@MOLECULE 50308776 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 15.3528 -4.8104 1.1594 S.3 1 noname -0.2058 2 C1 13.6784 -4.3739 0.9962 C.2 1 noname 0.0458 3 C2 16.1438 -3.3900 0.4729 C.2 1 noname 0.0119 4 N1 12.6269 -5.2183 1.3001 N.3 1 noname -0.1057 5 C3 13.7679 -3.0486 0.5072 C.2 1 noname -0.0044 6 C4 15.0603 -2.5285 0.2625 C.2 1 noname -0.0204 7 C5 11.3057 -4.7217 1.2086 C.2 1 noname 0.1235 8 O1 11.0915 -3.4938 1.3031 O.2 1 noname -0.2537 9 N2 10.2215 -5.6190 1.0091 N.3 1 noname -0.1231 10 C6 8.9404 -5.1910 0.8864 C.2 1 noname -0.0032 11 C7 7.9783 -6.1367 1.3590 C.2 1 noname -0.0218 12 C8 8.5905 -3.8800 0.4144 C.2 1 noname -0.0218 13 C9 6.6225 -5.7428 1.4368 C.2 1 noname -0.0117 14 C10 7.2351 -3.5019 0.4962 C.2 1 noname -0.0117 15 C11 6.2568 -4.4195 1.0154 C.2 1 noname -0.0180 16 C12 4.9111 -3.9712 1.0408 C.2 1 noname 0.0790 17 N3 4.6297 -2.6934 0.6375 N.2 1 noname -0.2469 18 N4 3.8717 -4.7738 1.4010 N.2 1 noname -0.2314 19 C13 3.3946 -2.1574 0.5460 C.2 1 noname 0.0924 20 C14 2.6178 -4.2870 1.3474 C.2 1 noname 0.1484 21 N5 3.3001 -0.9202 0.0131 N.3 1 noname -0.0765 22 C15 2.3324 -2.9952 0.9375 C.2 1 noname 0.0329 23 N6 1.4491 -4.8713 1.6289 N.3 1 noname 0.0746 24 C16 3.2353 0.2421 0.8715 C.3 1 noname 0.0282 25 C17 3.4785 -0.8215 -1.4167 C.3 1 noname 0.0282 26 N7 1.0185 -2.8419 0.9861 N.2 1 noname -0.1448 27 N8 0.5359 -3.9786 1.4025 N.2 1 noname -0.2137 28 C18 1.2493 -6.1918 2.0809 C.3 1 noname -0.0043 29 C19 4.1371 1.4077 0.3498 C.3 1 noname 0.0599 30 C20 4.7633 0.0193 -1.6927 C.3 1 noname 0.0599 31 C21 0.3756 -6.9476 1.0777 C.3 1 noname -0.0473 32 O2 5.1223 0.9906 -0.6499 O.3 1 noname -0.3786 33 H1 17.1587 -3.0873 0.2151 H 1 noname 0.0739 34 H2 12.8182 -6.1695 1.5807 H 1 noname 0.1393 35 H3 12.8746 -2.4508 0.3257 H 1 noname 0.0648 36 H4 15.2154 -1.5037 -0.0749 H 1 noname 0.0631 37 H5 10.3697 -6.6164 0.9513 H 1 noname 0.1385 38 H6 8.2741 -7.1430 1.6557 H 1 noname 0.0639 39 H7 9.3314 -3.1924 0.0064 H 1 noname 0.0639 40 H8 5.8766 -6.4431 1.8129 H 1 noname 0.0630 41 H9 6.9453 -2.5063 0.1601 H 1 noname 0.0630 42 H10 2.1989 0.5744 0.8118 H 1 noname 0.0459 43 H11 3.6464 -0.0924 1.8240 H 1 noname 0.0459 44 H12 3.6548 -1.8398 -1.7633 H 1 noname 0.0459 45 H13 2.6180 -0.2621 -1.7837 H 1 noname 0.0459 46 H14 2.2387 -6.6492 2.0820 H 1 noname 0.0488 47 H15 0.6919 -6.0966 3.0128 H 1 noname 0.0488 48 H16 3.4864 2.1034 -0.1799 H 1 noname 0.0580 49 H17 4.7329 1.7541 1.1943 H 1 noname 0.0580 50 H18 5.5981 -0.6815 -1.7053 H 1 noname 0.0580 51 H19 4.5529 0.6322 -2.5691 H 1 noname 0.0580 52 H20 -0.3415 -7.5678 1.6154 H 1 noname 0.0247 53 H21 -0.1593 -6.2335 0.4515 H 1 noname 0.0247 54 H22 1.0052 -7.5797 0.4515 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 6 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 27 2 34 28 31 1 35 29 32 1 36 30 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 9 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1