@MOLECULE k-252a 56 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -1.2556 0.5807 -0.5181 N.ar 1 UNL1 -0.3929 2 N 0.9076 -1.7725 -0.2979 N.ar 1 UNL1 -0.3842 3 C -1.9551 -0.6625 -0.8057 C.3 1 UNL1 0.4167 4 C -0.3670 -2.3923 -0.6026 C.3 1 UNL1 0.3164 5 C -2.2860 -1.4127 0.5602 C.3 1 UNL1 0.1584 6 C -3.0785 2.3554 -0.4848 C.ar 1 UNL1 -0.2431 7 C 2.5266 -3.7163 -0.3022 C.ar 1 UNL1 -0.2636 8 C -0.9182 4.1513 -0.0377 C.ar 1 UNL1 -0.0915 9 C 4.4924 -1.6910 0.1299 C.ar 1 UNL1 -0.0424 10 C -3.2894 3.7218 -0.3381 C.ar 1 UNL1 -0.0956 11 C -2.2283 4.6106 -0.1241 C.ar 1 UNL1 -0.1988 12 C 3.8737 -4.0266 -0.1626 C.ar 1 UNL1 -0.0744 13 C 4.8422 -3.0341 0.0519 C.ar 1 UNL1 -0.2238 14 C -3.1088 -0.4971 -1.7815 C.3 1 UNL1 -0.4986 15 C -5.9442 -1.1877 0.9221 C.3 1 UNL1 -0.1620 16 H -2.5832 0.2326 1.6326 H 1 UNL1 0.3368 17 H 4.6822 3.9029 0.6346 H 1 UNL1 0.3207 18 O -4.1039 -3.0520 0.4279 O.2 1 UNL1 -0.4727 19 O 5.2535 1.3380 0.4992 O.2 1 UNL1 -0.5252 20 C 2.5492 3.6073 0.3239 C.3 1 UNL1 -0.0572 21 O -2.0740 -0.6149 1.6814 O.3 1 UNL1 -0.4907 22 C -3.7249 -1.9244 0.5811 C.2 1 UNL1 0.5468 23 O -4.5583 -0.8789 0.8048 O.3 1 UNL1 -0.4204 24 C 4.1641 1.8483 0.3944 C.2 1 UNL1 0.6251 25 C 2.8251 1.2484 0.1631 C.ar 1 UNL1 -0.1596 26 C 1.8683 2.2761 0.1188 C.ar 1 UNL1 0.0217 27 C -1.2608 -2.5468 0.6476 C.3 1 UNL1 -0.3663 28 N 3.9699 3.2291 0.4840 N.am 1 UNL1 -0.6246 29 C 0.5281 2.0002 -0.0933 C.ar 1 UNL1 -0.1045 30 C 2.4567 -0.0791 0.0063 C.ar 1 UNL1 0.0273 31 C -1.7659 1.8888 -0.4223 C.ar 1 UNL1 0.1679 32 C 2.1723 -2.3683 -0.2260 C.ar 1 UNL1 0.1922 33 C -0.6754 2.7914 -0.1763 C.ar 1 UNL1 -0.0669 34 C 3.1536 -1.3424 -0.0112 C.ar 1 UNL1 -0.1092 35 O -1.0532 -1.5218 -1.4845 O.3 1 UNL1 -0.3993 36 C 0.1252 0.6374 -0.2790 C.ar 1 UNL1 0.1618 37 C 1.0708 -0.3837 -0.2003 C.ar 1 UNL1 0.0669 38 H -0.2222 -3.3345 -1.1863 H 1 UNL1 0.1657 39 H -1.7368 -3.5447 0.6790 H 1 UNL1 0.1888 40 H -0.6735 -2.4603 1.5900 H 1 UNL1 0.2093 41 H -3.3997 -1.4731 -2.2035 H 1 UNL1 0.1861 42 H -4.0004 -0.0481 -1.3273 H 1 UNL1 0.1753 43 H -2.8147 0.1330 -2.6374 H 1 UNL1 0.1887 44 H 2.4136 4.2800 -0.5508 H 1 UNL1 0.1544 45 H 2.1732 4.1288 1.2308 H 1 UNL1 0.1539 46 H -3.9187 1.6859 -0.6333 H 1 UNL1 0.1618 47 H 1.7870 -4.4894 -0.4647 H 1 UNL1 0.1550 48 H -0.0963 4.8405 0.1407 H 1 UNL1 0.1524 49 H 5.2455 -0.9135 0.2984 H 1 UNL1 0.1911 50 H -4.3058 4.1117 -0.3876 H 1 UNL1 0.1464 51 H -2.4371 5.6724 -0.0189 H 1 UNL1 0.1510 52 H 4.1896 -5.0680 -0.2204 H 1 UNL1 0.1428 53 H 5.8849 -3.3241 0.1581 H 1 UNL1 0.1540 54 H -6.3947 -0.2124 1.1424 H 1 UNL1 0.1493 55 H -6.3169 -1.6032 -0.0197 H 1 UNL1 0.1392 56 H -6.1064 -1.8946 1.7432 H 1 UNL1 0.1434 @BOND 1 43 14 1 2 41 14 1 3 14 42 1 4 14 3 1 5 35 3 1 6 35 4 1 7 38 4 1 8 3 1 1 9 3 5 1 10 46 6 1 11 4 2 1 12 4 27 1 13 44 20 1 14 1 31 ar 15 1 36 ar 16 6 31 ar 17 6 10 ar 18 47 7 1 19 31 33 ar 20 50 10 1 21 10 11 ar 22 7 32 ar 23 7 12 ar 24 2 32 ar 25 2 37 ar 26 36 37 ar 27 36 29 ar 28 32 34 ar 29 52 12 1 30 37 30 ar 31 33 29 ar 32 33 8 ar 33 12 13 ar 34 11 8 ar 35 11 51 1 36 29 26 ar 37 8 48 1 38 55 15 1 39 34 30 ar 40 34 9 ar 41 30 25 ar 42 13 9 ar 43 13 53 1 44 26 25 ar 45 26 20 1 46 9 49 1 47 25 24 1 48 20 28 1 49 20 45 1 50 24 28 am 51 24 19 2 52 18 22 2 53 28 17 1 54 5 22 1 55 5 27 1 56 5 21 1 57 22 23 1 58 27 39 1 59 27 40 1 60 23 15 1 61 15 54 1 62 15 56 1 63 16 21 1