@MOLECULE 125447 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 8.2333 1.1130 1.7565 S 1 noname -0.0613 2 O1 8.4953 -0.0784 2.8070 O.2 1 noname -0.1932 3 O2 9.6773 1.7650 1.4683 O.2 1 noname -0.1932 4 N1 7.6805 0.3578 0.2418 N.3 1 noname 0.0110 5 C1 7.0395 2.3753 2.4374 C.3 1 noname 0.0604 6 C2 6.3988 -0.3807 0.4736 C.3 1 noname 0.0290 7 C3 7.6330 1.3860 -0.8419 C.3 1 noname 0.0290 8 C4 5.9085 -1.0453 -0.8403 C.3 1 noname 0.0130 9 C5 7.2590 0.6904 -2.1736 C.3 1 noname 0.0130 10 N2 5.9991 -0.1250 -2.0351 N.3 1 noname -0.2938 11 C6 5.4852 -0.7286 -3.3223 C.3 1 noname 0.0337 12 C7 5.1895 0.3006 -4.3954 C.2 1 noname -0.0282 13 C8 6.2339 -2.0239 -3.7982 C.3 1 noname -0.0453 14 C9 5.8697 0.4230 -5.6347 C.2 1 noname 0.0182 15 C10 4.1817 1.2640 -4.1506 C.2 1 noname 0.0039 16 N3 5.5366 1.4157 -6.5022 N.2 1 noname -0.2454 17 C11 3.8132 2.3424 -5.0241 C.2 1 noname 0.0133 18 C12 4.5687 2.3644 -6.2739 C.2 1 noname 0.0634 19 C13 2.7597 3.1972 -4.4943 C.2 1 noname 0.0827 20 N4 4.6358 3.1257 -7.4379 N.3 1 noname 0.0131 21 N5 2.2054 4.2161 -5.2023 N.2 1 noname -0.2172 22 N6 2.2193 2.9963 -3.2363 N.2 1 noname -0.2385 23 C14 4.1399 4.1662 -8.1768 C.2 1 noname -0.0121 24 C15 1.1874 4.9812 -4.7007 C.2 1 noname 0.0964 25 C16 1.2336 3.7754 -2.7235 C.2 1 noname 0.0686 26 C17 4.7908 4.4771 -9.4003 C.2 1 noname -0.0031 27 C18 3.0496 4.9713 -7.8111 C.2 1 noname -0.0315 28 N7 0.7345 4.7719 -3.4486 N.2 1 noname -0.2274 29 N8 0.4764 5.8646 -5.4343 N.3 1 noname -0.0771 30 C19 0.5956 3.5684 -1.4361 C.3 1 noname 0.0696 31 N9 4.3545 5.5187 -10.1769 N.2 1 noname -0.2301 32 C20 2.6332 6.0903 -8.5737 C.2 1 noname 0.0064 33 C21 3.3124 6.3194 -9.8015 C.2 1 noname 0.0252 34 C22 1.5447 6.9373 -8.0389 C.3 1 noname 0.0310 35 O3 2.9754 7.3495 -10.6165 O.3 1 noname -0.2489 36 C23 2.0008 8.1236 -7.1373 C.3 1 noname -0.0585 37 C24 0.6991 7.4722 -9.1964 C.3 1 noname -0.0585 38 C25 3.7079 8.5073 -10.2434 C.3 1 noname 0.0440 39 H1 7.0647 2.3487 3.5268 H 1 noname 0.0440 40 H2 7.3249 3.3688 2.0916 H 1 noname 0.0440 41 H3 6.0316 2.1458 2.0916 H 1 noname 0.0440 42 H4 6.6383 -1.1836 1.1707 H 1 noname 0.0458 43 H5 5.6629 0.3760 0.7458 H 1 noname 0.0458 44 H6 6.8186 2.0636 -0.5857 H 1 noname 0.0458 45 H7 8.6483 1.7688 -0.9456 H 1 noname 0.0458 46 H8 6.5972 -1.8638 -1.0496 H 1 noname 0.0444 47 H9 4.8457 -1.2476 -0.7077 H 1 noname 0.0444 48 H10 7.0256 1.4802 -2.8876 H 1 noname 0.0444 49 H11 8.0535 -0.0234 -2.3909 H 1 noname 0.0444 50 H12 4.4882 -1.0767 -3.0524 H 1 noname 0.0515 51 H13 6.5630 -2.5934 -2.9290 H 1 noname 0.0250 52 H14 5.5587 -2.6342 -4.3980 H 1 noname 0.0250 53 H15 7.0998 -1.7435 -4.3980 H 1 noname 0.0250 54 H16 6.6663 -0.2612 -5.9269 H 1 noname 0.0843 55 H17 3.6429 1.1670 -3.2081 H 1 noname 0.0635 56 H18 5.3854 2.7542 -8.0038 H 1 noname 0.1358 57 H19 5.6470 3.9017 -9.7523 H 1 noname 0.0857 58 H20 2.5060 4.7182 -6.9008 H 1 noname 0.0644 59 H21 0.8919 6.7433 -5.7086 H 1 noname 0.1273 60 H22 -0.4708 5.6464 -5.7086 H 1 noname 0.1273 61 H23 0.5010 2.4994 -1.2452 H 1 noname 0.0312 62 H24 1.2007 4.0251 -0.6530 H 1 noname 0.0312 63 H25 -0.3941 4.0251 -1.4434 H 1 noname 0.0312 64 H26 0.9886 6.2420 -7.4100 H 1 noname 0.0348 65 H27 1.8938 7.8453 -6.0889 H 1 noname 0.0236 66 H28 3.0446 8.3583 -7.3462 H 1 noname 0.0236 67 H29 1.3832 8.9971 -7.3462 H 1 noname 0.0236 68 H30 0.2864 6.6364 -9.7614 H 1 noname 0.0236 69 H31 -0.1144 8.0806 -8.8013 H 1 noname 0.0236 70 H32 1.3229 8.0806 -9.8512 H 1 noname 0.0236 71 H33 3.7510 8.5754 -9.1564 H 1 noname 0.0535 72 H34 4.7197 8.4419 -10.6437 H 1 noname 0.0535 73 H35 3.2154 9.3935 -10.6437 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 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 34 36 1 40 34 37 1 41 35 38 1 42 5 39 1 43 5 40 1 44 5 41 1 45 6 42 1 46 6 43 1 47 7 44 1 48 7 45 1 49 8 46 1 50 8 47 1 51 9 48 1 52 9 49 1 53 11 50 1 54 13 51 1 55 13 52 1 56 13 53 1 57 14 54 1 58 15 55 1 59 20 56 1 60 26 57 1 61 27 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 34 64 1 68 36 65 1 69 36 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 38 73 1 @SUBSTRUCTURE 1 noname 1