@MOLECULE 72710757 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5691 -3.6741 -0.2027 O.3 1 noname -0.3842 2 O2 -2.2888 -5.4492 1.4781 O.3 1 noname -0.3931 3 N1 -2.2426 -0.8879 0.0168 N.2 1 noname -0.2688 4 N2 -2.1104 -1.1065 -1.2084 N.3 1 noname 0.0125 5 N3 -2.9057 -2.3848 4.3675 N.3 1 noname 0.0100 6 N4 -2.7167 -2.4696 3.0850 N.2 1 noname -0.2792 7 C1 -2.2818 -3.2760 0.2795 C.3 1 noname 0.1219 8 C2 -2.3430 -1.8858 0.8317 C.2 1 noname 0.0640 9 C3 -1.4931 -4.3379 1.0799 C.3 1 noname 0.0750 10 C4 -1.9657 -0.1387 -2.0297 C.2 1 noname -0.0236 11 C5 -2.5543 -1.5702 2.1610 C.2 1 noname 0.0580 12 C6 -3.0392 -3.4654 5.2381 C.2 1 noname -0.0237 13 C7 -0.6808 0.3655 -2.2314 C.2 1 noname -0.0509 14 C8 -3.1285 0.3924 -2.5837 C.2 1 noname -0.0509 15 C9 -3.1926 -3.3350 6.6360 C.2 1 noname -0.0510 16 C10 -3.0406 -4.7861 4.7504 C.2 1 noname -0.0510 17 C11 -0.5683 1.5265 -2.9940 C.2 1 noname -0.0606 18 C12 -2.9975 1.5531 -3.3413 C.2 1 noname -0.0606 19 C13 -1.7233 2.1220 -3.5413 C.2 1 noname -0.0800 20 C14 -3.3138 -4.4415 7.5120 C.2 1 noname -0.0607 21 C15 -3.0906 -5.9120 5.6108 C.2 1 noname -0.0607 22 C16 -3.2475 -5.7437 7.0001 C.2 1 noname -0.0802 23 H1 -1.6916 -3.2734 -0.6372 H 1 noname 0.0693 24 H2 -0.6501 -4.6892 0.4849 H 1 noname 0.0595 25 H3 -1.0678 -3.8547 1.9595 H 1 noname 0.0595 26 H4 -2.5993 -0.5966 2.4247 H 1 noname 0.0874 27 H5 -2.8275 -1.6845 -1.5129 H 1 noname 0.1559 28 H6 0.1381 -0.0880 -1.8082 H 1 noname 0.0639 29 H7 -4.0435 -0.0404 -2.4083 H 1 noname 0.0639 30 H8 -4.2156 -3.6498 0.5335 H 1 noname 0.2111 31 H9 -2.2854 -1.7410 4.7439 H 1 noname 0.1559 32 H10 -3.2293 -2.4149 7.0488 H 1 noname 0.0639 33 H11 -3.0124 -4.9309 3.7564 H 1 noname 0.0639 34 H12 0.3494 1.9365 -3.1211 H 1 noname 0.0623 35 H13 -3.8352 1.9819 -3.7160 H 1 noname 0.0623 36 H14 -1.6386 2.9749 -4.0736 H 1 noname 0.0622 37 H15 -3.4538 -4.3097 8.5316 H 1 noname 0.0623 38 H16 -3.0224 -6.8520 5.2300 H 1 noname 0.0623 39 H17 -1.7355 -6.0844 1.9790 H 1 noname 0.2101 40 H18 -3.3246 -6.5472 7.6374 H 1 noname 0.0622 @BOND 1 7 1 1 2 1 30 1 3 2 9 1 4 2 39 1 5 3 4 1 6 3 8 2 7 4 10 1 8 4 27 1 9 5 6 1 10 5 12 1 11 5 31 1 12 6 11 2 13 7 8 1 14 7 9 1 15 7 23 1 16 8 11 1 17 9 24 1 18 9 25 1 19 10 13 2 20 10 14 1 21 11 26 1 22 12 15 2 23 12 16 1 24 13 17 1 25 13 28 1 26 14 18 2 27 14 29 1 28 15 20 1 29 15 32 1 30 16 21 2 31 16 33 1 32 17 19 2 33 17 34 1 34 18 19 1 35 18 35 1 36 19 36 1 37 20 22 2 38 20 37 1 39 21 22 1 40 21 38 1 41 22 40 1 @SUBSTRUCTURE 1 noname 1