@MOLECULE 76972865 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 0.0556 2.2561 -0.1605 N.3 1 noname -0.0194 2 N2 2.3617 -3.5577 -3.3351 N.3 1 noname -0.3197 3 C1 -0.1786 0.1230 -1.2106 C.3 1 noname 0.0306 4 C2 -0.4466 1.6347 -1.3316 C.3 1 noname 0.0176 5 C3 0.7962 -0.2545 -2.3438 C.3 1 noname -0.0412 6 C4 0.3170 0.0305 0.1898 C.2 1 noname -0.0519 7 C5 0.3840 1.3351 0.7467 C.2 1 noname -0.0301 8 C6 -1.5049 -0.6165 -1.4182 C.3 1 noname -0.0542 9 C7 1.1020 -1.7521 -2.2756 C.3 1 noname -0.0398 10 C8 0.6816 -1.1117 0.9880 C.2 1 noname -0.0615 11 C9 1.1373 2.9840 -0.4699 C.2 1 noname -0.0311 12 C10 0.7411 1.5746 2.1095 C.2 1 noname -0.0593 13 C11 2.0694 -2.1267 -3.4003 C.3 1 noname -0.0051 14 C12 1.0280 -0.8921 2.3605 C.2 1 noname -0.0845 15 C13 1.0414 0.4352 2.9158 C.2 1 noname -0.0676 16 C14 0.9962 4.3173 -0.8365 C.2 1 noname -0.0593 17 C15 2.4004 2.4056 -0.4242 C.2 1 noname -0.0593 18 C16 2.1183 5.0723 -1.1574 C.2 1 noname -0.0632 19 C17 3.5225 3.1606 -0.7452 C.2 1 noname -0.0632 20 C18 3.3815 4.4940 -1.1118 C.2 1 noname -0.0845 21 C19 3.2860 -3.9157 -4.4098 C.3 1 noname -0.0164 22 H1 -1.5202 1.8088 -1.4034 H 1 noname 0.0448 23 H2 0.0251 2.0271 -2.2325 H 1 noname 0.0448 24 H3 0.3423 -0.0198 -3.3066 H 1 noname 0.0276 25 H4 1.7212 0.3108 -2.2307 H 1 noname 0.0276 26 H5 -1.3387 -1.6906 -1.3367 H 1 noname 0.0240 27 H6 -2.2198 -0.3007 -0.6584 H 1 noname 0.0240 28 H7 -1.8996 -0.3840 -2.4073 H 1 noname 0.0240 29 H8 0.1770 -2.3174 -2.3887 H 1 noname 0.0280 30 H9 1.5558 -1.9868 -1.3128 H 1 noname 0.0280 31 H10 0.6928 -2.0497 0.5875 H 1 noname 0.0626 32 H11 0.7799 2.5201 2.4903 H 1 noname 0.0639 33 H12 1.6156 -1.8920 -4.3631 H 1 noname 0.0427 34 H13 2.9945 -1.5614 -3.2872 H 1 noname 0.0427 35 H14 1.2685 -1.6874 2.9521 H 1 noname 0.0622 36 H15 1.2692 0.5642 3.9016 H 1 noname 0.0623 37 H16 0.0693 4.7417 -0.8700 H 1 noname 0.0639 38 H17 2.5039 1.4272 -0.1552 H 1 noname 0.0639 39 H18 2.7872 -3.7778 -2.4324 H 1 noname 0.1218 40 H19 2.0148 6.0507 -1.4265 H 1 noname 0.0623 41 H20 4.4494 2.7362 -0.7117 H 1 noname 0.0623 42 H21 4.2049 5.0480 -1.3473 H 1 noname 0.0622 43 H22 3.5039 -4.9826 -4.3612 H 1 noname 0.0391 44 H23 2.8322 -3.6810 -5.3726 H 1 noname 0.0391 45 H24 4.2111 -3.3504 -4.2967 H 1 noname 0.0391 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 13 1 5 2 21 1 6 2 39 1 7 3 4 1 8 3 5 1 9 3 6 1 10 3 8 1 11 4 22 1 12 4 23 1 13 5 9 1 14 5 24 1 15 5 25 1 16 6 7 1 17 6 10 2 18 7 12 2 19 8 26 1 20 8 27 1 21 8 28 1 22 9 13 1 23 9 29 1 24 9 30 1 25 10 14 1 26 10 31 1 27 11 16 2 28 11 17 1 29 12 15 1 30 12 32 1 31 13 33 1 32 13 34 1 33 14 15 2 34 14 35 1 35 15 36 1 36 16 18 1 37 16 37 1 38 17 19 2 39 17 38 1 40 18 20 2 41 18 40 1 42 19 20 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1