PC-Compounds ::= { { id { id cid 70034313 }, 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, 76, 77, 78, 79, 80 }, element { cl, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 28, 14, 16, 17, 59, 19, 29, 39, 26, 32, 40, 41, 80, 41, 13, 15, 19, 26, 31, 61, 13, 17, 20, 21, 42, 43, 19, 22, 44, 18, 24, 18, 23, 45, 46, 47, 25, 48, 49, 50, 51, 52, 53, 26, 54, 55, 29, 30, 27, 56, 28, 57, 28, 58, 32, 34, 60, 33, 62, 63, 36, 35, 64, 65, 36, 66, 37, 67, 68, 69, 38, 70, 71, 41, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 19, bottom 22, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 23, below 45, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -11976, 10, -4 }, { 629, 10, -3 }, { 63821, 10, -4 }, { 28098, 10, -4 }, { -11917, 10, -4 }, { -16769, 10, -4 }, { -16236, 10, -4 }, { -4843, 10, -3 }, { -57132, 10, -4 }, { 22646, 10, -4 }, { -18194, 10, -4 }, { 46545, 10, -4 }, { 33546, 10, -4 }, { 6808, 10, -4 }, { 14678, 10, -4 }, { 12484, 10, -4 }, { 51715, 10, -4 }, { 8934, 10, -4 }, { 20317, 10, -4 }, { 571, 10, -2 }, { 4412, 10, -3 }, { 3304, 10, -4 }, { 986, 10, -3 }, { 12572, 10, -4 }, { 518, 10, -4 }, { -11526, 10, -4 }, { 4405, 10, -4 }, { -1732, 10, -4 }, { -2239, 10, -4 }, { 19731, 10, -4 }, { -32439, 10, -4 }, { -4469, 10, -4 }, { -39322, 10, -4 }, { 17501, 10, -4 }, { -37678, 10, -4 }, { 54, 10, -2 }, { -44843, 10, -4 }, { -42993, 10, -4 }, { -24484, 10, -4 }, { -17696, 10, -4 }, { -50317, 10, -4 }, { 30475, 10, -4 }, { 35824, 10, -4 }, { -963, 10, -4 }, { 23327, 10, -4 }, { 53686, 10, -4 }, { 4452, 10, -3 }, { 53581, 10, -4 }, { 6651, 10, -3 }, { 59324, 10, -4 }, { 39569, 10, -4 }, { 53619, 10, -4 }, { 37972, 10, -4 }, { 8516, 10, -4 }, { 6413, 10, -4 }, { 16557, 10, -4 }, { -4203, 10, -4 }, { 2785, 10, -4 }, { 66563, 10, -4 }, { 29195, 10, -4 }, { -12924, 10, -4 }, { -33838, 10, -4 }, { -36811, 10, -4 }, { -49996, 10, -4 }, { -35306, 10, -4 }, { 25191, 10, -4 }, { -2703, 10, -3 }, { -41534, 10, -4 }, { 4374, 10, -4 }, { -40993, 10, -4 }, { -55532, 10, -4 }, { -46849, 10, -4 }, { -32348, 10, -4 }, { -31648, 10, -4 }, { -23747, 10, -4 }, { -28185, 10, -4 }, { -27628, 10, -4 }, { -17424, 10, -4 }, { -10423, 10, -4 }, { -53151, 10, -4 } }, y { { 51, 10, -3 }, { 6234, 10, -4 }, { -4048, 10, -4 }, { -16873, 10, -4 }, { 22984, 10, -4 }, { 4235, 10, -4 }, { 4983, 10, -3 }, { -11694, 10, -4 }, { -29782, 10, -4 }, { -1763, 10, -3 }, { -18787, 10, -4 }, { -19957, 10, -4 }, { -26897, 10, -4 }, { -7478, 10, -4 }, { -12821, 10, -4 }, { 9782, 10, -4 }, { -10337, 10, -4 }, { 143, 10, -4 }, { -14185, 10, -4 }, { -30869, 10, -4 }, { -1225, 10, -3 }, { -8391, 10, -4 }, { 24531, 10, -4 }, { -21067, 10, -4 }, { 3963, 10, -4 }, { -6637, 10, -4 }, { -1695, 10, -3 }, { -4512, 10, -4 }, { 30419, 10, -4 }, { 32174, 10, -4 }, { -20074, 10, -4 }, { 43949, 10, -4 }, { -2598, 10, -3 }, { 45704, 10, -4 }, { -17449, 10, -4 }, { 51592, 10, -4 }, { -23223, 10, -4 }, { -14263, 10, -4 }, { 22029, 10, -4 }, { 63704, 10, -4 }, { -19627, 10, -4 }, { -34728, 10, -4 }, { -32469, 10, -4 }, { -12824, 10, -4 }, { 9137, 10, -4 }, { -15738, 10, -4 }, { -2358, 10, -4 }, { -37961, 10, -4 }, { -26591, 10, -4 }, { -36549, 10, -4 }, { -18623, 10, -4 }, { -8709, 10, -4 }, { -3329, 10, -4 }, { -608, 10, -4 }, { -18019, 10, -4 }, { -31119, 10, -4 }, { 13743, 10, -4 }, { -2366, 10, -3 }, { 1804, 10, -4 }, { 27716, 10, -4 }, { -27307, 10, -4 }, { -26726, 10, -4 }, { -10359, 10, -4 }, { -27202, 10, -4 }, { -36004, 10, -4 }, { 51644, 10, -4 }, { -16355, 10, -4 }, { -7378, 10, -4 }, { 62141, 10, -4 }, { -3327, 10, -3 }, { -24338, 10, -4 }, { -4228, 10, -4 }, { -13546, 10, -4 }, { 28851, 10, -4 }, { 24096, 10, -4 }, { 11819, 10, -4 }, { 66715, 10, -4 }, { 65572, 10, -4 }, { 69793, 10, -4 }, { -15119, 10, -4 } }, z { { -43392, 10, -4 }, { 1461, 10, -3 }, { 917, 10, -4 }, { 24342, 10, -4 }, { 9292, 10, -4 }, { 37673, 10, -4 }, { 4198, 10, -4 }, { -3539, 10, -3 }, { -24764, 10, -4 }, { 1725, 10, -4 }, { 34838, 10, -4 }, { -5973, 10, -4 }, { -1294, 10, -4 }, { 18061, 10, -4 }, { -9237, 10, -4 }, { 2233, 10, -4 }, { 4957, 10, -4 }, { -9047, 10, -4 }, { 15157, 10, -4 }, { -8685, 10, -4 }, { -19094, 10, -4 }, { 3289, 10, -3 }, { -468, 10, -4 }, { -20447, 10, -4 }, { -19661, 10, -4 }, { 35412, 10, -4 }, { -30966, 10, -4 }, { -30503, 10, -4 }, { 3205, 10, -4 }, { -6692, 10, -4 }, { 36887, 10, -4 }, { 655, 10, -4 }, { 24631, 10, -4 }, { -9241, 10, -4 }, { 12031, 10, -4 }, { -5568, 10, -4 }, { -19, 10, -3 }, { -12437, 10, -4 }, { 2627, 10, -4 }, { 1228, 10, -4 }, { -2452, 10, -3 }, { -8256, 10, -4 }, { 7902, 10, -4 }, { 12446, 10, -4 }, { 3889, 10, -4 }, { 14281, 10, -4 }, { 6994, 10, -4 }, { -16265, 10, -4 }, { -12317, 10, -4 }, { 418, 10, -4 }, { -2674, 10, -3 }, { -23288, 10, -4 }, { -1764, 10, -3 }, { 38609, 10, -4 }, { 37135, 10, -4 }, { -21215, 10, -4 }, { -1975, 10, -3 }, { -39363, 10, -4 }, { 8182, 10, -4 }, { -9637, 10, -4 }, { 33159, 10, -4 }, { 45472, 10, -4 }, { 39415, 10, -4 }, { 26829, 10, -4 }, { 22685, 10, -4 }, { -14095, 10, -4 }, { 9649, 10, -4 }, { 14042, 10, -4 }, { -7865, 10, -4 }, { -2329, 10, -4 }, { 2013, 10, -4 }, { -10325, 10, -4 }, { -14929, 10, -4 }, { 7289, 10, -4 }, { -8105, 10, -4 }, { 3881, 10, -4 }, { 472, 10, -3 }, { -9562, 10, -4 }, { 6705, 10, -4 }, { -43277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CA38900000004" }, { 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 { 1336179, 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 { 81294, 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 { "12156800 1 15537202429135396543", "13642711 20 17616282576394604429", "14114206 34 18041555833172411701", "23419403 2 17678469777562413666", "24941158 1 18047749588214520719", "27425 322 17543074480951587196", "3493558 16 14303015603260085335", "469060 322 18272656705889163118", "46939830 39 18058436759484120063", "57527293 21 17986413113205647618", "59444896 2 17486232276910829110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78871, 10, -2 }, { 931, 10, -2 }, { 677, 10, -2 }, { 457, 10, -2 }, { 237, 10, -2 }, { 1533, 10, -2 }, { -18, 10, -2 }, { -127, 10, -1 }, { -316, 10, -2 }, { -224, 10, -2 }, { 22, 10, -2 }, { -542, 10, -2 }, { -407, 10, -2 }, { -42, 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 { 163707, 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 { 4485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 30, 10, 28, 9, 17, 32, 31, 8, 22, 23, 1, 14, 37, 15, 36, 3, 34, 5, 27, 24, 11, 16, 25, 19, 29, 18, 7, 20, 26, 2, 12, 35, 13, 33, 21, 6 } } } } }, 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 { "44", "1 -0.18", "10 -0.48", "11 -0.73", "13 0.3", "14 0.34", "15 0.12", "16 0.57", "17 0.28", "18 -0.14", "19 0.57", "2 -0.56", "22 0.06", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.57", "27 -0.15", "28 0.18", "29 0.08", "3 -0.68", "30 -0.15", "31 0.3", "32 0.08", "34 -0.15", "36 -0.15", "38 0.06", "39 0.28", "4 -0.57", "40 0.28", "41 0.66", "5 -0.36", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.57", "60 0.15", "61 0.37", "66 0.15", "69 0.15", "7 -0.36", "8 -0.65", "80 0.5", "9 -0.57" } }, { 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 { 158, 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 { "16", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 20 21 hydrophobe", "3 8 9 41 anion", "4 33 35 37 38 hydrophobe", "6 15 18 24 25 27 28 rings", "6 23 29 30 32 34 36 rings", "7 2 10 14 15 16 18 19 rings" } } }, count { heavy-atom 41, 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 4 } } }