@MOLECULE 251646 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4012 -5.3232 -0.7395 S 1 noname 0.0494 2 O1 -0.6066 -4.7921 -2.2325 O.2 1 noname -0.1896 3 O2 0.6887 -6.4917 -0.8892 O.2 1 noname -0.1896 4 C1 0.2156 -3.8597 0.2293 C.3 1 noname 0.1235 5 C2 -1.9439 -5.9535 -0.0593 C.3 1 noname 0.0469 6 C3 1.4311 -3.0138 -0.1115 C.2 1 noname 0.0549 7 C4 0.1672 -4.1339 1.7371 C.3 1 noname -0.0252 8 C5 -1.0466 -3.0078 0.4180 C.3 1 noname -0.0252 9 N1 1.5493 -1.6852 0.1917 N.2 1 noname -0.2362 10 C6 2.5878 -3.5460 -0.6681 C.2 1 noname 0.0309 11 C7 -1.1071 -3.3008 1.9181 C.3 1 noname -0.0490 12 C8 2.6167 -0.8647 -0.0556 C.2 1 noname 0.0814 13 O3 2.6362 -4.8831 -0.8807 O.3 1 noname -0.2578 14 C9 3.7162 -2.7411 -0.9929 C.2 1 noname 0.0710 15 N2 3.6955 -1.4189 -0.6741 N.2 1 noname -0.2218 16 N3 2.5924 0.4554 0.3261 N.3 1 noname -0.0092 17 C10 3.8435 -5.4768 -0.3688 C.3 1 noname 0.0719 18 N4 4.7758 -3.4475 -1.5594 N.3 1 noname -0.0760 19 C11 1.9936 0.9736 1.4348 C.2 1 noname 0.0069 20 C12 3.1495 1.4969 -0.3349 C.2 1 noname -0.0763 21 C13 4.9702 -4.8643 -1.2346 C.3 1 noname 0.0633 22 C14 5.6619 -2.8943 -2.5573 C.3 1 noname 0.0286 23 N5 2.1319 2.3142 1.4916 N.2 1 noname -0.2445 24 N6 1.3363 0.2893 2.3962 N.3 1 noname -0.0922 25 C15 2.8349 2.6591 0.4080 C.2 1 noname 0.0046 26 C16 3.8920 1.5656 -1.5575 C.2 1 noname -0.0367 27 C17 6.3340 -4.9705 -0.5274 C.3 1 noname 0.0650 28 C18 7.1573 -3.2561 -2.2627 C.3 1 noname 0.0600 29 C19 2.2428 -0.0871 3.4085 C.3 1 noname -0.0089 30 C20 3.2319 3.9580 -0.0132 C.2 1 noname -0.0101 31 C21 4.2971 2.8624 -1.9903 C.2 1 noname -0.0473 32 O4 7.3997 -4.3531 -1.3108 O.3 1 noname -0.3782 33 C22 3.9710 4.0309 -1.2324 C.2 1 noname -0.0437 34 H1 -1.8958 -5.9339 1.0295 H 1 noname 0.0426 35 H2 -2.7717 -5.3303 -0.3977 H 1 noname 0.0426 36 H3 -2.0985 -6.9781 -0.3977 H 1 noname 0.0426 37 H4 -0.0424 -5.1875 1.9218 H 1 noname 0.0289 38 H5 1.0074 -3.6499 2.2351 H 1 noname 0.0289 39 H6 -0.8195 -1.9551 0.2498 H 1 noname 0.0289 40 H7 -1.8930 -3.4707 -0.0895 H 1 noname 0.0289 41 H8 -1.9606 -3.9336 2.1613 H 1 noname 0.0268 42 H9 -0.9108 -2.4020 2.5028 H 1 noname 0.0268 43 H10 3.9551 -5.1258 0.6570 H 1 noname 0.0589 44 H11 3.7797 -6.5452 -0.5754 H 1 noname 0.0589 45 H12 4.9376 -5.3962 -2.1855 H 1 noname 0.0520 46 H13 5.3774 -3.3866 -3.4872 H 1 noname 0.0459 47 H14 5.5551 -1.8141 -2.4576 H 1 noname 0.0459 48 H15 0.3458 0.0943 2.3640 H 1 noname 0.1306 49 H16 4.1375 0.6724 -2.1320 H 1 noname 0.0643 50 H17 6.2707 -4.3808 0.3871 H 1 noname 0.0583 51 H18 6.5904 -6.0288 -0.4768 H 1 noname 0.0583 52 H19 7.5759 -3.6246 -3.1992 H 1 noname 0.0580 53 H20 7.5953 -2.3850 -1.7754 H 1 noname 0.0580 54 H21 2.2934 -1.1744 3.4649 H 1 noname 0.0396 55 H22 3.2309 0.3111 3.1777 H 1 noname 0.0396 56 H23 1.9049 0.3111 4.3652 H 1 noname 0.0396 57 H24 2.9837 4.8475 0.5659 H 1 noname 0.0645 58 H25 4.8652 2.9620 -2.9153 H 1 noname 0.0623 59 H26 4.2954 5.0063 -1.5950 H 1 noname 0.0623 @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 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 1 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 2 26 19 24 1 27 20 25 2 28 20 26 1 29 21 27 1 30 22 28 1 31 23 25 1 32 24 29 1 33 25 30 1 34 26 31 2 35 27 32 1 36 28 32 1 37 30 33 2 38 31 33 1 39 5 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 11 41 1 47 11 42 1 48 17 43 1 49 17 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 24 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1