@MOLECULE 50304681 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 4.5492 -0.2715 -3.4888 S.3 1 noname -0.1973 2 C1 3.6109 1.1659 -3.1985 C.2 1 noname -0.0016 3 C2 5.7325 0.5250 -4.5071 C.2 1 noname 0.0517 4 C3 2.4883 1.3907 -2.3792 C.2 1 noname 0.0731 5 C4 4.2351 2.2247 -3.8698 C.2 1 noname 0.0859 6 C5 5.3835 1.8784 -4.6136 C.2 1 noname 0.0404 7 C6 6.7536 -0.1999 -5.2743 C.3 1 noname 0.0330 8 N1 2.1260 2.6801 -2.2540 N.2 1 noname -0.2329 9 N2 1.8327 0.4659 -1.6398 N.3 1 noname -0.0825 10 N3 3.7719 3.4795 -3.7032 N.2 1 noname -0.2425 11 N4 6.1187 -1.2688 -6.0812 N.3 1 noname -0.2956 12 C7 2.7341 3.7392 -2.8556 C.2 1 noname 0.0789 13 C8 0.3658 0.4686 -1.7031 C.3 1 noname 0.0311 14 C9 2.6378 -0.3558 -0.7342 C.3 1 noname 0.0311 15 C10 7.1725 -2.2250 -6.5511 C.3 1 noname 0.0114 16 C11 5.0710 -0.7566 -7.0404 C.3 1 noname 0.0114 17 C12 2.3332 5.0534 -2.5191 C.2 1 noname -0.0180 18 C13 -0.2632 -0.3575 -0.5313 C.3 1 noname 0.0713 19 C14 1.7541 -1.0971 0.3209 C.3 1 noname 0.0713 20 C15 6.9345 -2.8025 -7.9776 C.3 1 noname 0.0108 21 C16 5.6221 -0.5834 -8.4702 C.3 1 noname 0.0108 22 C17 3.0136 6.1826 -3.0896 C.2 1 noname -0.0118 23 C18 1.2753 5.1866 -1.5619 C.2 1 noname -0.0118 24 O1 0.6060 -0.2675 0.6257 O.3 1 noname -0.3721 25 C19 -0.2466 -1.8651 -0.8377 C.3 1 noname -0.0229 26 C20 1.1016 -2.3589 -0.2705 C.3 1 noname -0.0229 27 N5 6.3103 -1.8287 -8.9437 N.3 1 noname -0.3037 28 C21 2.6126 7.4842 -2.7073 C.2 1 noname -0.0218 29 C22 0.8791 6.4702 -1.1694 C.2 1 noname -0.0218 30 C23 7.2791 -1.4849 -9.9833 C.3 1 noname -0.0132 31 C24 1.5514 7.6035 -1.7639 C.2 1 noname -0.0033 32 N6 1.2452 8.9073 -1.5617 N.3 1 noname -0.1234 33 C25 -0.0674 9.2436 -1.2464 C.2 1 noname 0.1210 34 O2 -0.9091 8.3209 -1.3003 O.2 1 noname -0.2543 35 N7 -0.5457 10.5065 -0.8749 N.3 1 noname -0.1180 36 C26 -1.8574 10.6440 -0.5664 C.2 1 noname 0.0128 37 C27 -2.2332 11.9717 -0.2567 C.2 1 noname 0.0221 38 C28 -2.8930 9.6393 -0.5180 C.2 1 noname -0.0159 39 N8 -3.5481 12.2084 0.0644 N.2 1 noname -0.2473 40 C29 -4.2527 9.8919 -0.1850 C.2 1 noname -0.0194 41 C30 -4.5249 11.2416 0.1057 C.2 1 noname -0.0041 42 H1 5.9488 2.5905 -5.2148 H 1 noname 0.0657 43 H2 7.1785 0.5161 -5.9777 H 1 noname 0.0489 44 H3 7.3956 -0.6942 -4.5452 H 1 noname 0.0489 45 H4 0.0765 1.5100 -1.5613 H 1 noname 0.0462 46 H5 0.1199 -0.0435 -2.6333 H 1 noname 0.0462 47 H6 3.0931 -1.1149 -1.3703 H 1 noname 0.0462 48 H7 3.2671 0.3516 -0.1941 H 1 noname 0.0462 49 H8 8.0850 -1.6314 -6.6075 H 1 noname 0.0444 50 H9 7.1128 -3.0686 -5.8634 H 1 noname 0.0444 51 H10 4.3105 -1.5358 -7.0928 H 1 noname 0.0444 52 H11 4.8067 0.2399 -6.6864 H 1 noname 0.0444 53 H12 -1.2592 0.0314 -0.3200 H 1 noname 0.0616 54 H13 2.3582 -1.3008 1.2050 H 1 noname 0.0616 55 H14 7.9200 -3.0193 -8.3897 H 1 noname 0.0443 56 H15 6.2019 -3.6020 -7.8671 H 1 noname 0.0443 57 H16 4.7625 -0.4497 -9.1269 H 1 noname 0.0443 58 H17 6.3948 0.1839 -8.4210 H 1 noname 0.0443 59 H18 3.8258 6.0532 -3.8050 H 1 noname 0.0630 60 H19 0.7754 4.3171 -1.1351 H 1 noname 0.0630 61 H20 -1.0441 -2.3311 -0.2590 H 1 noname 0.0294 62 H21 -0.2180 -1.9843 -1.9208 H 1 noname 0.0294 63 H22 1.7159 -2.6902 -1.1078 H 1 noname 0.0294 64 H23 0.8889 -3.0409 0.5528 H 1 noname 0.0294 65 H24 3.1035 8.3633 -3.1247 H 1 noname 0.0639 66 H25 0.0826 6.5821 -0.4338 H 1 noname 0.0639 67 H26 7.6846 -2.3984 -10.4184 H 1 noname 0.0394 68 H27 6.7864 -0.9001 -10.7600 H 1 noname 0.0394 69 H28 8.0886 -0.9001 -9.5465 H 1 noname 0.0394 70 H29 1.9710 9.6050 -1.6433 H 1 noname 0.1385 71 H30 0.0547 11.3174 -0.8296 H 1 noname 0.1385 72 H31 -1.5221 12.7977 -0.2654 H 1 noname 0.0856 73 H32 -2.6271 8.6083 -0.7515 H 1 noname 0.0640 74 H33 -5.0199 9.1181 -0.1551 H 1 noname 0.0639 75 H34 -5.5349 11.5513 0.3742 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 14 1 15 10 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 17 23 1 25 18 24 1 26 18 25 1 27 19 26 1 28 19 24 1 29 20 27 1 30 21 27 1 31 22 28 1 32 23 29 2 33 25 26 1 34 27 30 1 35 28 31 2 36 29 31 1 37 31 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 37 39 1 45 38 40 2 46 39 41 2 47 40 41 1 48 6 42 1 49 7 43 1 50 7 44 1 51 13 45 1 52 13 46 1 53 14 47 1 54 14 48 1 55 15 49 1 56 15 50 1 57 16 51 1 58 16 52 1 59 18 53 1 60 19 54 1 61 20 55 1 62 20 56 1 63 21 57 1 64 21 58 1 65 22 59 1 66 23 60 1 67 25 61 1 68 25 62 1 69 26 63 1 70 26 64 1 71 28 65 1 72 29 66 1 73 30 67 1 74 30 68 1 75 30 69 1 76 32 70 1 77 35 71 1 78 37 72 1 79 38 73 1 80 40 74 1 81 41 75 1 @SUBSTRUCTURE 1 noname 1