@MOLECULE pm7-esp/DM/DMXHXBGUNHLMQO-DDXGHMLGSA-N.out 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.9448 -0.5409 -0.4609 O.3 1 UNL1 -0.4530 2 O -2.3647 0.4556 1.4574 O.3 1 UNL1 -0.3393 3 O -5.9138 -2.7075 1.4523 O.3 1 UNL1 -0.5204 4 O -5.1644 -3.2767 -1.3326 O.3 1 UNL1 -0.5318 5 O -5.0459 -0.0767 1.3449 O.3 1 UNL1 -0.5481 6 O -2.4028 -0.8187 -3.2087 O.3 1 UNL1 -0.5349 7 O 2.2196 0.2285 0.3729 O.2 1 UNL1 -0.2537 8 O -2.6166 2.8543 0.2366 O.3 1 UNL1 -0.2608 9 O -0.3713 4.1619 -0.6401 O.3 1 UNL1 -0.4215 10 O 2.2399 4.0313 -1.0986 O.2 1 UNL1 -0.5281 11 O 4.9186 -3.7543 -0.1546 O.3 1 UNL1 -0.4388 12 O 7.4491 -2.9657 0.4782 O.3 1 UNL1 -0.4827 13 C -4.6722 -2.3776 0.8981 C.3 1 UNL1 0.0519 14 C -4.8005 -2.1247 -0.6163 C.3 1 UNL1 0.0481 15 C -4.1106 -1.1033 1.5732 C.3 1 UNL1 0.0375 16 C -3.4556 -1.6380 -1.2033 C.3 1 UNL1 0.0252 17 C -2.7522 -0.7969 0.9158 C.3 1 UNL1 0.2484 18 C -3.6555 -1.0355 -2.6035 C.3 1 UNL1 -0.0102 19 C -1.2551 0.9916 0.8610 C.ar 1 UNL1 0.3163 20 C -1.3781 2.2867 0.3487 C.ar 1 UNL1 -0.0608 21 C -0.0404 0.2968 0.8576 C.ar 1 UNL1 -0.4080 22 C 1.0653 0.9584 0.3398 C.ar 1 UNL1 0.3382 23 C 1.0147 2.2617 -0.1669 C.ar 1 UNL1 -0.4471 24 C -0.2293 2.9277 -0.1641 C.ar 1 UNL1 0.3794 25 C 2.2321 2.8853 -0.6746 C.ar 1 UNL1 0.5533 26 C 3.3656 0.7985 -0.1193 C.ar 1 UNL1 0.3078 27 C 3.4206 2.0433 -0.6300 C.ar 1 UNL1 -0.4266 28 C 4.4524 -0.1683 0.0301 C.ar 1 UNL1 -0.0853 29 C -2.8301 3.8660 1.2238 C.3 1 UNL1 -0.2167 30 C 4.1858 -1.5319 -0.1503 C.ar 1 UNL1 -0.1547 31 C 5.7299 0.2777 0.3707 C.ar 1 UNL1 -0.1037 32 C 5.2196 -2.4452 0.0186 C.ar 1 UNL1 0.1888 33 C 6.7732 -0.6358 0.5284 C.ar 1 UNL1 -0.2463 34 C 6.5125 -1.9888 0.3516 C.ar 1 UNL1 0.1737 35 H -4.0544 -3.2757 1.1243 H 1 UNL1 0.1456 36 H -5.6308 -1.4101 -0.8277 H 1 UNL1 0.1710 37 H -4.0472 -1.2059 2.6783 H 1 UNL1 0.1651 38 H -2.6947 -2.4473 -1.2206 H 1 UNL1 0.1426 39 H -1.9672 -1.5641 1.0663 H 1 UNL1 0.1296 40 H -4.2189 -0.0847 -2.5648 H 1 UNL1 0.1351 41 H -4.1629 -1.7530 -3.2790 H 1 UNL1 0.1642 42 H -6.5006 -1.9123 1.4662 H 1 UNL1 0.3379 43 H -4.9039 -4.0962 -0.8653 H 1 UNL1 0.3211 44 H -4.6266 0.6643 0.8388 H 1 UNL1 0.3562 45 H -1.8788 -0.1857 -2.6704 H 1 UNL1 0.3248 46 H 0.0454 -0.7065 1.2597 H 1 UNL1 0.1934 47 H 4.3352 2.4710 -1.0350 H 1 UNL1 0.2019 48 H 0.5374 4.5225 -0.9617 H 1 UNL1 0.3814 49 H -3.8621 4.1742 1.0240 H 1 UNL1 0.1466 50 H -2.1398 4.7020 1.0702 H 1 UNL1 0.1443 51 H -2.7382 3.4523 2.2311 H 1 UNL1 0.1292 52 H 3.1885 -1.8852 -0.4197 H 1 UNL1 0.1918 53 H 5.9193 1.3427 0.5167 H 1 UNL1 0.1688 54 H 7.7714 -0.2891 0.7822 H 1 UNL1 0.1670 55 H 5.7147 -4.3296 0.0062 H 1 UNL1 0.3429 56 H 8.3331 -2.6035 0.7331 H 1 UNL1 0.3432 @BOND 1 41 18 1 2 6 45 1 3 6 18 1 4 18 40 1 5 18 16 1 6 4 43 1 7 4 14 1 8 38 16 1 9 16 14 1 10 16 1 1 11 10 25 2 12 47 27 1 13 48 9 1 14 36 14 1 15 25 27 ar 16 25 23 ar 17 9 24 1 18 27 26 ar 19 14 13 1 20 1 17 1 21 52 30 1 22 23 24 ar 23 23 22 ar 24 24 20 ar 25 11 55 1 26 11 32 1 27 30 32 ar 28 30 28 ar 29 26 28 1 30 26 7 ar 31 32 34 ar 32 28 31 ar 33 8 20 1 34 8 29 1 35 22 7 ar 36 22 21 ar 37 20 19 ar 38 34 12 1 39 34 33 ar 40 31 53 1 41 31 33 ar 42 12 56 1 43 33 54 1 44 44 5 1 45 21 19 ar 46 21 46 1 47 19 2 1 48 13 35 1 49 13 3 1 50 13 15 1 51 17 39 1 52 17 2 1 53 17 15 1 54 49 29 1 55 50 29 1 56 29 51 1 57 5 15 1 58 3 42 1 59 15 37 1