@MOLECULE 118984350 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.9607 2.1365 1.2066 O.3 1 noname 0.0000 2 O2 2.5589 3.6957 1.2359 O.2 1 noname 0.0000 3 O3 -0.6110 4.3990 4.5706 O.3 1 noname 0.0000 4 N1 -0.5357 0.8046 -2.2922 N.3 1 noname 0.0000 5 C1 0.2619 2.0899 -2.4772 C.3 1 noname 0.0000 6 C2 0.6423 -0.0657 -1.7895 C.3 1 noname 0.0000 7 C3 1.6832 0.1152 -2.8974 C.3 1 noname 0.0000 8 C4 1.5183 1.5936 -3.3074 C.3 1 noname 0.0000 9 C5 1.0317 0.2556 -0.3047 C.3 1 noname 0.0000 10 C6 0.6204 2.8451 -1.1000 C.3 1 noname 0.0000 11 C7 1.2978 1.7876 -0.1351 C.3 1 noname 0.0000 12 C8 -1.5989 1.0252 -1.2156 C.3 1 noname 0.0000 13 C9 -1.2002 0.5277 -3.6708 C.3 1 noname 0.0000 14 C10 -2.2722 -0.2020 -0.8495 C.2 1 noname 0.0000 15 C11 -3.1897 -0.1630 0.1941 C.2 1 noname 0.0000 16 C12 -1.9909 -1.4183 -1.5001 C.2 1 noname 0.0000 17 C13 1.6067 3.1349 1.8400 C.2 1 noname 0.0000 18 C14 1.2052 3.5242 3.2048 C.3 1 noname 0.0000 19 C15 -3.8813 -1.3212 0.4739 C.2 1 noname 0.0000 20 C16 -2.7071 -2.5312 -1.2769 C.2 1 noname 0.0000 21 C17 -3.6744 -2.5265 -0.2629 C.2 1 noname 0.0000 22 C18 -0.2719 3.9785 3.2538 C.3 1 noname 0.0000 23 C19 2.0911 4.6147 3.6810 C.2 1 noname 0.0000 24 C20 -4.3525 -3.7205 -0.0275 C.2 1 noname 0.0000 25 C21 2.9212 4.4154 4.8032 C.2 1 noname 0.0000 26 C22 2.1444 5.8423 2.9708 C.2 1 noname 0.0000 27 C23 -4.1091 -4.9085 -0.7795 C.2 1 noname 0.0000 28 C24 -5.3211 -3.7653 1.0010 C.2 1 noname 0.0000 29 C25 3.7767 5.4446 5.2231 C.2 1 noname 0.0000 30 C26 3.0056 6.8609 3.3860 C.2 1 noname 0.0000 31 C27 3.8163 6.6628 4.5171 C.2 1 noname 0.0000 32 C28 -4.8010 -6.0673 -0.5209 C.2 1 noname 0.0000 33 C29 -6.0118 -4.9290 1.2564 C.2 1 noname 0.0000 34 C30 -5.7544 -6.0763 0.4988 C.2 1 noname 0.0000 35 H1 -0.3065 2.8161 -3.0815 H 1 noname 0.0000 36 H2 0.5494 -1.1518 -1.7348 H 1 noname 0.0000 37 H3 1.3305 1.6804 -4.3820 H 1 noname 0.0000 38 H4 2.3926 2.1698 -3.0202 H 1 noname 0.0000 39 H5 1.3917 -0.5350 -3.7387 H 1 noname 0.0000 40 H6 2.6751 -0.1709 -2.5520 H 1 noname 0.0000 41 H7 -0.2982 3.2745 -0.6832 H 1 noname 0.0000 42 H8 1.2703 3.6938 -1.3007 H 1 noname 0.0000 43 H9 0.2374 -0.0969 0.3777 H 1 noname 0.0000 44 H10 1.8802 -0.3530 0.0190 H 1 noname 0.0000 45 H11 2.3740 1.8584 -0.2895 H 1 noname 0.0000 46 H12 -2.2715 1.8542 -1.4601 H 1 noname 0.0000 47 H13 -1.2556 1.3639 -0.2288 H 1 noname 0.0000 48 H14 -1.9150 -0.2969 -3.7284 H 1 noname 0.0000 49 H15 -1.6684 1.4408 -4.0385 H 1 noname 0.0000 50 H16 -0.3912 0.3246 -4.3725 H 1 noname 0.0000 51 H17 -3.3588 0.6944 0.7510 H 1 noname 0.0000 52 H18 -1.2990 -1.5660 -2.2082 H 1 noname 0.0000 53 H19 1.3007 2.6391 3.8451 H 1 noname 0.0000 54 H20 -4.5345 -1.2193 1.2285 H 1 noname 0.0000 55 H21 -2.4490 -3.2957 -1.9033 H 1 noname 0.0000 56 H22 -0.9167 3.1505 2.9595 H 1 noname 0.0000 57 H23 -0.4084 4.8314 2.5889 H 1 noname 0.0000 58 H24 2.9043 3.5260 5.3132 H 1 noname 0.0000 59 H25 1.5665 5.9819 2.1327 H 1 noname 0.0000 60 H26 -1.5482 4.6847 4.5912 H 1 noname 0.0000 61 H27 -3.4401 -5.0093 -1.5392 H 1 noname 0.0000 62 H28 -5.5597 -2.9777 1.5878 H 1 noname 0.0000 63 H29 4.3642 5.3030 6.0447 H 1 noname 0.0000 64 H30 3.0320 7.7371 2.8627 H 1 noname 0.0000 65 H31 4.4336 7.4097 4.8273 H 1 noname 0.0000 66 H32 -4.5936 -6.8849 -1.0868 H 1 noname 0.0000 67 H33 -6.6985 -4.9149 1.9994 H 1 noname 0.0000 68 H34 -6.2600 -6.9194 0.6882 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 17 1 3 2 17 2 4 3 22 1 5 3 60 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 8 1 11 5 10 1 12 5 35 1 13 6 7 1 14 6 9 1 15 6 36 1 16 7 8 1 17 7 39 1 18 7 40 1 19 8 37 1 20 8 38 1 21 9 11 1 22 9 43 1 23 9 44 1 24 10 11 1 25 10 41 1 26 10 42 1 27 11 45 1 28 12 14 1 29 12 46 1 30 12 47 1 31 13 48 1 32 13 49 1 33 13 50 1 34 14 15 2 35 14 16 1 36 15 19 1 37 15 51 1 38 16 20 2 39 16 52 1 40 17 18 1 41 18 22 1 42 18 23 1 43 18 53 1 44 19 21 2 45 19 54 1 46 20 21 1 47 20 55 1 48 21 24 1 49 22 56 1 50 22 57 1 51 23 25 2 52 23 26 1 53 24 27 2 54 24 28 1 55 25 29 1 56 25 58 1 57 26 30 2 58 26 59 1 59 27 32 1 60 27 61 1 61 28 33 2 62 28 62 1 63 29 31 2 64 29 63 1 65 30 31 1 66 30 64 1 67 31 65 1 68 32 34 2 69 32 66 1 70 33 34 1 71 33 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1