@MOLECULE 50304667 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 7.9871 -0.9133 -10.1083 S 1 noname -0.0613 2 O1 9.2422 -0.4244 -9.2634 O.2 1 noname -0.1932 3 O2 8.4111 -2.1414 -11.0249 O.2 1 noname -0.1932 4 N1 6.7228 -1.4058 -9.0318 N.3 1 noname 0.0110 5 C1 7.4002 0.4354 -11.1459 C.3 1 noname 0.0604 6 C2 7.2249 -2.5063 -8.1394 C.3 1 noname 0.0290 7 C3 6.0389 -0.1959 -8.4795 C.3 1 noname 0.0290 8 C4 7.3362 -2.1159 -6.6347 C.3 1 noname 0.0128 9 C5 5.3333 -0.5195 -7.1455 C.3 1 noname 0.0128 10 N2 6.2619 -1.1847 -6.1509 N.3 1 noname -0.2955 11 C6 6.8374 -0.2354 -5.1619 C.3 1 noname 0.0330 12 C7 5.7434 0.4296 -4.4312 C.2 1 noname 0.0517 13 S2 4.4467 -0.4480 -3.6524 S.3 1 noname -0.1973 14 C8 5.4336 1.7947 -4.4243 C.2 1 noname 0.0404 15 C9 3.5032 0.9807 -3.2875 C.2 1 noname -0.0016 16 C10 4.2176 2.0868 -3.7661 C.2 1 noname 0.0859 17 C11 2.3151 1.1400 -2.5681 C.2 1 noname 0.0731 18 N3 3.7593 3.3311 -3.4884 N.2 1 noname -0.2425 19 N4 1.9647 2.4240 -2.3142 N.2 1 noname -0.2329 20 N5 1.5625 0.1607 -2.0152 N.3 1 noname -0.0825 21 C12 2.6543 3.5218 -2.7187 C.2 1 noname 0.0789 22 C13 0.1116 0.2203 -2.2235 C.3 1 noname 0.0311 23 C14 2.2545 -0.7876 -1.1394 C.3 1 noname 0.0311 24 C15 2.2430 4.8007 -2.2624 C.2 1 noname -0.0181 25 C16 -0.6509 -0.7163 -1.2284 C.3 1 noname 0.0713 26 C17 1.2513 -1.6160 -0.2737 C.3 1 noname 0.0713 27 C18 1.0872 4.8497 -1.4130 C.2 1 noname -0.0118 28 C19 3.0019 5.9711 -2.6164 C.2 1 noname -0.0118 29 O3 0.0968 -0.7887 0.0120 O.3 1 noname -0.3721 30 C20 -0.6302 -2.1752 -1.7165 C.3 1 noname -0.0229 31 C21 0.6383 -2.7776 -1.0752 C.3 1 noname -0.0229 32 C22 0.6801 6.0955 -0.9237 C.2 1 noname -0.0218 33 C23 2.5890 7.2299 -2.1403 C.2 1 noname -0.0218 34 C24 1.4312 7.2746 -1.3110 C.2 1 noname -0.0033 35 N6 1.1352 8.5524 -0.9721 N.3 1 noname -0.1235 36 C25 -0.2025 8.8697 -0.7430 C.2 1 noname 0.1203 37 O4 -1.0400 7.9706 -0.9724 O.2 1 noname -0.2544 38 N7 -0.7070 10.1013 -0.2791 N.3 1 noname -0.1231 39 C26 -2.0500 10.2469 -0.0849 C.2 1 noname -0.0014 40 C27 -2.3845 11.5615 0.3433 C.2 1 noname -0.0005 41 C28 -3.0516 9.2070 -0.2830 C.2 1 noname -0.0005 42 C29 -3.7528 11.8375 0.5762 C.2 1 noname 0.0047 43 C30 -4.4111 9.5060 -0.0447 C.2 1 noname 0.0047 44 N8 -4.6389 10.8003 0.3653 N.2 1 noname -0.2542 45 H1 7.0453 1.2508 -10.5157 H 1 noname 0.0440 46 H2 8.2159 0.7911 -11.7752 H 1 noname 0.0440 47 H3 6.5838 0.0808 -11.7752 H 1 noname 0.0440 48 H4 6.4663 -3.2867 -8.1997 H 1 noname 0.0458 49 H5 8.2404 -2.7058 -8.4816 H 1 noname 0.0458 50 H6 6.8311 0.5186 -8.2561 H 1 noname 0.0458 51 H7 5.2603 0.0605 -9.1980 H 1 noname 0.0458 52 H8 7.1891 -3.0344 -6.0667 H 1 noname 0.0444 53 H9 8.2640 -1.5533 -6.5305 H 1 noname 0.0444 54 H10 5.0574 0.4366 -6.7008 H 1 noname 0.0444 55 H11 4.5637 -1.2572 -7.3728 H 1 noname 0.0444 56 H12 7.3849 -0.8305 -4.4311 H 1 noname 0.0489 57 H13 7.3521 0.5408 -5.7283 H 1 noname 0.0489 58 H14 6.0717 2.5501 -4.8828 H 1 noname 0.0657 59 H15 -0.1681 1.2469 -1.9868 H 1 noname 0.0462 60 H16 -0.0481 -0.1702 -3.2285 H 1 noname 0.0462 61 H17 2.7557 -1.4824 -1.8133 H 1 noname 0.0462 62 H18 2.8406 -0.1698 -0.4590 H 1 noname 0.0462 63 H19 -1.6560 -0.3258 -1.0690 H 1 noname 0.0616 64 H20 1.7550 -1.9416 0.6365 H 1 noname 0.0616 65 H21 0.5270 3.9543 -1.1435 H 1 noname 0.0630 66 H22 3.8897 5.9041 -3.2452 H 1 noname 0.0630 67 H23 -1.4949 -2.6820 -1.2881 H 1 noname 0.0294 68 H24 -0.4856 -2.1629 -2.7968 H 1 noname 0.0294 69 H25 1.3313 -3.0307 -1.8776 H 1 noname 0.0294 70 H26 0.3236 -3.5425 -0.3652 H 1 noname 0.0294 71 H27 -0.1882 6.1454 -0.2667 H 1 noname 0.0639 72 H28 3.1423 8.1316 -2.4027 H 1 noname 0.0639 73 H29 1.8755 9.2350 -0.8940 H 1 noname 0.1385 74 H30 -0.1014 10.8857 -0.0844 H 1 noname 0.1385 75 H31 -1.6223 12.3273 0.4872 H 1 noname 0.0655 76 H32 -2.7832 8.2026 -0.6104 H 1 noname 0.0655 77 H33 -4.1109 12.8128 0.9058 H 1 noname 0.0839 78 H34 -5.2243 8.7907 -0.1681 H 1 noname 0.0839 @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 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 2 37 30 31 1 38 32 34 2 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 2 50 43 44 1 51 5 45 1 52 5 46 1 53 5 47 1 54 6 48 1 55 6 49 1 56 7 50 1 57 7 51 1 58 8 52 1 59 8 53 1 60 9 54 1 61 9 55 1 62 11 56 1 63 11 57 1 64 14 58 1 65 22 59 1 66 22 60 1 67 23 61 1 68 23 62 1 69 25 63 1 70 26 64 1 71 27 65 1 72 28 66 1 73 30 67 1 74 30 68 1 75 31 69 1 76 31 70 1 77 32 71 1 78 33 72 1 79 35 73 1 80 38 74 1 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1