@MOLECULE 174545 74 78 1 SMALL USER_CHARGES @ATOM 1 S1 6.5098 4.9397 -0.6341 S 1 noname -0.0604 2 O1 7.6676 4.1548 -1.3900 O.2 1 noname -0.1925 3 O2 7.1017 6.2688 0.0073 O.2 1 noname -0.1925 4 N1 5.8541 3.9374 0.6170 N.3 1 noname 0.0109 5 C1 5.2104 5.3656 -1.8046 C.3 1 noname 0.0688 6 C2 4.6565 4.5682 1.1694 C.3 1 noname 0.0409 7 C3 6.8477 3.7669 1.6758 C.3 1 noname 0.0051 8 C4 4.5269 4.0876 -2.2951 C.3 1 noname -0.0476 9 C5 4.1038 3.7233 2.2240 C.2 1 noname -0.0392 10 C6 4.5136 3.8803 3.5802 C.2 1 noname -0.0248 11 C7 3.1350 2.7136 1.9265 C.2 1 noname -0.0424 12 C8 3.9609 3.0399 4.6174 C.2 1 noname -0.0271 13 C9 2.5550 1.8637 2.9195 C.2 1 noname -0.0504 14 C10 4.4429 3.2118 5.9509 C.2 1 noname 0.0303 15 C11 2.9720 2.0393 4.2699 C.2 1 noname -0.0331 16 N2 4.9170 4.4423 6.3653 N.2 1 noname -0.2030 17 C12 4.5065 2.1103 6.8678 C.2 1 noname -0.0090 18 C13 5.4545 4.6828 7.5905 C.2 1 noname 0.0515 19 C14 5.0246 2.3105 8.1450 C.2 1 noname -0.0133 20 N3 5.9809 5.9001 7.9317 N.2 1 noname -0.2299 21 C15 5.4928 3.6000 8.5091 C.2 1 noname -0.0105 22 C16 6.5348 6.1337 9.1641 C.2 1 noname 0.0954 23 C17 6.0550 3.8863 9.7630 C.2 1 noname 0.0567 24 N4 6.5333 5.1087 10.0339 N.2 1 noname -0.2366 25 N5 7.1317 7.2776 9.6265 N.3 1 noname -0.0528 26 N6 6.2806 3.0002 10.7082 N.3 1 noname -0.0852 27 C18 8.0770 7.9827 8.7789 C.3 1 noname 0.0380 28 C19 6.9488 7.6638 11.0262 C.3 1 noname 0.0299 29 C20 5.2855 2.7291 11.7004 C.3 1 noname 0.0365 30 C21 7.6254 2.5324 10.7635 C.3 1 noname 0.0284 31 C22 9.3850 8.3690 9.5448 C.3 1 noname 0.0625 32 C23 7.4852 9.2763 8.1956 C.3 1 noname -0.0468 33 C24 8.3249 7.7420 11.7526 C.3 1 noname 0.0600 34 C25 5.9294 2.4108 13.0983 C.3 1 noname 0.0625 35 C26 4.4280 1.5439 11.2522 C.3 1 noname -0.0469 36 C27 8.2105 2.9969 12.1400 C.3 1 noname 0.0599 37 O3 9.5004 7.7977 10.8844 O.3 1 noname -0.3783 38 O4 7.3025 2.8985 13.2964 O.3 1 noname -0.3783 39 H1 4.4171 5.9045 -1.2866 H 1 noname 0.0474 40 H2 5.6567 5.7863 -2.7057 H 1 noname 0.0474 41 H3 4.9792 5.4942 1.6454 H 1 noname 0.0495 42 H4 3.9171 4.5958 0.3690 H 1 noname 0.0495 43 H5 7.0126 2.7039 1.8516 H 1 noname 0.0408 44 H6 7.7846 4.2349 1.3737 H 1 noname 0.0408 45 H7 6.4866 4.2349 2.5916 H 1 noname 0.0408 46 H8 4.2093 3.4936 -1.4382 H 1 noname 0.0243 47 H9 3.6575 4.3490 -2.8983 H 1 noname 0.0243 48 H10 5.2272 3.5097 -2.8983 H 1 noname 0.0243 49 H11 5.2512 4.6447 3.8247 H 1 noname 0.0633 50 H12 2.8229 2.5852 0.8901 H 1 noname 0.0626 51 H13 1.8178 1.1055 2.6551 H 1 noname 0.0622 52 H14 2.5328 1.4056 5.0404 H 1 noname 0.0629 53 H15 4.1588 1.1147 6.5921 H 1 noname 0.0645 54 H16 5.0628 1.4757 8.8448 H 1 noname 0.0632 55 H17 8.2509 7.2432 7.9973 H 1 noname 0.0493 56 H18 6.5321 8.6706 10.9978 H 1 noname 0.0459 57 H19 6.3809 6.8516 11.4799 H 1 noname 0.0459 58 H20 4.7019 3.6491 11.7323 H 1 noname 0.0492 59 H21 7.5612 1.4444 10.7574 H 1 noname 0.0459 60 H22 8.1530 3.0517 9.9635 H 1 noname 0.0459 61 H23 10.2173 7.9318 8.9932 H 1 noname 0.0582 62 H24 9.3485 9.4453 9.7135 H 1 noname 0.0582 63 H25 7.1832 9.9365 9.0086 H 1 noname 0.0247 64 H26 8.2358 9.7750 7.5824 H 1 noname 0.0247 65 H27 6.6172 9.0344 7.5824 H 1 noname 0.0247 66 H28 8.3431 8.6922 12.2863 H 1 noname 0.0580 67 H29 8.4427 6.8069 12.3003 H 1 noname 0.0580 68 H30 5.3461 2.9524 13.8429 H 1 noname 0.0582 69 H31 6.0218 1.3266 13.1615 H 1 noname 0.0582 70 H32 4.0479 1.0185 12.1283 H 1 noname 0.0247 71 H33 3.5916 1.9060 10.6544 H 1 noname 0.0247 72 H34 5.0337 0.8627 10.6544 H 1 noname 0.0247 73 H35 9.0220 2.3101 12.3803 H 1 noname 0.0580 74 H36 8.4092 4.0648 12.0487 H 1 noname 0.0580 @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 5 8 1 8 6 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 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 7 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 8 48 1 53 10 49 1 54 11 50 1 55 13 51 1 56 15 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