 10 11 16 rings", "6 7 26 27 28 29 30 rings", "6 8 10 13 15 19 20 rings" } } }, count { heavy-atom 30, 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 8 } } }