@MOLECULE ermanin 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3827 -0.9846 -0.0257 O.2 1 UNL1 -0.2335 2 O 0.6388 2.4706 -0.0484 O.3 1 UNL1 -0.2818 3 O -4.5509 1.4224 -0.1018 O.3 1 UNL1 -0.4589 4 O -2.2323 2.6661 -0.0066 O.2 1 UNL1 -0.5388 5 O -4.3942 -3.3002 -0.0826 O.3 1 UNL1 -0.4546 6 O 5.7499 -1.1877 0.1827 O.3 1 UNL1 -0.3113 7 C -2.4147 0.3321 -0.0428 C.ar 1 UNL1 -0.4919 8 C 0.3520 0.1800 0.0072 C.ar 1 UNL1 0.1877 9 C -1.7397 -0.8984 -0.0332 C.ar 1 UNL1 0.3733 10 C -0.2186 1.4125 0.0075 C.ar 1 UNL1 -0.0616 11 C 1.7668 -0.1502 0.0157 C.ar 1 UNL1 -0.1315 12 C -1.6750 1.5763 -0.0165 C.ar 1 UNL1 0.5135 13 C -3.8317 0.3016 -0.0818 C.ar 1 UNL1 0.4824 14 C -2.3963 -2.1244 -0.0418 C.ar 1 UNL1 -0.4244 15 C -4.5361 -0.9054 -0.0979 C.ar 1 UNL1 -0.4958 16 C -3.7968 -2.0913 -0.0748 C.ar 1 UNL1 0.4375 17 C 2.2131 -1.2792 0.7232 C.ar 1 UNL1 -0.0380 18 C 2.6803 0.6529 -0.6713 C.ar 1 UNL1 -0.0229 19 C 3.5597 -1.5947 0.7544 C.ar 1 UNL1 -0.2716 20 C 4.0397 0.3522 -0.6492 C.ar 1 UNL1 -0.3199 21 C 4.4661 -0.7678 0.0651 C.ar 1 UNL1 0.2812 22 C 0.2230 3.6280 0.6776 C.3 1 UNL1 -0.1975 23 C 6.7521 -0.4196 -0.4708 C.3 1 UNL1 -0.2038 24 H -1.8580 -3.0663 -0.0316 H 1 UNL1 0.2039 25 H -5.6184 -0.8984 -0.1267 H 1 UNL1 0.1919 26 H 1.4926 -1.9061 1.2539 H 1 UNL1 0.1663 27 H 2.3309 1.5236 -1.2359 H 1 UNL1 0.1715 28 H 3.9290 -2.4607 1.2979 H 1 UNL1 0.1760 29 H 4.7401 0.9851 -1.1828 H 1 UNL1 0.1671 30 H -3.9394 2.2474 -0.0783 H 1 UNL1 0.3874 31 H -0.1725 3.3772 1.6642 H 1 UNL1 0.1360 32 H -0.5217 4.1802 0.0907 H 1 UNL1 0.1569 33 H 1.1586 4.1931 0.7622 H 1 UNL1 0.1400 34 H -5.3836 -3.2371 -0.1105 H 1 UNL1 0.3365 35 H 6.7847 0.6001 -0.0747 H 1 UNL1 0.1369 36 H 6.6037 -0.4264 -1.5551 H 1 UNL1 0.1371 37 H 7.6693 -0.9637 -0.2053 H 1 UNL1 0.1549 @BOND 1 36 23 1 2 27 18 1 3 29 20 1 4 18 20 ar 5 18 11 ar 6 20 21 ar 7 23 37 1 8 23 35 1 9 23 6 1 10 25 15 1 11 34 5 1 12 3 13 1 13 3 30 1 14 15 13 ar 15 15 16 ar 16 5 16 1 17 13 7 ar 18 16 14 ar 19 2 10 1 20 2 22 1 21 7 9 ar 22 7 12 ar 23 14 9 ar 24 14 24 1 25 9 1 ar 26 1 8 ar 27 12 4 2 28 12 10 ar 29 8 10 ar 30 8 11 1 31 11 17 ar 32 21 6 1 33 21 19 ar 34 32 22 1 35 22 33 1 36 22 31 1 37 17 19 ar 38 17 26 1 39 19 28 1