@MOLECULE 90472959 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6415 -0.2920 -3.0230 O.3 1 noname -0.2641 2 O2 -0.2196 -2.2363 -4.4214 O.3 1 noname -0.3861 3 O3 -0.2296 1.8824 -4.1015 O.3 1 noname -0.2750 4 N1 0.6452 -1.5761 1.2182 N.3 1 noname -0.3023 5 C1 -0.8549 -1.5864 -1.2134 C.3 1 noname 0.0365 6 C2 -0.3566 -2.9843 -0.6872 C.3 1 noname 0.0052 7 C3 0.9195 -2.6208 0.1683 C.3 1 noname 0.0203 8 C4 -1.7251 -1.6567 -2.4929 C.3 1 noname 0.1042 9 C5 0.1705 -0.8036 -1.8460 C.2 1 noname -0.0009 10 C6 -1.4371 -0.7355 -0.0220 C.3 1 noname -0.0273 11 C7 2.0193 -1.9865 -0.7618 C.3 1 noname -0.0150 12 C8 1.5102 -0.9678 -1.6775 C.2 1 noname -0.0355 13 C9 -0.7186 -0.9720 1.3358 C.3 1 noname -0.0008 14 C10 -1.2160 -2.7390 -3.5357 C.3 1 noname 0.0998 15 C11 -0.3725 0.0510 -2.7285 C.2 1 noname -0.0001 16 C12 -0.1846 -4.0172 -1.6867 C.2 1 noname -0.0721 17 C13 2.4410 -0.1327 -2.4502 C.3 1 noname -0.0251 18 C14 -0.5831 -3.9087 -2.9657 C.2 1 noname -0.0652 19 C15 0.3631 1.0304 -3.2859 C.2 1 noname 0.0089 20 C16 1.8003 1.1888 -3.0225 C.3 1 noname 0.0003 21 C17 1.0717 -2.0746 2.5247 C.3 1 noname -0.0130 22 C18 -0.1638 1.3885 -5.4313 C.3 1 noname 0.0420 23 H1 -1.1247 -3.4130 -0.0323 H 1 noname 0.0372 24 H2 1.3299 -3.5074 0.6633 H 1 noname 0.0476 25 H3 -2.7351 -1.9498 -2.1852 H 1 noname 0.0649 26 H4 -2.5010 -0.9453 0.0885 H 1 noname 0.0290 27 H5 -1.3289 0.3095 -0.3125 H 1 noname 0.0290 28 H6 2.5114 -2.7744 -1.3320 H 1 noname 0.0329 29 H7 2.8429 -1.5775 -0.1765 H 1 noname 0.0329 30 H8 -1.3413 -1.6015 1.9715 H 1 noname 0.0430 31 H9 -0.6618 -0.0501 1.9145 H 1 noname 0.0430 32 H10 -2.0520 -3.0520 -4.1655 H 1 noname 0.0673 33 H11 0.2559 -4.8595 -1.4098 H 1 noname 0.0577 34 H12 2.8597 -0.7176 -3.2691 H 1 noname 0.0317 35 H13 3.3241 0.0859 -1.8499 H 1 noname 0.0317 36 H14 -0.4327 -4.6853 -3.5609 H 1 noname 0.0600 37 H15 1.9521 2.0028 -2.3136 H 1 noname 0.0341 38 H16 2.3167 1.5415 -3.9152 H 1 noname 0.0341 39 H17 0.8733 -1.3186 3.2845 H 1 noname 0.0394 40 H18 0.5205 -2.9839 2.7643 H 1 noname 0.0394 41 H19 2.1393 -2.2928 2.4995 H 1 noname 0.0394 42 H20 -0.5849 -1.4827 -4.9302 H 1 noname 0.2110 43 H21 -0.6532 2.0921 -6.1048 H 1 noname 0.0535 44 H22 -0.6673 0.4233 -5.4857 H 1 noname 0.0535 45 H23 0.8796 1.2711 -5.7240 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 15 1 3 14 2 1 4 2 42 1 5 3 19 1 6 3 22 1 7 4 7 1 8 4 13 1 9 4 21 1 10 5 6 1 11 5 8 1 12 5 9 1 13 5 10 1 14 6 7 1 15 6 16 1 16 6 23 1 17 7 11 1 18 7 24 1 19 8 14 1 20 8 25 1 21 9 12 2 22 9 15 1 23 10 13 1 24 10 26 1 25 10 27 1 26 11 12 1 27 11 28 1 28 11 29 1 29 12 17 1 30 13 30 1 31 13 31 1 32 14 18 1 33 14 32 1 34 15 19 2 35 16 18 2 36 16 33 1 37 17 20 1 38 17 34 1 39 17 35 1 40 18 36 1 41 19 20 1 42 20 37 1 43 20 38 1 44 21 39 1 45 21 40 1 46 21 41 1 47 22 43 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1