@MOLECULE 100448 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2934 1.8333 1.0277 O.2 1 noname -0.2937 2 C1 -2.1603 2.6756 1.3462 C.2 1 noname 0.0884 3 C2 -3.5059 2.4135 1.1688 C.2 1 noname 0.0221 4 C3 -1.8011 3.8973 1.8866 C.2 1 noname 0.0763 5 C4 -4.4940 3.3387 1.6492 C.2 1 noname 0.0532 6 C5 -3.8460 1.2229 0.4859 C.2 1 noname -0.0001 7 C6 -2.7792 4.8629 2.3293 C.2 1 noname 0.0668 8 C7 -0.3317 3.9857 1.8448 C.3 1 noname 0.0328 9 N1 -5.7915 2.9676 1.3250 N.2 1 noname -0.2373 10 N2 -4.1504 4.4844 2.3884 N.3 1 noname 0.0974 11 C8 -5.2042 0.9313 0.2201 C.2 1 noname -0.0210 12 C9 -2.2125 6.1624 2.6393 C.2 1 noname 0.1150 13 N3 0.1502 4.4614 3.1280 N.3 1 noname -0.0737 14 C10 -6.1907 1.8467 0.6494 C.2 1 noname 0.0129 15 C11 -5.1548 5.1320 3.2054 C.2 1 noname -0.0408 16 O2 -2.3584 6.9320 3.7437 O.3 1 noname -0.3329 17 N4 -1.2911 6.7863 1.8719 N.2 1 noname -0.1918 18 C12 1.5829 4.6497 2.9751 C.2 1 noname 0.0142 19 C13 -4.7942 5.8090 4.4301 C.2 1 noname -0.0463 20 C14 -6.5880 5.0479 2.9560 C.2 1 noname -0.0463 21 C15 -1.5475 8.0083 3.6686 C.2 1 noname 0.0687 22 C16 -0.8596 7.9058 2.4697 C.2 1 noname 0.0568 23 O3 2.2310 4.2137 1.9992 O.2 1 noname -0.2949 24 C17 2.1944 5.3996 4.0748 C.2 1 noname -0.0132 25 C18 -5.7400 6.3781 5.3397 C.2 1 noname -0.0586 26 C19 -7.5858 5.5555 3.8439 C.2 1 noname -0.0586 27 C20 3.5972 5.3003 4.1246 C.2 1 noname 0.0346 28 C21 1.4719 6.1770 5.0503 C.2 1 noname -0.0018 29 C22 -7.1237 6.2183 5.0213 C.2 1 noname -0.0599 30 N5 4.2418 5.9867 5.0991 N.2 1 noname -0.2524 31 C23 2.1511 6.8728 6.0615 C.2 1 noname -0.0195 32 C24 3.5839 6.7653 6.0378 C.2 1 noname 0.0394 33 N6 4.3769 7.5235 6.8617 N.3 1 noname -0.0968 34 C25 4.7686 7.0916 8.1870 C.3 1 noname 0.0048 35 C26 5.0217 8.6692 6.2919 C.3 1 noname 0.0048 36 C27 6.2816 7.2471 8.5908 C.3 1 noname -0.0349 37 C28 6.5777 8.5490 6.2321 C.3 1 noname -0.0349 38 C29 7.2068 7.7367 7.4036 C.3 1 noname -0.0156 39 C30 8.4024 8.5040 7.9718 C.3 1 noname 0.0461 40 O4 9.1460 7.6526 8.8313 O.3 1 noname -0.3959 41 H1 -3.0649 0.5333 0.1660 H 1 noname 0.0631 42 H2 0.0477 2.9708 1.7260 H 1 noname 0.0485 43 H3 -0.0769 4.7519 1.1125 H 1 noname 0.0485 44 H4 -5.4852 0.0187 -0.3055 H 1 noname 0.0639 45 H5 -0.3997 4.6277 3.9587 H 1 noname 0.1317 46 H6 -7.2526 1.6893 0.4606 H 1 noname 0.0839 47 H7 -3.7380 5.8962 4.6850 H 1 noname 0.0629 48 H8 -6.9385 4.5714 2.0405 H 1 noname 0.0629 49 H9 -1.4654 8.7950 4.4185 H 1 noname 0.0918 50 H10 -0.1099 8.5869 2.0671 H 1 noname 0.0861 51 H11 -5.4204 6.9101 6.2357 H 1 noname 0.0622 52 H12 -8.6492 5.4426 3.6329 H 1 noname 0.0622 53 H13 4.1748 4.7018 3.4202 H 1 noname 0.0848 54 H14 0.3841 6.2402 5.0225 H 1 noname 0.0632 55 H15 -7.8643 6.6223 5.7116 H 1 noname 0.0622 56 H16 1.6076 7.4521 6.8079 H 1 noname 0.0656 57 H17 4.2002 7.7517 8.8422 H 1 noname 0.0435 58 H18 4.5565 6.0225 8.1733 H 1 noname 0.0435 59 H19 4.6560 8.6989 5.2656 H 1 noname 0.0435 60 H20 4.7822 9.4803 6.9795 H 1 noname 0.0435 61 H21 6.3088 8.0391 9.3392 H 1 noname 0.0283 62 H22 6.6250 6.2445 8.8455 H 1 noname 0.0283 63 H23 6.7960 7.9796 5.3286 H 1 noname 0.0283 64 H24 6.9573 9.5649 6.3412 H 1 noname 0.0283 65 H25 7.5107 6.8140 6.9092 H 1 noname 0.0327 66 H26 9.0736 8.7424 7.1468 H 1 noname 0.0566 67 H27 8.0200 9.3000 8.6107 H 1 noname 0.0566 68 H28 8.9532 7.8734 9.7454 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 7 10 1 13 8 13 1 14 9 14 2 15 10 15 1 16 11 14 1 17 12 16 1 18 12 17 2 19 13 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 26 2 28 21 22 2 29 24 27 2 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 38 39 1 45 39 40 1 46 6 41 1 47 8 42 1 48 8 43 1 49 11 44 1 50 13 45 1 51 14 46 1 52 19 47 1 53 20 48 1 54 21 49 1 55 22 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 40 68 1 @SUBSTRUCTURE 1 noname 1