PC-Compounds ::= { { id { id cid 53465559 }, 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 { 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, 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, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 4, 5, 7, 22, 23, 17, 61, 11, 12, 14, 15, 16, 9, 10, 13, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 17, 42, 43, 21, 44, 45, 18, 46, 47, 19, 48, 49, 50, 51, 20, 52, 53, 20, 54, 55, 56, 57, 23, 24, 25, 29, 27, 28, 58, 26, 30, 27, 28, 59, 60, 31, 62, 32, 63, 32, 64, 65 }, order { 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, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 24689, 10, -4 }, { -4228, 10, -4 }, { -78542, 10, -4 }, { 31099, 10, -4 }, { 13898, 10, -4 }, { -29864, 10, -4 }, { 19368, 10, -4 }, { -54745, 10, -4 }, { -52625, 10, -4 }, { -41198, 10, -4 }, { -42689, 10, -4 }, { -31637, 10, -4 }, { -63878, 10, -4 }, { -2031, 10, -3 }, { 29835, 10, -4 }, { 6603, 10, -4 }, { -70069, 10, -4 }, { 24838, 10, -4 }, { 1277, 10, -4 }, { 11612, 10, -4 }, { -607, 10, -3 }, { 37108, 10, -4 }, { 1289, 10, -4 }, { -235, 10, -4 }, { 34, 10, -1 }, { 20314, 10, -4 }, { 14482, 10, -4 }, { 12957, 10, -4 }, { 50414, 10, -4 }, { 44196, 10, -4 }, { 6061, 10, -3 }, { 57502, 10, -4 }, { -59504, 10, -4 }, { -62177, 10, -4 }, { -48926, 10, -4 }, { -36644, 10, -4 }, { -42469, 10, -4 }, { -46999, 10, -4 }, { -41172, 10, -4 }, { -35433, 10, -4 }, { -22085, 10, -4 }, { -58535, 10, -4 }, { -72036, 10, -4 }, { -22281, 10, -4 }, { -2132, 10, -3 }, { 32187, 10, -4 }, { 39037, 10, -4 }, { -875, 10, -4 }, { 8315, 10, -4 }, { -62452, 10, -4 }, { -76095, 10, -4 }, { 23496, 10, -4 }, { 32339, 10, -4 }, { -7891, 10, -4 }, { -1372, 10, -4 }, { 7853, 10, -4 }, { 13226, 10, -4 }, { -5862, 10, -4 }, { 20112, 10, -4 }, { 17357, 10, -4 }, { -8241, 10, -3 }, { 532, 10, -2 }, { 41972, 10, -4 }, { 70972, 10, -4 }, { 65443, 10, -4 } }, y { { 11472, 10, -4 }, { -8837, 10, -4 }, { 24644, 10, -4 }, { 21806, 10, -4 }, { 3545, 10, -4 }, { -17077, 10, -4 }, { 18322, 10, -4 }, { -2169, 10, -4 }, { -16352, 10, -4 }, { 4773, 10, -4 }, { -24163, 10, -4 }, { -3739, 10, -4 }, { 5894, 10, -4 }, { -24906, 10, -4 }, { 2557, 10, -3 }, { 26021, 10, -4 }, { 17706, 10, -4 }, { 28065, 10, -4 }, { 28533, 10, -4 }, { 35683, 10, -4 }, { -21241, 10, -4 }, { 517, 10, -4 }, { -13288, 10, -4 }, { -25821, 10, -4 }, { -10997, 10, -4 }, { -14496, 10, -4 }, { -9917, 10, -4 }, { -22447, 10, -4 }, { 3584, 10, -4 }, { -19444, 10, -4 }, { -4865, 10, -4 }, { -16378, 10, -4 }, { -3097, 10, -4 }, { -21733, 10, -4 }, { -15909, 10, -4 }, { 6725, 10, -4 }, { 14489, 10, -4 }, { -25924, 10, -4 }, { -33966, 10, -4 }, { -445, 10, -3 }, { 161, 10, -3 }, { 931, 10, -3 }, { -443, 10, -4 }, { -24171, 10, -4 }, { -35607, 10, -4 }, { 35071, 10, -4 }, { 19739, 10, -4 }, { 20287, 10, -4 }, { 35494, 10, -4 }, { 24706, 10, -4 }, { 14386, 10, -4 }, { 18519, 10, -4 }, { 33751, 10, -4 }, { 34509, 10, -4 }, { 18981, 10, -4 }, { 36665, 10, -4 }, { 45833, 10, -4 }, { -32024, 10, -4 }, { -3849, 10, -4 }, { -26124, 10, -4 }, { 32119, 10, -4 }, { 12474, 10, -4 }, { -28465, 10, -4 }, { -2477, 10, -4 }, { -22952, 10, -4 } }, z { { -1545, 10, -3 }, { 26886, 10, -4 }, { -13132, 10, -4 }, { -23419, 10, -4 }, { -2112, 10, -3 }, { 2121, 10, -4 }, { -664, 10, -4 }, { -2142, 10, -4 }, { -7545, 10, -4 }, { -368, 10, -4 }, { 1079, 10, -4 }, { 8015, 10, -4 }, { -11332, 10, -4 }, { 9958, 10, -4 }, { 7129, 10, -4 }, { -144, 10, -3 }, { -4078, 10, -4 }, { 2132, 10, -3 }, { 12629, 10, -4 }, { 21287, 10, -4 }, { 6725, 10, -4 }, { -9703, 10, -4 }, { 1551, 10, -3 }, { -5088, 10, -4 }, { -247, 10, -3 }, { 668, 10, -4 }, { 12481, 10, -4 }, { -8118, 10, -4 }, { -12553, 10, -4 }, { 1916, 10, -4 }, { -8169, 10, -4 }, { -933, 10, -4 }, { 7719, 10, -4 }, { -7815, 10, -4 }, { -17875, 10, -4 }, { -10167, 10, -4 }, { 4534, 10, -4 }, { 11024, 10, -4 }, { -3603, 10, -4 }, { 18295, 10, -4 }, { 8438, 10, -4 }, { -20287, 10, -4 }, { -15055, 10, -4 }, { 20738, 10, -4 }, { 7642, 10, -4 }, { 219, 10, -3 }, { 7856, 10, -4 }, { -7017, 10, -4 }, { -6679, 10, -4 }, { -533, 10, -4 }, { 4437, 10, -4 }, { 26537, 10, -4 }, { 2693, 10, -3 }, { 12107, 10, -4 }, { 17324, 10, -4 }, { 3153, 10, -3 }, { 17454, 10, -4 }, { -12015, 10, -4 }, { 19515, 10, -4 }, { -17359, 10, -4 }, { -8262, 10, -4 }, { -1813, 10, -3 }, { 7571, 10, -4 }, { -10378, 10, -4 }, { 2483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD1D700000002" }, { 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 { 609127, 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 { 4569, 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 { "10764073 3 18049690144870765368", "11578080 2 18195525029219429460", "1200032 147 16371025030100833148", "12156800 1 18045755946126554704", "12166972 35 18335708277187245398", "12788726 201 18271263637979132756", "13402501 40 18334857208185118061", "13583140 156 17909000034020188442", "13944108 23 17903066739038682277", "14931854 50 18338808822557412549", "15082195 135 18199731615100672351", "15238133 3 18186791496332198370", "15975801 100 17241596230677490173", "17349148 13 17059798700775409706", "17980427 23 16987743297312818866", "1813 80 13614252515733416931", "20715895 44 18261116244459785783", "21033648 29 17895194458309455931", "22393880 68 18339920519714113175", "23559900 14 18410852205171173149", "24893992 56 17967253084015111251", "2838139 119 18187368761469710751", "4144715 1 18114758117241439403", "508180 173 18410579483005236673", "508706 21 18115018736256899399", "513532 50 17917137394532300496", "550186 83 16878209944411451773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62755, 10, -2 }, { 1475, 10, -2 }, { 403, 10, -2 }, { 189, 10, -2 }, { 2365, 10, -2 }, { 246, 10, -2 }, { -24, 10, -2 }, { 201, 10, -2 }, { 749, 10, -2 }, { -23, 10, -2 }, { -146, 10, -2 }, { -87, 10, -2 }, { 108, 10, -2 }, { 147, 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 { 1316414, 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 { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 127, 69, 29, 95, 84, 107, 67, 110, 70, 97, 89, 63, 118, 58, 27, 126, 82, 35, 14, 36, 125, 32, 88, 124, 59, 117, 10, 66, 21, 100, 105, 106, 111, 30, 11, 93, 28, 115, 91, 18, 72, 85, 103, 57, 50, 81, 75, 26, 9, 20, 25, 68, 73, 101, 5, 74, 61, 96, 87, 114, 8, 98, 43, 109, 94, 77, 90, 40, 112, 71, 78, 102, 16, 121, 4, 1, 51, 83, 79, 99, 65, 41, 12, 108, 42, 104, 6, 86, 46, 62, 60, 56, 49, 37, 45, 3, 19, 7, 120, 76, 54, 48, 122, 23, 38, 123, 34, 113, 52, 119, 44, 55, 80, 53, 22, 17, 15, 116, 13, 39, 24, 92, 47, 33, 31, 64 } } } } }, 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 { "31", "1 1.45", "11 0.27", "12 0.27", "14 0.41", "15 0.36", "16 0.36", "17 0.28", "2 -0.19", "21 -0.14", "22 -0.01", "23 0.19", "24 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.65", "5 -0.65", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.85" } }, { 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 { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 21 23 24 26 27 28 rings", "6 22 25 29 30 31 32 rings", "6 6 8 9 10 11 12 rings", "6 7 15 16 18 19 20 rings" } } }, count { heavy-atom 32, 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 1 } } }