@MOLECULE 71587236 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6069 -0.6099 0.0935 O.3 1 noname -0.1984 2 O2 -3.8160 -0.9465 0.0032 O.2 1 noname -0.2534 3 N1 -0.2120 0.4473 3.7610 N.3 1 noname -0.3193 4 C1 -0.2363 -0.1652 0.3789 C.3 1 noname 0.1106 5 C2 0.2841 -0.9544 1.6792 C.3 1 noname 0.0028 6 C3 -0.2282 1.4069 0.5614 C.3 1 noname 0.0067 7 C4 -0.4418 -0.8145 3.0501 C.3 1 noname 0.0006 8 C5 0.7115 -0.4120 -0.8227 C.2 1 noname -0.0405 9 C6 0.3439 -2.4841 1.4493 C.3 1 noname -0.0582 10 C7 -0.8784 2.3494 -0.4366 C.2 1 noname -0.0536 11 C8 2.1340 -0.4113 -0.6613 C.2 1 noname -0.0477 12 C9 0.2826 -0.5893 -2.1763 C.2 1 noname -0.0477 13 C10 -2.8918 -0.2750 0.5083 C.2 1 noname 0.1432 14 C11 -0.8692 3.7540 -0.2265 C.2 1 noname -0.0563 15 C12 -1.5478 1.9196 -1.6096 C.2 1 noname -0.0563 16 C13 3.0397 -0.4794 -1.7254 C.2 1 noname -0.0580 17 C14 1.1855 -0.5713 -3.2672 C.2 1 noname -0.0580 18 C15 -0.8059 0.4047 5.0946 C.3 1 noname -0.0164 19 C16 2.5676 -0.5144 -3.0355 C.2 1 noname -0.0610 20 C17 -3.2410 0.8204 1.4398 C.3 1 noname 0.0309 21 C18 -1.2992 4.6561 -1.2349 C.2 1 noname -0.0603 22 C19 -1.9062 2.7887 -2.6468 C.2 1 noname -0.0603 23 C20 -1.7534 4.1687 -2.4738 C.2 1 noname -0.0616 24 C21 -3.6731 0.3952 2.8526 C.3 1 noname -0.0560 25 H1 1.3154 -0.6838 1.9085 H 1 noname 0.0346 26 H2 -0.5618 1.6575 1.5684 H 1 noname 0.0349 27 H3 0.8125 1.7208 0.6421 H 1 noname 0.0349 28 H4 -1.5126 -0.9634 2.9111 H 1 noname 0.0431 29 H5 -0.0863 -1.5989 3.7181 H 1 noname 0.0431 30 H6 0.7010 -2.9739 2.3552 H 1 noname 0.0235 31 H7 -0.6518 -2.8539 1.2046 H 1 noname 0.0235 32 H8 1.0246 -2.7015 0.6262 H 1 noname 0.0235 33 H9 2.5688 -0.3425 0.2476 H 1 noname 0.0626 34 H10 -0.6993 -0.7075 -2.4101 H 1 noname 0.0626 35 H11 0.7930 0.6151 3.8408 H 1 noname 0.1219 36 H12 -0.5683 4.1353 0.6761 H 1 noname 0.0625 37 H13 -1.8246 0.9613 -1.7327 H 1 noname 0.0625 38 H14 4.0449 -0.4856 -1.5318 H 1 noname 0.0622 39 H15 0.8494 -0.6035 -4.2336 H 1 noname 0.0622 40 H16 -0.6233 1.3509 5.6040 H 1 noname 0.0391 41 H17 -1.8799 0.2396 5.0089 H 1 noname 0.0391 42 H18 -0.3578 -0.4080 5.6662 H 1 noname 0.0391 43 H19 3.2363 -0.5044 -3.8161 H 1 noname 0.0622 44 H20 -4.0172 1.4426 0.9943 H 1 noname 0.0369 45 H21 -2.3315 1.3966 1.6095 H 1 noname 0.0369 46 H22 -1.2803 5.6692 -1.0848 H 1 noname 0.0622 47 H23 -2.2767 2.4066 -3.5193 H 1 noname 0.0622 48 H24 -1.9767 4.8024 -3.2517 H 1 noname 0.0622 49 H25 -3.9037 1.2813 3.4441 H 1 noname 0.0236 50 H26 -4.5578 -0.2381 2.7868 H 1 noname 0.0236 51 H27 -2.8642 -0.1589 3.3286 H 1 noname 0.0236 @BOND 1 4 1 1 2 1 13 1 3 2 13 2 4 3 7 1 5 3 18 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 25 1 13 6 10 1 14 6 26 1 15 6 27 1 16 7 28 1 17 7 29 1 18 8 11 2 19 8 12 1 20 9 30 1 21 9 31 1 22 9 32 1 23 10 14 2 24 10 15 1 25 11 16 1 26 11 33 1 27 12 17 2 28 12 34 1 29 13 20 1 30 14 21 1 31 14 36 1 32 15 22 2 33 15 37 1 34 16 19 2 35 16 38 1 36 17 19 1 37 17 39 1 38 18 40 1 39 18 41 1 40 18 42 1 41 19 43 1 42 20 24 1 43 20 44 1 44 20 45 1 45 21 23 2 46 21 46 1 47 22 23 1 48 22 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1