PC-Compounds ::= { { id { id cid 51747594 }, 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, 71, 72, 73, 74, 75 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 37 }, aid2 { 14, 18, 22, 31, 36, 37, 7, 14, 49, 13, 16, 18, 8, 9, 38, 10, 39, 40, 11, 41, 42, 12, 43, 44, 12, 45, 46, 47, 48, 14, 15, 50, 17, 19, 22, 51, 52, 21, 25, 20, 23, 53, 26, 54, 55, 24, 56, 27, 24, 57, 29, 58, 59, 60, 28, 61, 62, 30, 63, 32, 33, 64, 65, 66, 31, 67, 68, 34, 69, 35, 70, 36, 71, 36, 72, 73, 74, 75 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 14, below 50, parity counterclockwise, 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, 71, 72, 73, 74, 75 }, conformers { { x { { 934, 10, -3 }, { 3954, 10, -4 }, { 47555, 10, -4 }, { -6928, 10, -3 }, { -3143, 10, -4 }, { 13725, 10, -4 }, { -10441, 10, -4 }, { -2326, 10, -3 }, { -13483, 10, -4 }, { -33922, 10, -4 }, { -24162, 10, -4 }, { -36857, 10, -4 }, { 11991, 10, -4 }, { 6209, 10, -4 }, { 24893, 10, -4 }, { 27011, 10, -4 }, { 28771, 10, -4 }, { 3042, 10, -4 }, { 32968, 10, -4 }, { -10021, 10, -4 }, { 40723, 10, -4 }, { 36107, 10, -4 }, { 4492, 10, -3 }, { 48798, 10, -4 }, { 20293, 10, -4 }, { -20972, 10, -4 }, { 35379, 10, -4 }, { -33841, 10, -4 }, { 61573, 10, -4 }, { 47131, 10, -4 }, { 54206, 10, -4 }, { -36263, 10, -4 }, { -43328, 10, -4 }, { -48173, 10, -4 }, { -5524, 10, -3 }, { -57662, 10, -4 }, { -78541, 10, -4 }, { -398, 10, -3 }, { -21067, 10, -4 }, { -27345, 10, -4 }, { -16983, 10, -4 }, { -4345, 10, -4 }, { -30572, 10, -4 }, { -43131, 10, -4 }, { -26574, 10, -4 }, { -2028, 10, -3 }, { -41613, 10, -4 }, { -44013, 10, -4 }, { -5397, 10, -4 }, { 4739, 10, -4 }, { 25543, 10, -4 }, { 31384, 10, -4 }, { 30465, 10, -4 }, { -1351, 10, -3 }, { -8246, 10, -4 }, { 43779, 10, -4 }, { 51123, 10, -4 }, { 25627, 10, -4 }, { 11269, 10, -4 }, { 17443, 10, -4 }, { -22791, 10, -4 }, { -17668, 10, -4 }, { 274, 10, -2 }, { 68745, 10, -4 }, { 66329, 10, -4 }, { 59675, 10, -4 }, { 50075, 10, -4 }, { 63625, 10, -4 }, { -28936, 10, -4 }, { -41528, 10, -4 }, { -50001, 10, -4 }, { -6216, 10, -3 }, { -82189, 10, -4 }, { -872, 10, -2 }, { -74357, 10, -4 } }, y { { 15717, 10, -4 }, { -27632, 10, -4 }, { -12409, 10, -4 }, { -10972, 10, -4 }, { 21926, 10, -4 }, { -8512, 10, -4 }, { 32785, 10, -4 }, { 2771, 10, -3 }, { 43842, 10, -4 }, { 23597, 10, -4 }, { 39702, 10, -4 }, { 34798, 10, -4 }, { 3197, 10, -4 }, { 14242, 10, -4 }, { 7447, 10, -4 }, { -10143, 10, -4 }, { 2075, 10, -4 }, { -17477, 10, -4 }, { 16885, 10, -4 }, { -14109, 10, -4 }, { 6142, 10, -4 }, { -18421, 10, -4 }, { 20953, 10, -4 }, { 15582, 10, -4 }, { -8051, 10, -4 }, { -24468, 10, -4 }, { -31294, 10, -4 }, { -20879, 10, -4 }, { 19936, 10, -4 }, { -3332, 10, -3 }, { -21542, 10, -4 }, { -25436, 10, -4 }, { -12992, 10, -4 }, { -22111, 10, -4 }, { -9665, 10, -4 }, { -14224, 10, -4 }, { -2879, 10, -4 }, { 37003, 10, -4 }, { 19216, 10, -4 }, { 35669, 10, -4 }, { 52753, 10, -4 }, { 46727, 10, -4 }, { 14704, 10, -4 }, { 20839, 10, -4 }, { 48239, 10, -4 }, { 31833, 10, -4 }, { 4317, 10, -3 }, { 31276, 10, -4 }, { 19561, 10, -4 }, { 136, 10, -3 }, { -15908, 10, -4 }, { -73, 10, -3 }, { 21356, 10, -4 }, { -4298, 10, -4 }, { -13847, 10, -4 }, { 1999, 10, -4 }, { 28318, 10, -4 }, { -12606, 10, -4 }, { -3333, 10, -4 }, { -16256, 10, -4 }, { -2539, 10, -3 }, { -34415, 10, -4 }, { -38366, 10, -4 }, { 23449, 10, -4 }, { 11633, 10, -4 }, { 28057, 10, -4 }, { -42244, 10, -4 }, { -18226, 10, -4 }, { -31569, 10, -4 }, { -9356, 10, -4 }, { -25684, 10, -4 }, { -3492, 10, -4 }, { -7984, 10, -4 }, { -1273, 10, -4 }, { 6991, 10, -4 } }, z { { -23626, 10, -4 }, { -20094, 10, -4 }, { -4536, 10, -4 }, { 17454, 10, -4 }, { -5049, 10, -4 }, { -11307, 10, -4 }, { -11206, 10, -4 }, { -17897, 10, -4 }, { -1043, 10, -4 }, { -7744, 10, -4 }, { 9083, 10, -4 }, { 219, 10, -3 }, { -3066, 10, -4 }, { -11829, 10, -4 }, { 3551, 10, -4 }, { -17331, 10, -4 }, { 15826, 10, -4 }, { -13147, 10, -4 }, { -2795, 10, -4 }, { -6073, 10, -4 }, { 21755, 10, -4 }, { -872, 10, -3 }, { 3134, 10, -4 }, { 1541, 10, -3 }, { 22803, 10, -4 }, { -8722, 10, -4 }, { -3927, 10, -4 }, { -1747, 10, -4 }, { 21752, 10, -4 }, { 3695, 10, -4 }, { 3012, 10, -4 }, { 11212, 10, -4 }, { -8254, 10, -4 }, { 17663, 10, -4 }, { -1803, 10, -4 }, { 11155, 10, -4 }, { 10219, 10, -4 }, { -19006, 10, -4 }, { -24478, 10, -4 }, { -24255, 10, -4 }, { -6409, 10, -4 }, { 4291, 10, -4 }, { -2281, 10, -4 }, { -13003, 10, -4 }, { 1552, 10, -3 }, { 15655, 10, -4 }, { -3067, 10, -4 }, { 9705, 10, -4 }, { 4564, 10, -4 }, { 4868, 10, -4 }, { -26566, 10, -4 }, { -20692, 10, -4 }, { -12352, 10, -4 }, { -9418, 10, -4 }, { 4733, 10, -4 }, { 31334, 10, -4 }, { -1905, 10, -4 }, { 31223, 10, -4 }, { 26827, 10, -4 }, { 16161, 10, -4 }, { -1951, 10, -3 }, { -5453, 10, -4 }, { -5675, 10, -4 }, { 14256, 10, -4 }, { 27084, 10, -4 }, { 28839, 10, -4 }, { 9025, 10, -4 }, { 7131, 10, -4 }, { 1639, 10, -3 }, { -18337, 10, -4 }, { 2776, 10, -3 }, { -7429, 10, -4 }, { 1241, 10, -4 }, { 16724, 10, -4 }, { 7971, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03159B0A00000001" }, { 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 { 929127, 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 { 45674, 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 { "10169797 241 18272378538005576766", "10439779 11 18056480788691807167", "11135609 12 18260269646460753493", "11578080 2 18272369750818843832", "11763715 3 16154532196447652212", "12422481 6 18340216223964786057", "12788726 201 18260831556705177696", "13140716 1 18198615545740642452", "13811026 1 18410003330907818437", "14950920 106 17987245421616566809", "15420108 30 17702659024810419430", "18603816 31 15218037374845627608", "19301679 30 18335422395969806299", "21033648 29 17559401455450624867", "22223350 30 17975969874296883586", "22889206 1 17765715007383189393", "3380486 145 18198325433420903351", "469060 322 17842526781976752333", "5104073 3 18341891840429762232", "552612 73 18272086089846139240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 728, 10, 0 }, { 1484, 10, -2 }, { 522, 10, -2 }, { 207, 10, -2 }, { 1221, 10, -2 }, { 343, 10, -2 }, { -38, 10, -2 }, { -571, 10, -2 }, { -916, 10, -2 }, { 159, 10, -2 }, { 59, 10, -2 }, { -68, 10, -2 }, { 2, 10, -2 }, { 287, 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 { 1548453, 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 { 4047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 22, 30, 2, 35, 47, 154, 123, 20, 53, 113, 88, 114, 62, 98, 10, 148, 103, 117, 145, 122, 58, 37, 63, 79, 147, 23, 118, 128, 105, 152, 60, 151, 137, 4, 94, 112, 83, 14, 80, 74, 156, 9, 61, 95, 75, 77, 124, 149, 125, 121, 150, 8, 101, 120, 25, 24, 153, 108, 109, 70, 157, 107, 140, 87, 27, 132, 46, 69, 155, 130, 3, 99, 102, 54, 116, 136, 19, 115, 143, 110, 131, 32, 18, 33, 48, 158, 29, 56, 66, 111, 34, 28, 57, 106, 52, 41, 129, 51, 49, 126, 55, 144, 127, 138, 100, 7, 141, 5, 91, 89, 142, 59, 17, 96, 50, 11, 139, 64, 13, 146, 82, 97, 90, 84, 67, 119, 42, 12, 73, 43, 134, 16, 68, 71, 39, 65, 6, 36, 86, 85, 81, 133, 76, 15, 92, 26, 72, 135, 45, 93, 44, 21, 78, 38, 40, 31 } } } } }, 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 { "43", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "16 0.48", "17 -0.14", "18 0.57", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.14", "25 0.14", "26 0.14", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 0.28", "4 -0.36", "49 0.37", "5 -0.73", "53 0.15", "56 0.15", "57 0.15", "6 -0.66", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.3", "70 0.15", "71 0.15", "72 0.15" } }, { 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 { 132, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 3 22 27 30 31 rings", "6 15 17 19 21 23 24 rings", "6 28 32 33 34 35 36 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }