@MOLECULE 70687290 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 0.5326 1.9420 -0.8271 S.3 1 noname -0.0979 2 O1 -7.2497 2.7722 8.7127 O.3 1 noname -0.3524 3 O2 -4.9125 2.8769 9.4476 O.3 1 noname -0.3524 4 N1 -3.6841 0.3691 6.4675 N.3 1 noname -0.3005 5 N2 -1.0942 0.3881 5.1506 N.3 1 noname -0.3006 6 N3 0.3194 -0.7134 0.7434 N.3 1 noname -0.0084 7 C1 -3.2781 1.5560 5.6328 C.3 1 noname 0.0111 8 C2 -2.7167 -0.7175 6.8103 C.3 1 noname 0.0111 9 C3 -1.2485 -0.3971 6.4171 C.3 1 noname 0.0111 10 C4 -2.2438 1.1772 4.5718 C.3 1 noname 0.0111 11 C5 -4.2426 0.8022 7.7386 C.3 1 noname 0.0031 12 C6 -0.6872 -0.6796 4.2390 C.3 1 noname -0.0004 13 C7 -5.6166 1.4764 7.5585 C.3 1 noname 0.0112 14 C8 -0.0028 -0.1674 2.9981 C.3 1 noname -0.0267 15 C9 -6.0031 2.0685 8.9004 C.3 1 noname 0.1585 16 C10 0.0947 -1.3460 2.0321 C.3 1 noname 0.0094 17 C11 -7.4090 3.7817 9.7429 C.3 1 noname 0.0520 18 C12 -5.0214 4.2968 9.1572 C.3 1 noname 0.0520 19 C13 -6.3454 4.9214 9.6775 C.3 1 noname -0.0057 20 C14 -0.8576 -0.3117 0.0539 C.2 1 noname -0.0055 21 C15 1.6413 -0.2434 0.5093 C.2 1 noname -0.0055 22 C16 1.8452 1.0446 -0.0949 C.2 1 noname -0.0261 23 C17 -0.9092 0.9834 -0.5680 C.2 1 noname -0.0261 24 C18 2.8167 -0.9239 1.0293 C.2 1 noname -0.0516 25 C19 -2.1006 -1.0652 0.1119 C.2 1 noname -0.0516 26 C20 -2.1320 1.5985 -0.9731 C.2 1 noname -0.0369 27 C21 3.1112 1.7040 -0.1008 C.2 1 noname -0.0369 28 C22 4.0787 -0.2792 1.0323 C.2 1 noname -0.0585 29 C23 -3.3215 -0.4678 -0.2919 C.2 1 noname -0.0585 30 C24 4.2140 1.0268 0.4862 C.2 1 noname -0.0769 31 C25 -3.3337 0.8591 -0.8040 C.2 1 noname -0.0769 32 H1 -3.0273 -1.6454 6.3299 H 1 noname 0.0443 33 H2 -2.7449 -0.9067 7.8834 H 1 noname 0.0443 34 H3 -4.1586 1.9774 5.1477 H 1 noname 0.0443 35 H4 -2.8319 2.2834 6.3109 H 1 noname 0.0443 36 H5 -2.7256 0.5946 3.7865 H 1 noname 0.0443 37 H6 -0.7608 0.1331 7.2350 H 1 noname 0.0443 38 H7 -0.7182 -1.3443 6.3185 H 1 noname 0.0443 39 H8 -1.8737 2.0500 4.0339 H 1 noname 0.0443 40 H9 -4.3434 -0.0563 8.4026 H 1 noname 0.0432 41 H10 -3.5691 1.5050 8.2293 H 1 noname 0.0432 42 H11 -1.5599 -1.2681 3.9560 H 1 noname 0.0431 43 H12 -0.0067 -1.3622 4.7481 H 1 noname 0.0431 44 H13 -6.3531 0.7279 7.2660 H 1 noname 0.0331 45 H14 -5.5482 2.2862 6.8321 H 1 noname 0.0331 46 H15 -0.6067 0.6212 2.5493 H 1 noname 0.0293 47 H16 0.9726 0.2676 3.2160 H 1 noname 0.0293 48 H17 -6.1188 1.2488 9.6095 H 1 noname 0.0922 49 H18 -0.8552 -1.8804 2.0138 H 1 noname 0.0439 50 H19 0.9284 -1.9658 2.3621 H 1 noname 0.0439 51 H20 -4.9432 4.4547 8.0816 H 1 noname 0.0568 52 H21 -4.1836 4.8327 9.6033 H 1 noname 0.0568 53 H22 -8.4080 4.2128 9.6778 H 1 noname 0.0568 54 H23 -7.2536 3.2736 10.6946 H 1 noname 0.0568 55 H24 -6.6808 5.6921 8.9834 H 1 noname 0.0313 56 H25 -6.2320 5.3401 10.6774 H 1 noname 0.0313 57 H26 2.7320 -1.8724 1.3946 H 1 noname 0.0639 58 H27 -2.0939 -2.0292 0.4451 H 1 noname 0.0639 59 H28 3.2206 2.6307 -0.5127 H 1 noname 0.0635 60 H29 -2.1429 2.5377 -1.3709 H 1 noname 0.0635 61 H30 4.8914 -0.7527 1.4269 H 1 noname 0.0623 62 H31 -4.1936 -0.9912 -0.2150 H 1 noname 0.0623 63 H32 5.1233 1.4880 0.5165 H 1 noname 0.0623 64 H33 -4.2239 1.2891 -1.0551 H 1 noname 0.0623 @BOND 1 1 22 1 2 1 23 1 3 2 15 1 4 2 17 1 5 3 15 1 6 3 18 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 9 1 11 5 10 1 12 5 12 1 13 6 16 1 14 6 20 1 15 6 21 1 16 7 10 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 32 1 21 8 33 1 22 9 37 1 23 9 38 1 24 10 36 1 25 10 39 1 26 11 13 1 27 11 40 1 28 11 41 1 29 12 14 1 30 12 42 1 31 12 43 1 32 13 15 1 33 13 44 1 34 13 45 1 35 14 16 1 36 14 46 1 37 14 47 1 38 15 48 1 39 16 49 1 40 16 50 1 41 17 19 1 42 17 53 1 43 17 54 1 44 18 19 1 45 18 51 1 46 18 52 1 47 19 55 1 48 19 56 1 49 20 23 1 50 20 25 2 51 21 22 1 52 21 24 2 53 22 27 2 54 23 26 2 55 24 28 1 56 24 57 1 57 25 29 1 58 25 58 1 59 26 31 1 60 26 60 1 61 27 30 1 62 27 59 1 63 28 30 2 64 28 61 1 65 29 31 2 66 29 62 1 67 30 63 1 68 31 64 1 @SUBSTRUCTURE 1 noname 1