@MOLECULE 102577 84 88 1 SMALL USER_CHARGES @ATOM 1 S1 4.4864 -7.7382 8.8168 S 1 noname -0.0608 2 O1 5.8124 -7.1619 9.4783 O.2 1 noname -0.1931 3 O2 3.2636 -7.5283 9.8112 O.2 1 noname -0.1931 4 N1 4.1725 -6.9041 7.3317 N.3 1 noname 0.0122 5 C1 4.6957 -9.4951 8.4856 C.3 1 noname 0.0604 6 C2 5.2320 -7.2052 6.3703 C.3 1 noname 0.0276 7 C3 2.8857 -7.3392 6.7909 C.3 1 noname 0.0292 8 C4 5.2723 -8.7471 6.1043 C.3 1 noname -0.0347 9 C5 5.1252 -6.2320 5.1578 C.3 1 noname -0.0347 10 C6 1.7769 -7.0241 7.7970 C.3 1 noname 0.0118 11 C7 5.6012 -9.1680 4.6366 C.3 1 noname -0.0358 12 C8 4.3731 -6.8656 3.9631 C.3 1 noname -0.0358 13 N2 0.4902 -7.4591 7.2563 N.3 1 noname -0.3080 14 C9 4.9951 -8.2601 3.5064 C.3 1 noname 0.0143 15 C10 -0.5693 -7.1580 8.2177 C.3 1 noname -0.0136 16 C11 0.5279 -8.8994 7.0078 C.3 1 noname -0.0136 17 N3 5.9041 -8.0539 2.4028 N.3 1 noname -0.0674 18 C12 5.3630 -7.5219 1.2831 C.2 1 noname 0.0819 19 N4 4.3098 -8.1271 0.6700 N.2 1 noname -0.2407 20 N5 5.6926 -6.2545 0.8916 N.2 1 noname -0.2704 21 C13 3.5313 -7.5182 -0.2776 C.2 1 noname 0.0455 22 C14 4.9869 -5.5512 -0.0330 C.2 1 noname 0.0076 23 N6 2.4466 -8.2177 -0.8328 N.3 1 noname -0.0598 24 C15 3.8696 -6.1711 -0.6318 C.2 1 noname -0.0304 25 C16 1.6140 -7.8487 -1.8354 C.2 1 noname -0.0785 26 C17 2.0202 -9.4592 -0.4455 C.2 1 noname -0.1171 27 C18 0.6346 -8.8420 -2.0767 C.2 1 noname -0.0314 28 C19 1.6059 -6.6619 -2.6294 C.2 1 noname -0.0598 29 C20 0.9176 -9.8828 -1.1880 C.2 1 noname -0.0339 30 C21 -0.3835 -8.6779 -3.0735 C.2 1 noname -0.0102 31 C22 0.6267 -6.4506 -3.6158 C.2 1 noname -0.0493 32 N7 -1.3843 -9.5962 -3.3627 N.3 1 noname -0.1282 33 C23 -0.3526 -7.4425 -3.8164 C.2 1 noname -0.0487 34 C24 -2.2493 -10.0911 -2.3031 C.3 1 noname 0.0164 35 C25 -1.6400 -10.0223 -4.7336 C.3 1 noname 0.0164 36 C26 -3.7528 -10.1934 -2.7084 C.3 1 noname 0.0190 37 C27 -3.0746 -9.5745 -5.1451 C.3 1 noname 0.0190 38 N8 -4.0710 -9.5468 -4.0246 N.3 1 noname -0.0639 39 C28 -5.2531 -8.9406 -4.1999 C.2 1 noname 0.0496 40 O3 -5.5224 -8.4007 -5.2946 O.2 1 noname -0.2904 41 C29 -6.2266 -8.9108 -3.1122 C.3 1 noname 0.1089 42 C30 -6.5000 -7.6178 -2.7829 C.1 1 noname 0.0671 43 N9 -6.7305 -6.5279 -2.5054 N.1 1 noname -0.1931 44 H1 4.7603 -10.0374 9.4289 H 1 noname 0.0440 45 H2 3.8430 -9.8611 7.9137 H 1 noname 0.0440 46 H3 5.6105 -9.6505 7.9137 H 1 noname 0.0440 47 H4 6.2002 -6.9751 6.8150 H 1 noname 0.0481 48 H5 2.7099 -6.7279 5.9058 H 1 noname 0.0458 49 H6 2.9492 -8.4236 6.7006 H 1 noname 0.0458 50 H7 6.0984 -9.1254 6.7065 H 1 noname 0.0283 51 H8 4.2578 -9.1012 6.2871 H 1 noname 0.0283 52 H9 4.5118 -5.3946 5.4904 H 1 noname 0.0283 53 H10 6.1448 -6.0579 4.8141 H 1 noname 0.0283 54 H11 1.9527 -7.6354 8.6822 H 1 noname 0.0444 55 H12 1.7134 -5.9397 7.8874 H 1 noname 0.0444 56 H13 6.6824 -9.0646 4.5445 H 1 noname 0.0283 57 H14 5.1341 -10.1444 4.5072 H 1 noname 0.0283 58 H15 3.3694 -7.0782 4.3310 H 1 noname 0.0283 59 H16 4.5138 -6.1750 3.1316 H 1 noname 0.0283 60 H17 4.2032 -8.8744 3.0779 H 1 noname 0.0469 61 H18 -0.1826 -7.2679 9.2308 H 1 noname 0.0394 62 H19 -0.9144 -6.1348 8.0695 H 1 noname 0.0394 63 H20 -1.4009 -7.8469 8.0695 H 1 noname 0.0394 64 H21 0.5418 -9.4319 7.9588 H 1 noname 0.0394 65 H22 -0.3547 -9.1933 6.4397 H 1 noname 0.0394 66 H23 1.4246 -9.1467 6.4397 H 1 noname 0.0394 67 H24 6.8895 -8.2753 2.4137 H 1 noname 0.1315 68 H25 5.3020 -4.5380 -0.2824 H 1 noname 0.0841 69 H26 3.2758 -5.6167 -1.3584 H 1 noname 0.0675 70 H27 2.4957 -10.0343 0.3490 H 1 noname 0.0796 71 H28 2.3676 -5.8970 -2.4785 H 1 noname 0.0642 72 H29 0.3873 -10.8304 -1.0935 H 1 noname 0.0643 73 H30 0.6267 -5.5379 -4.2118 H 1 noname 0.0623 74 H31 -1.1129 -7.2473 -4.5728 H 1 noname 0.0639 75 H32 -1.8973 -11.1057 -2.1163 H 1 noname 0.0448 76 H33 -2.1785 -9.3367 -1.5196 H 1 noname 0.0448 77 H34 -0.9268 -9.4760 -5.3508 H 1 noname 0.0448 78 H35 -1.6204 -11.1120 -4.7130 H 1 noname 0.0448 79 H36 -3.9643 -11.2527 -2.8542 H 1 noname 0.0449 80 H37 -4.3139 -9.6224 -1.9687 H 1 noname 0.0449 81 H38 -2.9911 -8.5377 -5.4709 H 1 noname 0.0449 82 H39 -3.4479 -10.3335 -5.8326 H 1 noname 0.0449 83 H40 -7.1637 -9.3212 -3.4885 H 1 noname 0.0520 84 H41 -5.7573 -9.3445 -2.2291 H 1 noname 0.0520 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 14 11 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 1 24 21 24 2 25 22 24 1 26 23 25 1 27 23 26 1 28 25 27 2 29 25 28 1 30 26 29 2 31 27 30 1 32 27 29 1 33 28 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 1 38 32 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 38 39 1 44 39 40 2 45 39 41 1 46 41 42 1 47 42 43 3 48 5 44 1 49 5 45 1 50 5 46 1 51 6 47 1 52 7 48 1 53 7 49 1 54 8 50 1 55 8 51 1 56 9 52 1 57 9 53 1 58 10 54 1 59 10 55 1 60 11 56 1 61 11 57 1 62 12 58 1 63 12 59 1 64 14 60 1 65 15 61 1 66 15 62 1 67 15 63 1 68 16 64 1 69 16 65 1 70 16 66 1 71 17 67 1 72 22 68 1 73 24 69 1 74 26 70 1 75 28 71 1 76 29 72 1 77 31 73 1 78 33 74 1 79 34 75 1 80 34 76 1 81 35 77 1 82 35 78 1 83 36 79 1 84 36 80 1 85 37 81 1 86 37 82 1 87 41 83 1 88 41 84 1 @SUBSTRUCTURE 1 noname 1