@MOLECULE 102573 86 90 1 SMALL USER_CHARGES @ATOM 1 S1 4.5240 -6.8262 9.0003 S 1 noname -0.0654 2 O1 3.4441 -7.7109 9.7615 O.2 1 noname -0.1944 3 O2 5.9833 -7.2628 9.4561 O.2 1 noname -0.1944 4 N1 4.3593 -7.0576 7.2918 N.3 1 noname 0.0020 5 C1 4.2655 -5.0899 9.3983 C.3 1 noname 0.0602 6 C2 3.0677 -6.5332 6.8512 C.3 1 noname 0.0245 7 C3 2.9849 -5.0054 7.1812 C.3 1 noname -0.0349 8 C4 2.7839 -7.0078 5.3942 C.3 1 noname -0.0349 9 C5 2.2412 -4.1284 6.1243 C.3 1 noname -0.0358 10 C6 3.1579 -5.9334 4.3452 C.3 1 noname -0.0358 11 C7 2.4599 -4.5273 4.6202 C.3 1 noname 0.0143 12 N2 1.2575 -4.4131 3.8277 N.3 1 noname -0.0674 13 C8 1.4260 -4.4706 2.4868 C.2 1 noname 0.0819 14 N3 2.2608 -3.5997 1.8574 N.2 1 noname -0.2407 15 N4 0.9652 -5.5448 1.7782 N.2 1 noname -0.2704 16 C9 2.7054 -3.7685 0.5735 C.2 1 noname 0.0455 17 C10 1.3452 -5.8159 0.5017 C.2 1 noname 0.0076 18 N5 3.5898 -2.8271 0.0203 N.3 1 noname -0.0598 19 C11 2.2457 -4.9308 -0.1281 C.2 1 noname -0.0304 20 C12 4.0751 -2.7481 -1.2418 C.2 1 noname -0.0785 21 C13 4.1410 -1.7672 0.6881 C.2 1 noname -0.1171 22 C14 4.9598 -1.6516 -1.3802 C.2 1 noname -0.0314 23 C15 3.8177 -3.5768 -2.3757 C.2 1 noname -0.0598 24 C16 4.9800 -1.0161 -0.1357 C.2 1 noname -0.0339 25 C17 5.6284 -1.3673 -2.6168 C.2 1 noname -0.0102 26 C18 4.4513 -3.3435 -3.6088 C.2 1 noname -0.0493 27 N6 6.5175 -0.3221 -2.8309 N.3 1 noname -0.1282 28 C19 5.3481 -2.2626 -3.7117 C.2 1 noname -0.0487 29 C20 7.6713 -0.1553 -1.9611 C.3 1 noname 0.0164 30 C21 6.3605 0.5770 -3.9682 C.3 1 noname 0.0164 31 C22 8.9862 0.2131 -2.7162 C.3 1 noname 0.0190 32 C23 7.5952 0.4285 -4.9069 C.3 1 noname 0.0190 33 N7 8.8806 0.0979 -4.2086 N.3 1 noname -0.0637 34 C24 9.9417 -0.3030 -4.9221 C.2 1 noname 0.0499 35 O3 9.8582 -0.4004 -6.1655 O.2 1 noname -0.2901 36 C25 11.1954 -0.6261 -4.2471 C.3 1 noname 0.0791 37 N8 11.5367 -1.9692 -4.5073 N.3 1 noname -0.0319 38 C26 12.6565 -2.4889 -3.9862 C.2 1 noname 0.0506 39 O4 12.9591 -3.6796 -4.2168 O.2 1 noname -0.2525 40 O5 13.4578 -1.7266 -3.2121 O.3 1 noname -0.1967 41 C27 14.6444 -2.2773 -2.6598 C.3 1 noname 0.0710 42 C28 15.3634 -1.2116 -1.8303 C.3 1 noname -0.0357 43 C29 14.2867 -3.4652 -1.7643 C.3 1 noname -0.0357 44 C30 15.5619 -2.7487 -3.7899 C.3 1 noname -0.0357 45 H1 4.9722 -7.4687 6.6022 H 1 noname 0.1442 46 H2 4.2467 -4.9642 10.4809 H 1 noname 0.0440 47 H3 5.0768 -4.4960 8.9775 H 1 noname 0.0440 48 H4 3.3163 -4.7581 8.9775 H 1 noname 0.0440 49 H5 2.2721 -6.9878 7.4416 H 1 noname 0.0478 50 H6 2.3861 -4.9352 8.0892 H 1 noname 0.0283 51 H7 4.0155 -4.6504 7.1791 H 1 noname 0.0283 52 H8 3.4494 -7.8516 5.2119 H 1 noname 0.0283 53 H9 1.7044 -7.1390 5.3196 H 1 noname 0.0283 54 H10 1.1800 -4.2871 6.3160 H 1 noname 0.0283 55 H11 2.6704 -3.1316 6.2262 H 1 noname 0.0283 56 H12 4.2304 -5.7760 4.4598 H 1 noname 0.0283 57 H13 2.7587 -6.2991 3.3992 H 1 noname 0.0283 58 H14 3.1009 -3.7353 4.2331 H 1 noname 0.0469 59 H15 0.3260 -4.2965 4.2002 H 1 noname 0.1315 60 H16 0.9467 -6.7014 0.0065 H 1 noname 0.0841 61 H17 2.5817 -5.1420 -1.1433 H 1 noname 0.0675 62 H18 3.9388 -1.5500 1.7369 H 1 noname 0.0796 63 H19 3.1188 -4.4096 -2.2979 H 1 noname 0.0642 64 H20 5.5358 -0.1189 0.1366 H 1 noname 0.0643 65 H21 4.2518 -3.9865 -4.4661 H 1 noname 0.0623 66 H22 5.8421 -2.1138 -4.6719 H 1 noname 0.0639 67 H23 7.4148 0.6950 -1.3292 H 1 noname 0.0448 68 H24 7.8211 -1.1392 -1.5165 H 1 noname 0.0448 69 H25 5.4828 0.2209 -4.5076 H 1 noname 0.0448 70 H26 6.3730 1.5845 -3.5524 H 1 noname 0.0448 71 H27 9.1687 1.2707 -2.5255 H 1 noname 0.0449 72 H28 9.7299 -0.5292 -2.4263 H 1 noname 0.0449 73 H29 7.3942 -0.4320 -5.5450 H 1 noname 0.0449 74 H30 7.7627 1.4095 -5.3516 H 1 noname 0.0449 75 H31 11.9771 -0.0200 -4.7049 H 1 noname 0.0530 76 H32 11.0136 -0.5614 -3.1743 H 1 noname 0.0530 77 H33 10.9654 -2.5734 -5.0806 H 1 noname 0.1340 78 H34 15.2225 -1.4204 -0.7698 H 1 noname 0.0259 79 H35 16.4277 -1.2252 -2.0650 H 1 noname 0.0259 80 H36 14.9521 -0.2298 -2.0650 H 1 noname 0.0259 81 H37 14.3752 -3.1713 -0.7184 H 1 noname 0.0259 82 H38 13.2628 -3.7786 -1.9683 H 1 noname 0.0259 83 H39 14.9671 -4.2919 -1.9683 H 1 noname 0.0259 84 H40 15.5802 -3.8383 -3.8125 H 1 noname 0.0259 85 H41 15.1885 -2.3718 -4.7421 H 1 noname 0.0259 86 H42 16.5704 -2.3718 -3.6202 H 1 noname 0.0259 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 11 9 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 27 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 1 43 38 39 2 44 38 40 1 45 40 41 1 46 41 42 1 47 41 43 1 48 41 44 1 49 4 45 1 50 5 46 1 51 5 47 1 52 5 48 1 53 6 49 1 54 7 50 1 55 7 51 1 56 8 52 1 57 8 53 1 58 9 54 1 59 9 55 1 60 10 56 1 61 10 57 1 62 11 58 1 63 12 59 1 64 17 60 1 65 19 61 1 66 21 62 1 67 23 63 1 68 24 64 1 69 26 65 1 70 28 66 1 71 29 67 1 72 29 68 1 73 30 69 1 74 30 70 1 75 31 71 1 76 31 72 1 77 32 73 1 78 32 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 42 78 1 83 42 79 1 84 42 80 1 85 43 81 1 86 43 82 1 87 43 83 1 88 44 84 1 89 44 85 1 90 44 86 1 @SUBSTRUCTURE 1 noname 1