@MOLECULE 102564 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7805 -0.7304 13.6293 S 1 noname 0.0445 2 O1 -3.3637 -2.2052 13.7433 O.2 1 noname -0.1921 3 O2 -1.5720 -0.5581 14.6482 O.2 1 noname -0.1921 4 C1 -2.1959 -0.4444 11.9511 C.3 1 noname 0.0704 5 C2 -4.0731 0.4582 14.0252 C.3 1 noname 0.0462 6 C3 -1.9086 1.0795 11.7519 C.3 1 noname -0.0207 7 C4 -1.0759 -1.4789 11.6061 C.3 1 noname -0.0207 8 C5 -0.4646 1.3976 11.2610 C.3 1 noname 0.0046 9 C6 0.0067 -0.9712 10.5998 C.3 1 noname 0.0046 10 N1 -0.0705 0.4361 10.2379 N.3 1 noname -0.1299 11 C7 0.1443 0.8215 8.9244 C.2 1 noname -0.0103 12 C8 1.3145 0.5137 8.1527 C.2 1 noname -0.0315 13 C9 -0.8786 1.5807 8.2554 C.2 1 noname -0.0489 14 C10 1.4722 0.9411 6.8143 C.2 1 noname -0.0785 15 C11 2.4790 -0.1937 8.4638 C.2 1 noname -0.0340 16 C12 -0.7476 2.0337 6.9253 C.2 1 noname -0.0494 17 N2 2.6509 0.5092 6.2998 N.3 1 noname -0.0599 18 C13 0.4241 1.7146 6.2170 C.2 1 noname -0.0600 19 C14 3.2633 -0.1746 7.3100 C.2 1 noname -0.1172 20 C15 3.1695 0.6736 5.0014 C.2 1 noname 0.0455 21 N3 4.3483 0.0650 4.6369 N.2 1 noname -0.2407 22 C16 2.5097 1.4508 4.0013 C.2 1 noname -0.0304 23 C17 4.8723 0.2098 3.3734 C.2 1 noname 0.0819 24 C18 3.0632 1.6008 2.7185 C.2 1 noname 0.0076 25 N4 4.2457 0.9738 2.4499 N.2 1 noname -0.2705 26 N5 6.1098 -0.2083 3.1387 N.3 1 noname -0.0674 27 C19 7.1780 0.6878 3.3495 C.3 1 noname 0.0143 28 C20 7.1567 1.3382 4.7894 C.3 1 noname -0.0358 29 C21 8.4259 -0.1332 2.9323 C.3 1 noname -0.0358 30 C22 8.5645 1.4894 5.4136 C.3 1 noname -0.0358 31 C23 9.1311 -0.7528 4.1758 C.3 1 noname -0.0358 32 C24 9.4453 0.2116 5.3654 C.3 1 noname 0.0141 33 N6 10.8058 0.5798 5.3252 N.3 1 noname -0.0793 34 C25 11.6371 0.1800 6.2972 C.2 1 noname 0.0365 35 O3 12.8432 0.5065 6.2616 O.2 1 noname -0.2978 36 C26 11.1341 -0.6368 7.3978 C.3 1 noname 0.0095 37 H1 -2.8293 -0.6010 11.0780 H 1 noname 0.0500 38 H2 -4.1676 0.5451 15.1076 H 1 noname 0.0426 39 H3 -3.8147 1.4297 13.6038 H 1 noname 0.0426 40 H4 -5.0196 0.1194 13.6038 H 1 noname 0.0426 41 H5 -2.5711 1.4046 10.9498 H 1 noname 0.0295 42 H6 -1.9894 1.5292 12.7416 H 1 noname 0.0295 43 H7 -0.5451 -1.6583 12.5411 H 1 noname 0.0295 44 H8 -1.5825 -2.3010 11.1006 H 1 noname 0.0295 45 H9 -0.4874 2.3653 10.7599 H 1 noname 0.0435 46 H10 0.2165 1.2322 12.0958 H 1 noname 0.0435 47 H11 0.9699 -1.0603 11.1022 H 1 noname 0.0435 48 H12 -0.1678 -1.4939 9.6594 H 1 noname 0.0435 49 H13 -1.8003 1.8253 8.7833 H 1 noname 0.0639 50 H14 2.7258 -0.6655 9.4149 H 1 noname 0.0643 51 H15 -1.5369 2.6192 6.4538 H 1 noname 0.0623 52 H16 0.5213 2.0714 5.1917 H 1 noname 0.0642 53 H17 4.2433 -0.6410 7.2093 H 1 noname 0.0796 54 H18 1.5615 1.9410 4.2221 H 1 noname 0.0675 55 H19 2.5819 2.1956 1.9423 H 1 noname 0.0841 56 H20 6.2321 -1.1577 2.8168 H 1 noname 0.1315 57 H21 7.0501 1.5491 2.6938 H 1 noname 0.0469 58 H22 6.7830 2.3541 4.6616 H 1 noname 0.0283 59 H23 6.6245 0.6388 5.4341 H 1 noname 0.0283 60 H24 8.0583 -0.9685 2.3363 H 1 noname 0.0283 61 H25 9.1297 0.5774 2.4990 H 1 noname 0.0283 62 H26 9.0797 2.2250 4.7960 H 1 noname 0.0283 63 H27 8.3942 1.6893 6.4715 H 1 noname 0.0283 64 H28 8.4199 -1.4765 4.5741 H 1 noname 0.0283 65 H29 10.1034 -1.0868 3.8135 H 1 noname 0.0283 66 H30 9.3140 -0.3291 6.3027 H 1 noname 0.0469 67 H31 11.1941 1.1434 4.5825 H 1 noname 0.1312 68 H32 11.2479 -1.6919 7.1488 H 1 noname 0.0324 69 H33 11.6989 -0.4142 8.3031 H 1 noname 0.0324 70 H34 10.0800 -0.4142 7.5633 H 1 noname 0.0324 @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 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 16 18 1 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 27 26 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 32 30 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 13 49 1 54 15 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 22 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1