@MOLECULE 50059642 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 1.1812 -0.0365 4.4528 S 1 noname -0.0544 2 O1 2.7608 0.0541 4.2963 O.2 1 noname -0.1869 3 O2 0.7570 0.5227 5.8795 O.2 1 noname -0.1869 4 N1 0.4459 0.8789 3.2512 N.3 1 noname -0.0088 5 C1 0.6608 -1.7531 4.3022 C.3 1 noname 0.0638 6 C2 -0.7486 0.6221 2.6901 C.2 1 noname -0.0387 7 C3 0.9563 1.9952 2.6883 C.2 1 noname -0.0692 8 C4 -0.9962 1.6178 1.7409 C.2 1 noname 0.0111 9 C5 -1.6527 -0.4349 2.9432 C.2 1 noname -0.0239 10 C6 0.0753 2.4929 1.7318 C.2 1 noname -0.0131 11 C7 -2.1864 1.6226 0.9923 C.2 1 noname 0.0398 12 C8 -2.8445 -0.4744 2.1813 C.2 1 noname -0.0093 13 N2 -2.4941 2.6287 0.1251 N.2 1 noname -0.2410 14 C9 -3.0988 0.5440 1.2053 C.2 1 noname -0.0166 15 C10 -3.6546 2.6633 -0.6041 C.2 1 noname 0.0694 16 C11 -4.2648 0.5897 0.4156 C.2 1 noname 0.0479 17 N3 -4.4874 1.6107 -0.4525 N.2 1 noname -0.2301 18 C12 -4.0654 3.7352 -1.4576 C.2 1 noname -0.0186 19 N4 -5.3383 -0.2421 0.5196 N.3 1 noname -0.0900 20 C13 -5.3489 3.6990 -2.1329 C.2 1 noname -0.0126 21 C14 -3.1869 4.8619 -1.6422 C.2 1 noname -0.0126 22 C15 -5.3986 -1.4857 -0.2409 C.3 1 noname 0.0281 23 C16 -6.4739 0.2532 1.2739 C.3 1 noname 0.0281 24 C17 -5.7399 4.7627 -2.9925 C.2 1 noname -0.0224 25 C18 -3.5727 5.9292 -2.5013 C.2 1 noname -0.0224 26 C19 -6.8545 -1.7813 -0.8000 C.3 1 noname 0.0599 27 C20 -7.7122 0.3512 0.3349 C.3 1 noname 0.0599 28 C21 -4.8376 5.8562 -3.1606 C.2 1 noname -0.0040 29 O3 -7.7832 -0.6461 -0.7368 O.3 1 noname -0.3786 30 N5 -5.1937 6.8598 -3.9740 N.3 1 noname -0.1345 31 C22 -4.2551 7.5549 -4.6310 C.2 1 noname 0.0375 32 O4 -4.5873 8.4911 -5.3898 O.2 1 noname -0.2749 33 N6 -2.9606 7.2463 -4.4746 N.3 1 noname -0.0607 34 C23 -1.9730 7.9777 -5.1660 C.3 1 noname -0.0076 35 H1 0.5308 -2.1818 5.2959 H 1 noname 0.0444 36 H2 -0.2835 -1.8003 3.7598 H 1 noname 0.0444 37 H3 1.4200 -2.3167 3.7598 H 1 noname 0.0444 38 H4 1.9206 2.4239 2.9611 H 1 noname 0.0807 39 H5 -1.4388 -1.1916 3.6980 H 1 noname 0.0643 40 H6 0.1983 3.3788 1.1087 H 1 noname 0.0644 41 H7 -3.5593 -1.2809 2.3445 H 1 noname 0.0631 42 H8 -6.0300 2.8597 -1.9921 H 1 noname 0.0630 43 H9 -2.2260 4.9071 -1.1295 H 1 noname 0.0630 44 H10 -4.7436 -1.3166 -1.0955 H 1 noname 0.0459 45 H11 -5.1584 -2.2628 0.4846 H 1 noname 0.0459 46 H12 -6.6806 -0.5083 2.0259 H 1 noname 0.0459 47 H13 -6.2031 1.2633 1.5813 H 1 noname 0.0459 48 H14 -6.7010 4.7406 -3.5064 H 1 noname 0.0639 49 H15 -2.9136 6.7843 -2.6512 H 1 noname 0.0639 50 H16 -6.7538 -1.9817 -1.8667 H 1 noname 0.0580 51 H17 -7.3040 -2.5278 -0.1453 H 1 noname 0.0580 52 H18 -8.5871 0.1435 0.9509 H 1 noname 0.0580 53 H19 -7.6293 1.3024 -0.1911 H 1 noname 0.0580 54 H20 -6.1694 7.0924 -4.0919 H 1 noname 0.1384 55 H21 -2.7353 6.4832 -3.8525 H 1 noname 0.1320 56 H22 -1.3136 8.4660 -4.4484 H 1 noname 0.0397 57 H23 -1.3913 7.3010 -5.7919 H 1 noname 0.0397 58 H24 -2.4506 8.7314 -5.7919 H 1 noname 0.0397 @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 2 10 8 11 1 11 8 10 1 12 9 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 2 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 1 27 21 25 2 28 22 26 1 29 23 27 1 30 24 28 2 31 25 28 1 32 26 29 1 33 27 29 1 34 28 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 30 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 34 58 1 @SUBSTRUCTURE 1 noname 1