@MOLECULE synogil 57 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.1925 -1.7269 2.7078 O.2 1 UNL1 -0.2828 2 C -4.5930 -0.9516 2.0647 C.2 1 UNL1 0.5729 3 O -4.2802 -0.7809 0.7288 O.3 1 UNL1 -0.4130 4 C -3.7462 0.1826 1.7043 C.3 1 UNL1 -0.1067 5 C -4.3455 1.5661 1.5894 C.2 1 UNL1 0.4404 6 O -5.4070 1.8124 2.1142 O.2 1 UNL1 -0.3260 7 C -3.5916 2.5012 0.8387 C.3 1 UNL1 -0.0433 8 C -2.4887 2.9427 0.1023 C.2 1 UNL1 0.1067 9 O -3.6624 3.7858 0.4801 O.2 1 UNL1 -0.0691 10 C -1.3896 3.1138 -0.5022 C.1 1 UNL1 -0.0802 11 C -0.1343 3.2243 -1.1577 C.1 1 UNL1 0.5023 12 O -0.0268 3.3829 -2.3589 O.2 1 UNL1 -0.3393 13 C 0.9812 3.1422 -0.2865 C.1 1 UNL1 -0.2020 14 C 2.0250 3.0725 0.4417 C.2 1 UNL1 0.1739 15 O 2.3574 3.0962 1.8197 O.2 1 UNL1 -0.2074 16 C 3.3670 2.9463 0.8706 C.2 1 UNL1 0.0954 17 C 4.6757 2.7837 0.8162 C.2 1 UNL1 -0.1345 18 C 5.3689 2.6559 -0.4507 C.2 1 UNL1 -0.3019 19 C 6.3147 1.7358 -0.6421 C.2 1 UNL1 0.3194 20 O 6.9683 1.5000 -1.8665 O.2 1 UNL1 -0.2937 21 O 6.7449 0.8166 0.2752 O.2 1 UNL1 -0.2760 22 C 7.5033 -0.1433 -0.4552 C.2 1 UNL1 -0.1164 23 C 7.6773 0.4059 -1.8377 C.3 1 UNL1 0.3589 24 C 7.8034 -1.2630 0.1315 C.1 1 UNL1 -0.0156 25 C 7.9502 -2.4374 0.7086 C.2 1 UNL1 -0.1094 26 C 6.8582 -3.3879 0.6949 C.2 1 UNL1 -0.1448 27 C 5.5623 -2.9582 0.5564 C.2 1 UNL1 -0.1396 28 C 4.4334 -3.8075 0.5278 C.3 1 UNL1 -0.1410 29 C 3.1487 -3.2616 0.4237 C.2 1 UNL1 -0.1269 30 C 1.9971 -4.0312 0.3400 C.2 1 UNL1 -0.1500 31 C 0.6875 -3.4786 0.2250 C.2 1 UNL1 -0.0842 32 C 0.3781 -2.1782 0.4842 C.2 1 UNL1 -0.1901 33 C -0.9643 -1.6556 0.3188 C.2 1 UNL1 0.2856 34 O -1.5191 -2.2280 -0.8317 O.2 1 UNL1 -0.2334 35 C -2.6725 -1.7660 -1.3286 C.3 1 UNL1 0.1493 36 O -3.5534 -2.7518 -1.5645 O.2 1 UNL1 -0.1150 37 C -4.8934 -2.4020 -1.3529 C.2 1 UNL1 -0.5314 38 C -5.6848 -3.3529 -0.8286 C.2 1 UNL1 0.5927 39 C -5.3807 -1.0902 -1.7526 C.2 1 UNL1 0.5003 40 O -6.5285 -0.7451 -1.6921 O.2 1 UNL1 -0.3670 41 C -4.2937 -0.1480 -2.2468 C.2 1 UNL1 -0.1134 42 N -4.4700 0.6877 -3.1595 N.2 1 UNL1 -0.0950 43 C -2.9777 -0.3548 -1.5397 C.2 1 UNL1 0.4032 44 O -2.2628 0.5537 -1.2081 O.2 1 UNL1 -0.3274 45 C -1.5901 -0.8188 1.1004 C.1 1 UNL1 -0.2866 46 C -2.2445 0.1118 1.9171 C.2 1 UNL1 0.4800 47 O -1.7218 0.8256 2.7360 O.2 1 UNL1 -0.3405 48 H 5.2782 2.7266 1.7302 H 1 UNL1 0.1897 49 H 5.0795 3.3311 -1.2600 H 1 UNL1 0.2030 50 H 8.8791 -2.7274 1.2133 H 1 UNL1 0.1849 51 H 7.1054 -4.4383 0.8242 H 1 UNL1 0.1618 52 H 5.3700 -1.8795 0.4704 H 1 UNL1 0.1629 53 H 4.5702 -4.8850 0.5832 H 1 UNL1 0.1550 54 H 3.0583 -2.1691 0.3911 H 1 UNL1 0.1593 55 H 2.0775 -5.1183 0.3380 H 1 UNL1 0.1551 56 H -0.1058 -4.1752 -0.0761 H 1 UNL1 0.1624 57 H 1.1154 -1.4539 0.8407 H 1 UNL1 0.1886 @BOND 1 42 41 2 2 12 11 1 3 41 39 1 4 41 43 1 5 20 23 1 6 20 19 1 7 23 22 1 8 39 40 2 9 39 37 1 10 36 37 1 11 36 35 1 12 43 35 1 13 43 44 2 14 37 38 2 15 35 34 1 16 49 18 1 17 11 10 2 18 11 13 2 19 34 33 1 20 19 18 2 21 19 21 1 22 10 8 2 23 22 24 2 24 22 21 1 25 18 17 1 26 13 14 2 27 56 31 1 28 8 9 1 29 8 7 1 30 24 25 2 31 31 30 1 32 31 32 2 33 33 32 1 34 33 45 2 35 55 30 1 36 30 29 2 37 54 29 1 38 29 28 1 39 14 16 1 40 14 15 1 41 52 27 1 42 9 7 1 43 32 57 1 44 28 27 1 45 28 53 1 46 27 26 2 47 26 25 1 48 26 51 1 49 25 50 1 50 3 4 1 51 3 2 1 52 17 16 2 53 17 48 1 54 7 5 1 55 16 15 1 56 45 46 2 57 5 4 1 58 5 6 2 59 4 46 1 60 4 2 1 61 46 47 1 62 2 1 2