@MOLECULE vecuronium 40 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.3445 -0.9210 0.7363 O.2 1 UNL1 -0.2035 2 O -6.0310 1.2494 0.5298 O.2 1 UNL1 -0.0102 3 O 7.0428 -3.8920 0.8323 O.2 1 UNL1 -0.1331 4 O -9.0828 0.0277 1.2467 O.2 1 UNL1 -0.1235 5 N 5.0755 1.7870 1.1393 N.pl3 1 UNL1 -0.3143 6 N -4.6784 -1.2079 -0.1960 N.pl3 1 UNL1 -0.3373 7 C 1.6602 1.9597 0.0306 C.1 1 UNL1 0.1719 8 C 3.1821 -1.3213 0.0890 C.ar 1 UNL1 -0.1917 9 C 0.3799 1.9178 -0.3287 C.2 1 UNL1 -0.0647 10 C -0.0992 0.5810 -0.8672 C.3 1 UNL1 -0.1255 11 C -1.5678 0.3394 -1.0652 C.2 1 UNL1 -0.4332 12 C 4.0064 1.0734 0.6499 C.2 1 UNL1 0.2829 13 C 4.1161 -0.3691 0.4714 C.ar 1 UNL1 0.1540 14 C 2.8454 1.6592 0.3399 C.1 1 UNL1 -0.2354 15 C -3.0741 3.1442 0.1733 C.2 1 UNL1 0.2400 16 C 1.8857 -0.9835 -0.2633 C.1 1 UNL1 -0.0010 17 C 0.8416 -0.4227 -0.5501 C.1 1 UNL1 -0.0723 18 C -0.6297 2.8516 -0.1470 C.1 1 UNL1 0.1392 19 C -1.7473 3.3274 0.0267 C.2 1 UNL1 -0.1865 20 C -2.7436 0.1321 -0.5921 C.1 1 UNL1 0.3053 21 C 3.8160 -2.6399 0.1040 C.ar 1 UNL1 0.1825 22 C -4.0602 2.4129 0.2060 C.1 1 UNL1 -0.2767 23 C -4.0275 0.0387 -0.2178 C.2 1 UNL1 -0.0158 24 C -0.7609 0.5117 -2.2750 C.3 1 UNL1 0.5352 25 C -4.7753 1.2251 0.1705 C.2 1 UNL1 0.3786 26 C 3.8292 0.9562 -2.8753 C.3 1 UNL1 0.5149 27 C 6.4061 1.3971 1.4589 C.2 1 UNL1 -0.7899 28 C 5.7448 2.8340 1.5826 C.3 1 UNL1 0.5857 29 C 5.0476 0.6159 -2.6407 C.1 1 UNL1 -1.0160 30 C 7.4417 0.6534 1.6084 C.2 1 UNL1 0.4203 31 C 6.2698 0.2578 -2.4625 C.1 1 UNL1 0.5009 32 C -6.0629 -1.2229 0.1962 C.2 1 UNL1 -0.0753 33 C -3.9013 -2.3181 -0.6015 C.3 1 UNL1 0.1944 34 C 6.1873 -3.1392 0.6919 C.1 1 UNL1 0.5796 35 C -6.8192 -2.3764 0.2363 C.2 1 UNL1 -0.2566 36 C -4.7536 -3.4344 -0.5241 C.2 1 UNL1 -0.3927 37 C -5.9513 -3.3779 -0.1641 C.2 1 UNL1 0.0870 38 C -7.9778 0.0464 0.9266 C.1 1 UNL1 0.5084 39 C 5.1502 -2.3169 0.5072 C.ar 1 UNL1 -0.3355 40 C -6.6896 0.0221 0.5494 C.2 1 UNL1 -0.1902 @BOND 1 26 29 1 2 29 31 3 3 24 11 1 4 24 10 1 5 11 10 1 6 11 20 2 7 10 17 1 8 10 9 1 9 33 36 1 10 33 6 1 11 20 23 2 12 17 16 3 13 36 37 2 14 9 18 2 15 9 7 1 16 16 8 1 17 23 6 1 18 23 25 1 19 6 32 1 20 37 35 1 21 18 19 2 22 19 15 1 23 7 14 3 24 8 21 ar 25 8 13 ar 26 21 39 ar 27 25 22 2 28 25 2 1 29 15 22 2 30 32 35 2 31 32 40 1 32 14 12 1 33 13 12 2 34 13 1 ar 35 39 34 2 36 39 1 ar 37 2 40 1 38 40 38 2 39 12 5 1 40 34 3 2 41 38 4 2 42 5 27 1 43 5 28 1 44 27 28 1 45 27 30 2