@MOLECULE 86567422 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.7498 4.2420 0.5736 O.2 1 noname -0.2821 2 O2 2.8489 5.4624 -1.9802 O.2 1 noname -0.2923 3 N1 0.2804 -0.1875 0.7170 N.3 1 noname 0.0104 4 N2 2.4929 3.1654 -0.3381 N.3 1 noname -0.0580 5 N3 1.1251 0.7107 0.2966 N.2 1 noname -0.2530 6 N4 5.0182 4.8710 -1.8611 N.3 1 noname -0.0851 7 C1 4.7128 3.6042 0.6243 C.3 1 noname -0.0227 8 C2 3.4426 4.2041 -0.0757 C.3 1 noname 0.0901 9 C3 0.4592 -1.5867 0.5731 C.3 1 noname -0.0212 10 C4 0.5801 -1.9584 -0.9176 C.3 1 noname -0.0354 11 C5 -0.7888 0.4185 1.2749 C.2 1 noname -0.0430 12 C6 -0.5995 1.7835 1.1350 C.2 1 noname 0.0230 13 C7 0.7698 -3.4806 -1.0641 C.3 1 noname -0.0520 14 C8 0.6339 1.9433 0.5220 C.2 1 noname 0.0703 15 C9 1.2726 3.1516 0.2369 C.2 1 noname 0.0537 16 C10 4.3668 2.8375 1.9259 C.3 1 noname -0.0608 17 C11 5.7370 4.7543 1.0013 C.3 1 noname -0.0608 18 C12 0.9025 -3.8634 -2.5504 C.3 1 noname -0.0561 19 C13 3.7471 4.8528 -1.3618 C.2 1 noname 0.0414 20 C14 -1.9310 -0.1014 1.9059 C.2 1 noname -0.0322 21 C15 -1.5671 2.7085 1.5791 C.2 1 noname -0.0222 22 C16 -2.9081 0.8099 2.3444 C.2 1 noname -0.0488 23 C17 -2.7280 2.1969 2.1730 C.2 1 noname -0.0508 24 C18 1.0933 -5.3737 -2.7248 C.3 1 noname -0.0654 25 H1 5.1669 2.8750 -0.0773 H 1 noname 0.0318 26 H2 3.0318 4.9482 0.6277 H 1 noname 0.0569 27 H3 -0.3829 -2.1459 0.9893 H 1 noname 0.0490 28 H4 1.3572 -1.8950 1.1115 H 1 noname 0.0490 29 H5 -0.3292 -1.6393 -1.4424 H 1 noname 0.0283 30 H6 1.4420 -1.4332 -1.3439 H 1 noname 0.0283 31 H7 -0.0982 -3.9856 -0.6222 H 1 noname 0.0267 32 H8 1.6750 -3.7735 -0.5181 H 1 noname 0.0267 33 H9 2.7783 2.4028 -0.8748 H 1 noname 0.1322 34 H10 6.6489 4.2869 1.4003 H 1 noname 0.0234 35 H11 5.2318 5.4515 1.6755 H 1 noname 0.0234 36 H12 6.0998 5.4259 0.1920 H 1 noname 0.0234 37 H13 5.2812 2.4433 2.3694 H 1 noname 0.0234 38 H14 3.6913 2.0141 1.6940 H 1 noname 0.0234 39 H15 3.8847 3.5157 2.6299 H 1 noname 0.0234 40 H16 0.0096 -3.5454 -3.0886 H 1 noname 0.0264 41 H17 1.7682 -3.3504 -2.9692 H 1 noname 0.0264 42 H18 -2.0530 -1.1045 2.0522 H 1 noname 0.0643 43 H19 -1.4328 3.7118 1.4651 H 1 noname 0.0630 44 H20 -3.7535 0.4552 2.7920 H 1 noname 0.0623 45 H21 -3.4511 2.8459 2.4865 H 1 noname 0.0622 46 H22 1.1834 -5.6085 -3.7854 H 1 noname 0.0230 47 H23 0.2338 -5.8990 -2.3082 H 1 noname 0.0230 48 H24 1.9982 -5.6881 -2.2050 H 1 noname 0.0230 49 H25 5.6905 4.3084 -1.4256 H 1 noname 0.1271 50 H26 5.2353 5.3912 -2.6369 H 1 noname 0.1271 @BOND 1 1 15 2 2 2 19 2 3 3 5 1 4 3 9 1 5 3 11 1 6 4 8 1 7 4 15 1 8 4 33 1 9 5 14 2 10 6 19 1 11 6 49 1 12 6 50 1 13 7 8 1 14 7 16 1 15 7 17 1 16 7 25 1 17 8 19 1 18 8 26 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 13 1 23 10 29 1 24 10 30 1 25 11 12 1 26 11 20 2 27 12 14 1 28 12 21 2 29 13 18 1 30 13 31 1 31 13 32 1 32 14 15 1 33 16 37 1 34 16 38 1 35 16 39 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 24 1 40 18 40 1 41 18 41 1 42 20 22 1 43 20 42 1 44 21 23 1 45 21 43 1 46 22 23 2 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1