@MOLECULE kwakhurin 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.8263 0.2064 1.9395 O.2 1 UNL1 -0.2580 2 O 4.1002 -1.7450 0.3784 O.3 1 UNL1 -0.3002 3 O 1.6692 3.1444 -0.1356 O.3 1 UNL1 -0.4951 4 O 5.5873 0.5191 0.0357 O.3 1 UNL1 -0.4492 5 O -0.5834 2.2465 -1.2853 O.2 1 UNL1 -0.5027 6 O -6.1486 -0.3474 0.3187 O.3 1 UNL1 -0.4545 7 C 2.0989 -0.4748 0.2776 C.ar 1 UNL1 0.0864 8 C 1.4468 0.7733 0.2708 C.ar 1 UNL1 -0.2244 9 C 1.3337 -1.7648 0.3410 C.3 1 UNL1 -0.2766 10 C 0.0161 0.8475 0.5318 C.ar 1 UNL1 -0.2000 11 C 3.4910 -0.5282 0.2084 C.ar 1 UNL1 -0.0074 12 C 2.2169 1.9269 0.0347 C.ar 1 UNL1 0.3865 13 C -0.9149 1.4214 -0.4541 C.ar 1 UNL1 0.5246 14 C -2.2999 0.9775 -0.3059 C.ar 1 UNL1 -0.3336 15 C 4.2416 0.6575 0.0856 C.ar 1 UNL1 0.2960 16 C 3.6165 1.8924 -0.0217 C.ar 1 UNL1 -0.4160 17 C 0.3125 -1.8359 -0.7489 C.2 1 UNL1 -0.2185 18 C -0.4952 0.3516 1.6772 C.ar 1 UNL1 0.1245 19 C -2.6946 0.3831 0.8989 C.ar 1 UNL1 0.3175 20 C -0.8885 -2.4168 -0.6303 C.2 1 UNL1 0.0437 21 C -3.2447 1.1408 -1.3268 C.ar 1 UNL1 0.0564 22 C -3.9962 -0.0579 1.1280 C.ar 1 UNL1 -0.3588 23 C -4.5462 0.7000 -1.1482 C.ar 1 UNL1 -0.3795 24 C -4.9003 0.1091 0.0783 C.ar 1 UNL1 0.3740 25 C -1.8541 -2.4329 -1.7701 C.3 1 UNL1 -0.4586 26 C -1.3684 -3.0685 0.6240 C.3 1 UNL1 -0.4578 27 C 4.7668 -2.2022 -0.7976 C.3 1 UNL1 -0.2094 28 H 2.0255 -2.6382 0.2415 H 1 UNL1 0.1792 29 H 0.8835 -1.8910 1.3474 H 1 UNL1 0.1560 30 H 4.1679 2.8152 -0.1616 H 1 UNL1 0.1867 31 H 0.6243 -1.3713 -1.6838 H 1 UNL1 0.1572 32 H 0.0408 -0.0068 2.5541 H 1 UNL1 0.1866 33 H -2.9344 1.6190 -2.2631 H 1 UNL1 0.1770 34 H -4.2956 -0.5127 2.0678 H 1 UNL1 0.2018 35 H -5.2822 0.8140 -1.9363 H 1 UNL1 0.1717 36 H 0.7653 3.0645 -0.5759 H 1 UNL1 0.3756 37 H -1.4583 -1.9448 -2.6706 H 1 UNL1 0.1538 38 H -2.1229 -3.4604 -2.0512 H 1 UNL1 0.1547 39 H -2.7846 -1.9107 -1.5034 H 1 UNL1 0.1548 40 H -0.6457 -3.8072 0.9982 H 1 UNL1 0.1565 41 H -1.5270 -2.3265 1.4212 H 1 UNL1 0.1577 42 H -2.3214 -3.5957 0.4884 H 1 UNL1 0.1512 43 H 6.0427 1.3965 -0.0360 H 1 UNL1 0.3262 44 H 5.6164 -1.5531 -1.0342 H 1 UNL1 0.1415 45 H 4.0740 -2.2642 -1.6406 H 1 UNL1 0.1279 46 H 5.1153 -3.1979 -0.5018 H 1 UNL1 0.1405 47 H -6.7635 -0.1956 -0.4431 H 1 UNL1 0.3341 @BOND 1 37 25 1 2 33 21 1 3 38 25 1 4 35 23 1 5 25 39 1 6 25 20 1 7 31 17 1 8 45 27 1 9 21 23 ar 10 21 14 ar 11 5 13 2 12 23 24 ar 13 44 27 1 14 27 46 1 15 27 2 1 16 17 20 2 17 17 9 1 18 20 26 1 19 36 3 1 20 13 14 ar 21 13 10 ar 22 47 6 1 23 14 19 ar 24 30 16 1 25 3 12 1 26 43 4 1 27 16 12 ar 28 16 15 ar 29 12 8 ar 30 4 15 1 31 24 6 1 32 24 22 ar 33 15 11 ar 34 11 7 ar 35 11 2 1 36 28 9 1 37 8 7 ar 38 8 10 1 39 7 9 1 40 9 29 1 41 42 26 1 42 10 18 ar 43 26 40 1 44 26 41 1 45 19 22 ar 46 19 1 ar 47 22 34 1 48 18 1 ar 49 18 32 1