@MOLECULE DB01737 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6081 -1.9760 0.1309 S 1 noname -0.1187 2 O1 -0.1429 -2.5670 -0.0479 O.2 1 noname -0.1983 3 O2 -2.4046 -2.1104 -1.2386 O.2 1 noname -0.1983 4 N1 -1.5063 -0.3058 0.5781 N.3 1 noname 0.0045 5 C1 -2.4373 -2.8549 1.3690 C.2 1 noname 0.0084 6 C2 -1.2915 0.5068 -0.6181 C.3 1 noname 0.0872 7 C3 -2.1345 -4.1929 1.5931 C.2 1 noname 0.0102 8 C4 -3.4064 -2.2232 2.1395 C.2 1 noname 0.0102 9 C5 -1.2058 1.9147 -0.2412 C.2 1 noname 0.0485 10 C6 -2.8007 -4.8991 2.5878 C.2 1 noname -0.0420 11 C7 -4.0727 -2.9294 3.1343 C.2 1 noname -0.0420 12 O3 -1.3152 2.2483 0.9585 O.2 1 noname -0.2907 13 N2 -1.0097 2.8492 -1.1813 N.3 1 noname -0.0661 14 C8 -3.7698 -4.2673 3.3584 C.2 1 noname -0.0278 15 C9 -0.9269 4.2089 -0.8173 C.3 1 noname 0.1041 16 C10 -4.4697 -5.0091 4.4032 C.3 1 noname 0.0024 17 C11 -0.7021 5.0593 -2.0692 C.2 1 noname 0.1483 18 C12 0.1879 4.3984 0.1063 C.3 1 noname -0.0023 19 O4 -1.5432 5.0449 -2.9937 O.2 1 noname -0.2478 20 O5 0.4046 5.8251 -2.1752 O.3 1 noname -0.2044 21 C13 0.2737 5.8063 0.4833 C.2 1 noname -0.0448 22 C14 0.6131 6.6143 -3.3371 C.3 1 noname 0.0454 23 C15 1.2644 6.2317 1.3605 C.2 1 noname -0.0317 24 C16 -0.6353 6.7212 -0.0351 C.2 1 noname -0.0522 25 C17 1.3461 7.5721 1.7194 C.2 1 noname -0.0243 26 C18 -0.5537 8.0616 0.3238 C.2 1 noname -0.0512 27 C19 2.3154 7.9884 2.5777 C.2 1 noname -0.0766 28 C20 0.4371 8.4870 1.2010 C.2 1 noname -0.0366 29 N3 2.3903 9.2179 2.9069 N.2 1 noname -0.2746 30 N4 3.1721 7.1262 3.0663 N.3 1 noname -0.1374 31 H1 -1.5677 0.1606 1.4719 H 1 noname 0.1448 32 H2 -0.3162 0.2284 -1.0173 H 1 noname 0.0539 33 H3 -2.1836 0.4006 -1.2355 H 1 noname 0.0539 34 H4 -1.3745 -4.6883 0.9888 H 1 noname 0.0639 35 H5 -3.6439 -1.1740 1.9638 H 1 noname 0.0639 36 H6 -2.5632 -5.9483 2.7636 H 1 noname 0.0625 37 H7 -4.8327 -2.4340 3.7385 H 1 noname 0.0625 38 H8 -0.9266 2.5373 -2.1383 H 1 noname 0.1319 39 H9 -1.8587 4.4461 -0.3039 H 1 noname 0.0581 40 H10 -4.3533 -6.0788 4.2294 H 1 noname 0.0279 41 H11 -4.0497 -4.7511 5.3754 H 1 noname 0.0279 42 H12 -5.5285 -4.7511 4.3848 H 1 noname 0.0279 43 H13 -0.0567 3.8443 1.0126 H 1 noname 0.0337 44 H14 1.0978 4.1646 -0.4465 H 1 noname 0.0337 45 H15 0.7674 5.9620 -4.1966 H 1 noname 0.0536 46 H16 -0.2599 7.2434 -3.5106 H 1 noname 0.0536 47 H17 1.4920 7.2434 -3.1961 H 1 noname 0.0536 48 H18 1.9772 5.5143 1.7670 H 1 noname 0.0632 49 H19 -1.4122 6.3875 -0.7230 H 1 noname 0.0625 50 H20 -1.2665 8.7790 -0.0827 H 1 noname 0.0622 51 H21 0.5011 9.5381 1.4825 H 1 noname 0.0630 52 H22 2.3952 9.2972 3.9138 H 1 noname 0.1888 53 H23 2.8819 6.1773 3.2546 H 1 noname 0.1257 54 H24 4.1229 7.4103 3.2546 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 14 1 15 15 13 1 16 14 16 1 17 15 17 1 18 15 18 1 19 17 19 2 20 17 20 1 21 18 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 23 25 1 26 24 26 2 27 25 27 1 28 25 28 2 29 26 28 1 30 27 29 2 31 27 30 1 32 4 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 10 36 1 38 11 37 1 39 13 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 16 42 1 44 18 43 1 45 18 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 24 49 1 51 26 50 1 52 28 51 1 53 29 52 1 54 30 53 1 55 30 54 1 @SUBSTRUCTURE 1 noname 1