@MOLECULE 50338197 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8392 -0.8670 0.8043 S 1 noname -0.0300 2 O1 -0.0738 -0.6748 -0.5761 O.2 1 noname -0.1883 3 O2 -2.4028 -0.6963 0.5716 O.2 1 noname -0.1883 4 N1 -0.3076 0.2859 1.9046 N.3 1 noname 0.1180 5 C1 -0.5051 -2.5130 1.4514 C.3 1 noname 0.0608 6 C2 -0.8117 1.4824 1.5761 C.2 1 noname 0.0555 7 C3 -0.7070 -0.0897 3.2131 C.3 1 noname 0.0272 8 N2 -0.6718 2.1312 0.3989 N.2 1 noname -0.2258 9 C4 -1.5577 2.0377 2.6147 C.2 1 noname 0.0004 10 C5 -1.5551 1.0896 3.7280 C.3 1 noname -0.0078 11 C6 -1.2384 3.3528 0.1939 C.2 1 noname 0.0894 12 C7 -2.1605 3.3282 2.4587 C.2 1 noname 0.0367 13 N3 -1.9460 3.8937 1.2315 N.2 1 noname -0.2412 14 N4 -1.1376 4.0269 -1.0041 N.3 1 noname -0.0560 15 C8 -2.9630 4.0657 3.4355 C.2 1 noname -0.0024 16 C9 -1.4049 3.3422 -2.2581 C.3 1 noname 0.0296 17 C10 -0.8826 5.4517 -1.0052 C.3 1 noname 0.0296 18 C11 -3.5665 5.3518 3.1823 C.2 1 noname 0.0347 19 C12 -3.2309 3.5692 4.7558 C.2 1 noname 0.0347 20 C13 -2.3120 4.1855 -3.2147 C.3 1 noname 0.0600 21 C14 -2.0497 6.1996 -1.7264 C.3 1 noname 0.0600 22 N5 -4.3296 6.0223 4.1237 N.2 1 noname -0.2290 23 N6 -3.9928 4.2622 5.6660 N.2 1 noname -0.2290 24 O3 -2.9020 5.3457 -2.5504 O.3 1 noname -0.3786 25 C15 -4.5403 5.4756 5.3583 C.2 1 noname 0.0905 26 N7 -5.2815 6.1277 6.2644 N.3 1 noname -0.0794 27 H1 -0.5111 -2.4832 2.5410 H 1 noname 0.0441 28 H2 -1.2731 -3.2034 1.1026 H 1 noname 0.0441 29 H3 0.4713 -2.8493 1.1026 H 1 noname 0.0441 30 H4 -1.3478 -0.9641 3.1000 H 1 noname 0.0453 31 H5 0.2052 -0.1555 3.8062 H 1 noname 0.0453 32 H6 -2.5819 0.7494 3.8620 H 1 noname 0.0331 33 H7 -1.0266 1.5660 4.5537 H 1 noname 0.0331 34 H8 -0.4294 3.2431 -2.7342 H 1 noname 0.0459 35 H9 -1.9660 2.4517 -1.9747 H 1 noname 0.0459 36 H10 -0.8908 5.7469 0.0441 H 1 noname 0.0459 37 H11 0.0206 5.5826 -1.6011 H 1 noname 0.0459 38 H12 -3.4380 5.8476 2.2201 H 1 noname 0.0848 39 H13 -2.8325 2.6100 5.0865 H 1 noname 0.0848 40 H14 -1.6681 4.6044 -3.9880 H 1 noname 0.0580 41 H15 -3.1613 3.5611 -3.4919 H 1 noname 0.0580 42 H16 -2.7149 6.5755 -0.9491 H 1 noname 0.0580 43 H17 -1.5942 6.8911 -2.4353 H 1 noname 0.0580 44 H18 -4.9831 7.0301 6.6059 H 1 noname 0.1273 45 H19 -6.1385 5.7167 6.6059 H 1 noname 0.1273 @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 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 9 10 1 13 11 13 2 14 11 14 1 15 12 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 5 27 1 31 5 28 1 32 5 29 1 33 7 30 1 34 7 31 1 35 10 32 1 36 10 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1