@MOLECULE 125426 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.4498 0.1337 0.3400 S 1 noname -0.0613 2 O1 8.6085 1.1377 0.7612 O.2 1 noname -0.1932 3 O2 7.7678 -1.3140 0.9156 O.2 1 noname -0.1932 4 N1 5.9409 0.6916 0.9819 N.3 1 noname 0.0110 5 C1 7.3461 0.0562 -1.4553 C.3 1 noname 0.0604 6 C2 5.4052 1.7979 0.1143 C.3 1 noname 0.0290 7 C3 6.0547 0.8393 2.4683 C.3 1 noname 0.0290 8 C4 5.3778 3.1878 0.8055 C.3 1 noname 0.0133 9 C5 5.0122 1.8332 3.0130 C.3 1 noname 0.0133 10 N2 5.0194 3.1403 2.2574 N.3 1 noname -0.2914 11 C6 5.7655 4.2113 2.9518 C.3 1 noname 0.0422 12 C7 5.2080 4.4695 4.2891 C.2 1 noname -0.0271 13 C8 5.7095 5.4939 2.1196 C.3 1 noname -0.0426 14 C9 7.1963 3.6908 3.1032 C.3 1 noname -0.0426 15 C10 5.9729 4.1692 5.4283 C.2 1 noname 0.0190 16 C11 3.9078 5.0029 4.4072 C.2 1 noname 0.0047 17 N3 5.4084 4.3777 6.6499 N.2 1 noname -0.2451 18 C12 3.2884 5.1695 5.6640 C.2 1 noname 0.0135 19 C13 4.1213 4.8387 6.7947 C.2 1 noname 0.0634 20 C14 1.9058 5.5563 5.7516 C.2 1 noname 0.0827 21 N4 3.6178 4.6725 8.0408 N.3 1 noname 0.0131 22 N5 1.2820 5.6791 6.9645 N.2 1 noname -0.2171 23 N6 1.1704 5.8107 4.6121 N.2 1 noname -0.2385 24 C15 3.0365 3.4903 8.4452 C.2 1 noname -0.0101 25 C16 -0.0053 6.1262 7.0656 C.2 1 noname 0.0964 26 C17 -0.1113 6.2633 4.6837 C.2 1 noname 0.0686 27 C18 2.5365 3.4081 9.7684 C.2 1 noname 0.0077 28 C19 2.8949 2.3292 7.6102 C.2 1 noname -0.0265 29 N7 -0.6726 6.4339 5.9176 N.2 1 noname -0.2274 30 N8 -0.5957 6.2587 8.2612 N.3 1 noname -0.0771 31 C20 -0.8682 6.5595 3.4708 C.3 1 noname 0.0696 32 N9 1.9500 2.2320 10.1803 N.2 1 noname -0.2277 33 C21 2.2882 1.1253 8.0463 C.2 1 noname 0.0028 34 C22 1.8124 1.1123 9.3807 C.2 1 noname 0.0326 35 O3 1.2225 0.0025 9.8735 O.3 1 noname -0.2487 36 C23 2.2059 -0.8328 10.4664 C.3 1 noname 0.0440 37 H1 7.3278 -0.9862 -1.7735 H 1 noname 0.0440 38 H2 6.4354 0.5539 -1.7885 H 1 noname 0.0440 39 H3 8.2124 0.5539 -1.8911 H 1 noname 0.0440 40 H4 6.1109 1.8795 -0.7124 H 1 noname 0.0458 41 H5 4.3665 1.5307 -0.0802 H 1 noname 0.0458 42 H6 5.8087 -0.1375 2.8849 H 1 noname 0.0458 43 H7 7.0357 1.2781 2.6503 H 1 noname 0.0458 44 H8 6.3992 3.5673 0.7779 H 1 noname 0.0444 45 H9 4.5737 3.7523 0.3334 H 1 noname 0.0444 46 H10 4.0340 1.3889 2.8290 H 1 noname 0.0444 47 H11 5.3175 2.0765 4.0307 H 1 noname 0.0444 48 H12 5.6718 6.3570 2.7843 H 1 noname 0.0252 49 H13 6.5975 5.5581 1.4908 H 1 noname 0.0252 50 H14 4.8193 5.4805 1.4908 H 1 noname 0.0252 51 H15 7.4405 3.6020 4.1618 H 1 noname 0.0252 52 H16 7.2795 2.7135 2.6278 H 1 noname 0.0252 53 H17 7.8881 4.3862 2.6278 H 1 noname 0.0252 54 H18 6.9892 3.7801 5.3654 H 1 noname 0.0843 55 H19 3.3687 5.2932 3.5055 H 1 noname 0.0635 56 H20 3.6773 5.4488 8.6841 H 1 noname 0.1358 57 H21 2.6026 4.2441 10.4648 H 1 noname 0.0857 58 H22 3.2694 2.3637 6.5871 H 1 noname 0.0641 59 H23 -0.0340 6.3087 9.0991 H 1 noname 0.1273 60 H24 -1.6025 6.3087 8.3245 H 1 noname 0.1273 61 H25 -1.1669 5.6269 2.9921 H 1 noname 0.0312 62 H26 -1.7564 7.1364 3.7286 H 1 noname 0.0312 63 H27 -0.2463 7.1364 2.7863 H 1 noname 0.0312 64 H28 2.1930 0.2584 7.3924 H 1 noname 0.0667 65 H29 2.1305 -0.7688 11.5519 H 1 noname 0.0535 66 H30 2.0449 -1.8637 10.1512 H 1 noname 0.0535 67 H31 3.1972 -0.5071 10.1512 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 13 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 14 53 1 57 15 54 1 58 16 55 1 59 21 56 1 60 27 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 33 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1