@MOLECULE n-[(2r)-2-butanyl]-4-(2-methyl-2-propanyl)-2,6-dinitroaniline 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.6243 -2.1950 1.3998 O.2 1 UNL111 -0.4166 2 O 0.6366 3.5776 0.2211 O.2 1 UNL111 -0.3895 3 O -0.3716 -3.3296 0.0724 O.2 1 UNL111 -0.4145 4 O -1.4000 2.9244 0.1622 O.2 1 UNL111 -0.4795 5 N -1.9450 0.4143 -0.1875 N.pl3 1 UNL111 -0.4493 6 N -0.7261 -2.2737 0.5753 N.pl3 1 UNL111 0.6539 7 N -0.1914 2.6835 0.1638 N.pl3 1 UNL111 0.6700 8 C 3.7252 -0.2608 -0.1551 C.3 1 UNL111 0.1452 9 C 2.2238 -0.1300 -0.0072 C.ar 1 UNL111 -0.1696 10 C 4.4064 0.4081 1.0523 C.3 1 UNL111 -0.4640 11 C 4.1824 -1.7268 -0.2249 C.3 1 UNL111 -0.4684 12 C 4.1558 0.4409 -1.4568 C.3 1 UNL111 -0.4647 13 C -2.9972 -0.5723 -0.5092 C.3 1 UNL111 0.0931 14 C -0.6414 0.1976 0.0583 C.ar 1 UNL111 0.3648 15 C 1.3778 -1.2275 0.1210 C.ar 1 UNL111 0.0391 16 C 1.6491 1.1367 0.0407 C.ar 1 UNL111 0.0439 17 C -0.0067 -1.0761 0.2191 C.ar 1 UNL111 -0.2787 18 C 0.2642 1.3250 0.0944 C.ar 1 UNL111 -0.2941 19 C -4.3412 0.1838 -0.6267 C.3 1 UNL111 -0.2873 20 C -2.6703 -1.2674 -1.8352 C.3 1 UNL111 -0.4874 21 C -4.8363 0.6674 0.7328 C.3 1 UNL111 -0.4397 22 H -3.0926 -1.3244 0.3217 H 1 UNL111 0.1794 23 H 3.9464 -2.2734 0.6945 H 1 UNL111 0.1495 24 H 3.7265 -2.2549 -1.0699 H 1 UNL111 0.1504 25 H 3.9387 1.5134 -1.4386 H 1 UNL111 0.1477 26 H 3.6409 0.0138 -2.3245 H 1 UNL111 0.1511 27 H 5.2323 0.3340 -1.6267 H 1 UNL111 0.1467 28 H 4.0540 -0.0231 1.9960 H 1 UNL111 0.1525 29 H 4.2124 1.4850 1.0898 H 1 UNL111 0.1481 30 H 5.4931 0.2786 1.0161 H 1 UNL111 0.1465 31 H 5.2687 -1.7908 -0.3600 H 1 UNL111 0.1496 32 H 1.7946 -2.2444 0.1742 H 1 UNL111 0.1841 33 H 2.3018 2.0245 0.0341 H 1 UNL111 0.1866 34 H -2.2696 1.3977 -0.1883 H 1 UNL111 0.3536 35 H -5.0916 -0.4968 -1.0775 H 1 UNL111 0.1549 36 H -4.2564 1.0314 -1.3339 H 1 UNL111 0.1493 37 H -2.6408 -0.5597 -2.6722 H 1 UNL111 0.1601 38 H -1.7003 -1.7795 -1.8132 H 1 UNL111 0.1638 39 H -3.4223 -2.0311 -2.0708 H 1 UNL111 0.1635 40 H -4.1588 1.4028 1.1844 H 1 UNL111 0.1532 41 H -5.8195 1.1463 0.6493 H 1 UNL111 0.1488 42 H -4.9362 -0.1601 1.4470 H 1 UNL111 0.1538 @BOND 1 37 20 1 2 26 12 1 3 39 20 1 4 20 38 1 5 20 13 1 6 27 12 1 7 12 25 1 8 12 8 1 9 36 19 1 10 35 19 1 11 24 11 1 12 19 13 1 13 19 21 1 14 13 5 1 15 13 22 1 16 31 11 1 17 11 8 1 18 11 23 1 19 34 5 1 20 5 14 1 21 8 9 1 22 8 10 1 23 9 16 ar 24 9 15 ar 25 33 16 1 26 16 18 ar 27 14 18 ar 28 14 17 ar 29 3 6 2 30 18 7 1 31 15 32 1 32 15 17 ar 33 4 7 2 34 7 2 2 35 17 6 1 36 6 1 2 37 41 21 1 38 21 40 1 39 21 42 1 40 30 10 1 41 10 29 1 42 10 28 1