@MOLECULE 91617581 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.7489 -0.6942 2.3045 O.3 1 noname 0.0000 2 O2 2.3399 -2.9556 2.7487 O.2 1 noname 0.0000 3 O3 -1.0532 0.3545 0.7949 O.3 1 noname 0.0000 4 N1 6.2822 0.4154 3.8659 N.3 1 noname 0.0000 5 N2 2.3050 -1.7286 -0.6661 N.3 1 noname 0.0000 6 N3 0.1791 -0.0571 0.9829 N.2 1 noname 0.0000 7 C1 5.1473 1.1200 4.5382 C.3 1 noname 0.0000 8 C2 6.0383 -0.8040 3.0395 C.3 1 noname 0.0000 9 C3 3.4875 -0.6836 3.5552 C.3 1 noname 0.0000 10 C4 3.7324 0.8165 3.9464 C.3 1 noname 0.0000 11 C5 4.7842 -1.5885 3.5150 C.3 1 noname 0.0000 12 C6 7.0651 1.3789 3.0938 C.3 1 noname 0.0000 13 C7 7.1413 0.0032 4.9748 C.3 1 noname 0.0000 14 C8 6.1720 2.0313 2.0366 C.3 1 noname 0.0000 15 C9 1.5622 -2.1352 0.5994 C.3 1 noname 0.0000 16 C10 2.2381 -1.9878 1.9642 C.2 1 noname 0.0000 17 C11 1.4108 -1.6295 -1.8861 C.3 1 noname 0.0000 18 C12 3.6880 -2.3178 -0.8584 C.3 1 noname 0.0000 19 C13 4.3644 -2.3133 -2.2633 C.3 1 noname 0.0000 20 C14 1.1840 -2.9182 -2.7014 C.3 1 noname 0.0000 21 C15 2.3010 -3.0435 -3.7610 C.3 1 noname 0.0000 22 C16 3.7312 -3.3484 -3.2338 C.3 1 noname 0.0000 23 C17 0.2801 -1.3778 0.7380 C.2 1 noname 0.0000 24 C18 -0.9777 -1.8565 0.4142 C.2 1 noname 0.0000 25 C19 -1.7970 -0.6990 0.4094 C.2 1 noname 0.0000 26 C20 -1.4570 -3.1388 0.0463 C.2 1 noname 0.0000 27 C21 -3.1533 -0.7585 0.0064 C.2 1 noname 0.0000 28 C22 -2.8222 -3.2095 -0.3552 C.2 1 noname 0.0000 29 C23 -3.6531 -2.0429 -0.3813 C.2 1 noname 0.0000 30 H1 5.1537 0.8859 5.6027 H 1 noname 0.0000 31 H2 5.3249 2.1950 4.5077 H 1 noname 0.0000 32 H3 5.9127 -0.5163 1.9956 H 1 noname 0.0000 33 H4 6.9177 -1.4476 3.0592 H 1 noname 0.0000 34 H5 2.8467 -1.0480 4.3715 H 1 noname 0.0000 35 H6 2.9667 1.1374 4.6526 H 1 noname 0.0000 36 H7 3.6712 1.3809 3.0159 H 1 noname 0.0000 37 H8 4.6143 -2.4377 2.8531 H 1 noname 0.0000 38 H9 4.9800 -1.9035 4.5400 H 1 noname 0.0000 39 H10 7.4578 2.1460 3.7612 H 1 noname 0.0000 40 H11 7.8923 0.8654 2.6038 H 1 noname 0.0000 41 H12 8.0099 -0.5267 4.5838 H 1 noname 0.0000 42 H13 6.5838 -0.6549 5.6412 H 1 noname 0.0000 43 H14 7.4708 0.8840 5.5259 H 1 noname 0.0000 44 H15 6.7557 2.7496 1.4609 H 1 noname 0.0000 45 H16 5.3447 2.5448 2.5266 H 1 noname 0.0000 46 H17 5.7792 1.2642 1.3692 H 1 noname 0.0000 47 H18 1.3526 -3.2184 0.5412 H 1 noname 0.0000 48 H19 0.4480 -1.2079 -1.5976 H 1 noname 0.0000 49 H20 1.9516 -0.9856 -2.5796 H 1 noname 0.0000 50 H21 3.7138 -3.3264 -0.4459 H 1 noname 0.0000 51 H22 4.3157 -1.7411 -0.1791 H 1 noname 0.0000 52 H23 0.2154 -2.8678 -3.1987 H 1 noname 0.0000 53 H24 1.1974 -3.7591 -2.0079 H 1 noname 0.0000 54 H25 4.2924 -1.3163 -2.6981 H 1 noname 0.0000 55 H26 5.4002 -2.6177 -2.1131 H 1 noname 0.0000 56 H27 2.0186 -3.7936 -4.4997 H 1 noname 0.0000 57 H28 2.3215 -2.0814 -4.2728 H 1 noname 0.0000 58 H29 3.7453 -4.3355 -2.7718 H 1 noname 0.0000 59 H30 4.3603 -3.3799 -4.1233 H 1 noname 0.0000 60 H31 -0.8583 -3.9643 0.0677 H 1 noname 0.0000 61 H32 -3.7447 0.0724 -0.0070 H 1 noname 0.0000 62 H33 -3.2162 -4.1094 -0.6296 H 1 noname 0.0000 63 H34 -4.6235 -2.1292 -0.6833 H 1 noname 0.0000 @BOND 1 1 9 1 2 1 16 1 3 2 16 2 4 3 6 1 5 3 25 1 6 4 7 1 7 4 8 1 8 4 12 1 9 4 13 1 10 5 15 1 11 5 17 1 12 5 18 1 13 6 23 2 14 7 10 1 15 7 30 1 16 7 31 1 17 8 11 1 18 8 32 1 19 8 33 1 20 9 10 1 21 9 11 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 39 1 29 12 40 1 30 13 41 1 31 13 42 1 32 13 43 1 33 14 44 1 34 14 45 1 35 14 46 1 36 15 16 1 37 15 23 1 38 15 47 1 39 17 20 1 40 17 48 1 41 17 49 1 42 18 19 1 43 18 50 1 44 18 51 1 45 19 22 1 46 19 54 1 47 19 55 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 1 52 21 56 1 53 21 57 1 54 22 58 1 55 22 59 1 56 23 24 1 57 24 25 1 58 24 26 2 59 25 27 2 60 26 28 1 61 26 60 1 62 27 29 1 63 27 61 1 64 28 29 2 65 28 62 1 66 29 63 1 @SUBSTRUCTURE 1 noname 1