@MOLECULE 76966055 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 0.5036 0.7193 0.4709 N.3 1 noname -0.2996 2 N2 2.3973 2.9476 -0.8456 N.3 1 noname -0.2996 3 C1 1.9495 0.4704 -1.5551 C.3 1 noname -0.0125 4 C2 0.0322 2.1205 -1.5657 C.3 1 noname -0.0125 5 C3 1.3745 -0.2585 -0.2984 C.3 1 noname 0.0137 6 C4 1.0403 3.3352 -1.4500 C.3 1 noname 0.0137 7 C5 0.7369 0.9927 -2.3755 C.3 1 noname -0.0422 8 C6 -0.5202 1.5307 -0.2257 C.3 1 noname 0.0029 9 C7 2.9563 1.6262 -1.2628 C.3 1 noname 0.0029 10 C8 2.5843 -0.8764 0.5121 C.3 1 noname -0.0372 11 C9 1.1165 4.1136 -2.8284 C.3 1 noname -0.0372 12 C10 0.2799 0.4193 1.9075 C.3 1 noname -0.0015 13 C11 3.5318 3.8892 -1.1303 C.3 1 noname -0.0015 14 C12 2.8809 0.0849 1.7292 C.3 1 noname -0.0506 15 C13 2.4765 3.9172 -3.5477 C.3 1 noname -0.0506 16 C14 1.6551 0.4563 2.6279 C.3 1 noname -0.0403 17 C15 3.6733 4.3152 -2.6357 C.3 1 noname -0.0403 18 H1 2.5035 -0.2597 -2.1494 H 1 noname 0.0332 19 H2 -0.8576 2.4218 -2.1149 H 1 noname 0.0332 20 H3 0.7358 -1.0901 -0.5959 H 1 noname 0.0470 21 H4 0.5868 4.0655 -0.7683 H 1 noname 0.0470 22 H5 0.0356 0.1761 -2.5471 H 1 noname 0.0274 23 H6 1.0964 1.4248 -3.3094 H 1 noname 0.0274 24 H7 -1.3938 0.9129 -0.4335 H 1 noname 0.0434 25 H8 -0.9142 2.3037 0.4342 H 1 noname 0.0434 26 H9 3.6110 1.7641 -2.1233 H 1 noname 0.0434 27 H10 3.6745 1.3049 -0.5085 H 1 noname 0.0434 28 H11 2.3054 -1.8614 0.8866 H 1 noname 0.0282 29 H12 3.4634 -1.0209 -0.1160 H 1 noname 0.0282 30 H13 0.3092 3.7789 -3.4798 H 1 noname 0.0282 31 H14 1.0365 5.1750 -2.5937 H 1 noname 0.0282 32 H15 -0.3766 1.1751 2.3385 H 1 noname 0.0430 33 H16 -0.1527 -0.5785 1.9818 H 1 noname 0.0430 34 H17 3.4301 4.7789 -0.5089 H 1 noname 0.0430 35 H18 4.4694 3.4218 -0.8294 H 1 noname 0.0430 36 H19 3.3540 0.9968 1.3650 H 1 noname 0.0267 37 H20 3.6506 -0.3675 2.3545 H 1 noname 0.0267 38 H21 2.4969 4.5182 -4.4568 H 1 noname 0.0267 39 H22 2.5595 2.8571 -3.7872 H 1 noname 0.0267 40 H23 1.6283 -0.2023 3.4961 H 1 noname 0.0279 41 H24 1.8425 1.4684 2.9865 H 1 noname 0.0279 42 H25 3.8332 5.3917 -2.6952 H 1 noname 0.0279 43 H26 4.5496 3.8273 -3.0627 H 1 noname 0.0279 @BOND 1 1 5 1 2 1 8 1 3 1 12 1 4 2 6 1 5 2 9 1 6 2 13 1 7 3 5 1 8 3 7 1 9 3 9 1 10 3 18 1 11 4 6 1 12 4 7 1 13 4 8 1 14 4 19 1 15 5 10 1 16 5 20 1 17 6 11 1 18 6 21 1 19 7 22 1 20 7 23 1 21 8 24 1 22 8 25 1 23 9 26 1 24 9 27 1 25 10 14 1 26 10 28 1 27 10 29 1 28 11 15 1 29 11 30 1 30 11 31 1 31 12 16 1 32 12 32 1 33 12 33 1 34 13 17 1 35 13 34 1 36 13 35 1 37 14 16 1 38 14 36 1 39 14 37 1 40 15 17 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 @SUBSTRUCTURE 1 noname 1