@MOLECULE 174454 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.1423 3.2567 -0.3296 O.2 1 noname -0.2924 2 C1 5.4518 3.3632 0.8831 C.2 1 noname 0.0253 3 N1 6.3828 4.3596 1.1565 N.3 1 noname -0.0681 4 C2 4.7641 2.5308 1.8690 C.2 1 noname 0.0233 5 C3 7.5655 4.5915 0.3899 C.3 1 noname 0.0029 6 C4 6.1730 5.3868 2.1309 C.3 1 noname -0.0054 7 C5 5.2200 2.3421 3.2419 C.2 1 noname 0.0471 8 C6 3.6166 1.7705 1.4567 C.2 1 noname 0.0167 9 C7 8.5437 3.4139 0.3179 C.3 1 noname -0.0519 10 O2 6.3963 2.9029 3.7362 O.3 1 noname -0.2681 11 C8 4.5388 1.5158 4.1952 C.2 1 noname -0.0088 12 C9 2.9769 0.8545 2.3520 C.2 1 noname -0.0277 13 C10 7.5760 2.1209 3.4683 C.3 1 noname 0.0423 14 C11 3.4433 0.7748 3.7039 C.2 1 noname -0.0090 15 C12 1.8708 0.0750 1.8797 C.2 1 noname 0.0302 16 N2 1.7904 -0.3111 0.5554 N.2 1 noname -0.2036 17 C13 0.7900 -0.2449 2.7473 C.2 1 noname -0.0095 18 C14 0.7142 -0.9620 0.0152 C.2 1 noname 0.0514 19 C15 -0.3314 -0.9140 2.2535 C.2 1 noname -0.0134 20 N3 0.6383 -1.2805 -1.3108 N.2 1 noname -0.2299 21 C16 -0.3717 -1.2739 0.8892 C.2 1 noname -0.0110 22 C17 -0.4503 -1.9272 -1.8414 C.2 1 noname 0.0954 23 C18 -1.4867 -1.9294 0.3225 C.2 1 noname 0.0567 24 N4 -1.4585 -2.2320 -0.9904 N.2 1 noname -0.2366 25 N5 -0.6471 -2.2474 -3.1688 N.3 1 noname -0.0528 26 N6 -2.6483 -2.2168 0.9638 N.3 1 noname -0.0852 27 C19 -0.3833 -1.2458 -4.1991 C.3 1 noname 0.0380 28 C20 -1.3328 -3.5011 -3.4959 C.3 1 noname 0.0299 29 C21 -2.8041 -3.4950 1.6494 C.3 1 noname 0.0365 30 C22 -3.7377 -1.2990 0.7002 C.3 1 noname 0.0284 31 C23 -1.5671 -1.1487 -5.2223 C.3 1 noname 0.0625 32 C24 0.9130 -1.5190 -4.9782 C.3 1 noname -0.0468 33 C25 -2.6025 -3.2069 -4.3603 C.3 1 noname 0.0600 34 C26 -4.2541 -4.0479 1.4994 C.3 1 noname 0.0625 35 C27 -2.4681 -3.4625 3.1486 C.3 1 noname -0.0469 36 C28 -4.8776 -2.1075 0.0101 C.3 1 noname 0.0599 37 O3 -2.7611 -1.7998 -4.7033 O.3 1 noname -0.3783 38 O4 -4.9253 -3.5369 0.3101 O.3 1 noname -0.3783 39 H1 7.1970 4.7590 -0.6221 H 1 noname 0.0432 40 H2 8.0748 5.3936 0.9242 H 1 noname 0.0432 41 H3 6.2597 4.9620 3.1310 H 1 noname 0.0399 42 H4 6.9216 6.1684 2.0019 H 1 noname 0.0399 43 H5 5.1777 5.8120 2.0019 H 1 noname 0.0399 44 H6 3.2243 1.8907 0.4469 H 1 noname 0.0638 45 H7 8.8064 3.0976 1.3274 H 1 noname 0.0243 46 H8 8.0755 2.5847 -0.2124 H 1 noname 0.0243 47 H9 9.4448 3.7220 -0.2124 H 1 noname 0.0243 48 H10 4.8389 1.4540 5.2412 H 1 noname 0.0650 49 H11 8.0329 1.8180 4.4105 H 1 noname 0.0535 50 H12 7.3022 1.2346 2.8959 H 1 noname 0.0535 51 H13 8.2857 2.7182 2.8959 H 1 noname 0.0535 52 H14 2.9335 0.1099 4.4011 H 1 noname 0.0630 53 H15 0.8215 0.0259 3.8027 H 1 noname 0.0645 54 H16 -1.1600 -1.1511 2.9208 H 1 noname 0.0632 55 H17 -0.2668 -0.3393 -3.6051 H 1 noname 0.0493 56 H18 -0.6329 -4.0639 -4.1135 H 1 noname 0.0459 57 H19 -1.6670 -3.9084 -2.5417 H 1 noname 0.0459 58 H20 -2.0527 -4.0891 1.1291 H 1 noname 0.0492 59 H21 -4.0933 -0.9681 1.6759 H 1 noname 0.0459 60 H22 -3.3509 -0.5723 -0.0142 H 1 noname 0.0459 61 H23 -1.8368 -0.0970 -5.3196 H 1 noname 0.0582 62 H24 -1.2909 -1.7245 -6.1056 H 1 noname 0.0582 63 H25 1.7292 -1.6911 -4.2765 H 1 noname 0.0247 64 H26 0.7810 -2.4007 -5.6053 H 1 noname 0.0247 65 H27 1.1482 -0.6590 -5.6053 H 1 noname 0.0247 66 H28 -2.4637 -3.7079 -5.3183 H 1 noname 0.0580 67 H29 -3.4721 -3.4381 -3.7452 H 1 noname 0.0580 68 H30 -4.1770 -5.1229 1.3371 H 1 noname 0.0582 69 H31 -4.8369 -3.6635 2.3365 H 1 noname 0.0582 70 H32 -2.3839 -4.4822 3.5242 H 1 noname 0.0247 71 H33 -1.5226 -2.9411 3.2978 H 1 noname 0.0247 72 H34 -3.2595 -2.9411 3.6870 H 1 noname 0.0247 73 H35 -5.8171 -1.7230 0.4072 H 1 noname 0.0580 74 H36 -4.6825 -2.0690 -1.0616 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 15 1 15 12 14 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 13 49 1 54 13 50 1 55 13 51 1 56 14 52 1 57 17 53 1 58 19 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 @SUBSTRUCTURE 1 noname 1