@MOLECULE 50300082 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.4054 9.0367 3.6499 O.2 1 noname -0.2522 2 C1 4.4795 9.3243 2.8610 C.2 1 noname 0.0503 3 O2 3.8189 10.4942 2.9931 O.3 1 noname -0.2025 4 N1 4.1425 8.4713 1.8840 N.3 1 noname -0.0285 5 C2 4.4860 11.6302 3.5232 C.3 1 noname 0.0467 6 C3 3.0363 8.8097 0.9377 C.3 1 noname 0.0099 7 C4 4.8691 7.1765 1.7330 C.3 1 noname 0.0099 8 C5 2.3173 7.5859 0.3098 C.3 1 noname -0.0190 9 C6 4.8519 6.6012 0.2961 C.3 1 noname -0.0190 10 C7 3.3750 6.5571 -0.2078 C.3 1 noname 0.0498 11 N2 2.9560 5.2437 0.0209 N.3 1 noname 0.0478 12 N3 2.8999 4.6157 1.1653 N.2 1 noname -0.2883 13 C8 2.6282 4.4180 -0.9709 C.2 1 noname 0.1133 14 C9 2.5608 3.3184 0.9984 C.2 1 noname 0.0336 15 N4 2.5216 4.6387 -2.3122 N.2 1 noname -0.2422 16 C10 2.3845 3.1814 -0.3728 C.2 1 noname -0.0161 17 C11 2.1611 3.6258 -3.1454 C.2 1 noname 0.0747 18 C12 2.0070 2.1297 -1.2321 C.2 1 noname 0.0580 19 N5 1.9192 2.4049 -2.5742 N.2 1 noname -0.2577 20 C13 2.0434 3.8214 -4.5165 C.2 1 noname -0.0184 21 N6 1.5948 0.8899 -0.8065 N.3 1 noname -0.0826 22 C14 1.6729 2.7647 -5.3400 C.2 1 noname -0.0118 23 C15 2.2962 5.0737 -5.0641 C.2 1 noname -0.0118 24 C16 0.4950 0.7197 0.0997 C.3 1 noname 0.0397 25 C17 1.8722 -0.3401 -1.4934 C.3 1 noname 0.0397 26 C18 1.5551 2.9603 -6.7111 C.2 1 noname -0.0222 27 C19 2.1784 5.2693 -6.4353 C.2 1 noname -0.0222 28 C20 0.9073 -0.2873 1.2401 C.3 1 noname 0.0628 29 C21 -0.4827 0.1021 -0.9304 C.3 1 noname -0.0333 30 C22 2.3663 -1.4214 -0.4557 C.3 1 noname 0.0628 31 C23 0.4281 -0.6075 -1.9801 C.3 1 noname -0.0333 32 C24 1.8079 4.2126 -7.2588 C.2 1 noname -0.0033 33 O3 1.4234 -1.5384 0.6672 O.3 1 noname -0.3780 34 N7 1.6945 4.4011 -8.5806 N.3 1 noname -0.1343 35 C25 1.9358 3.3890 -9.4249 C.2 1 noname 0.0382 36 O4 1.8300 3.5649 -10.6579 O.2 1 noname -0.2747 37 N8 2.2907 2.1883 -8.9474 N.3 1 noname -0.0587 38 C26 2.5446 1.1233 -9.8358 C.3 1 noname 0.0011 39 C27 2.9276 -0.1254 -9.0389 C.3 1 noname -0.0521 40 H1 4.4624 11.5901 4.6122 H 1 noname 0.0536 41 H2 5.5212 11.6357 3.1821 H 1 noname 0.0536 42 H3 3.9863 12.5369 3.1821 H 1 noname 0.0536 43 H4 2.2929 9.3222 1.5483 H 1 noname 0.0437 44 H5 3.5224 9.3350 0.1156 H 1 noname 0.0437 45 H6 5.9097 7.4082 1.9601 H 1 noname 0.0437 46 H7 4.3198 6.4698 2.3550 H 1 noname 0.0437 47 H8 1.7714 7.0980 1.1173 H 1 noname 0.0299 48 H9 1.7818 7.9551 -0.5649 H 1 noname 0.0299 49 H10 5.3843 7.3130 -0.3346 H 1 noname 0.0299 50 H11 5.1974 5.5698 0.3657 H 1 noname 0.0299 51 H12 3.3748 6.7630 -1.2782 H 1 noname 0.0528 52 H13 2.4552 2.5656 1.7797 H 1 noname 0.0865 53 H14 1.4746 1.7826 -4.9106 H 1 noname 0.0630 54 H15 2.5867 5.9024 -4.4184 H 1 noname 0.0630 55 H16 0.1606 1.6299 0.5975 H 1 noname 0.0495 56 H17 2.6380 -0.2660 -2.2656 H 1 noname 0.0495 57 H18 1.2646 2.1316 -7.3569 H 1 noname 0.0639 58 H19 2.3767 6.2513 -6.8647 H 1 noname 0.0639 59 H20 1.7475 0.1487 1.7805 H 1 noname 0.0583 60 H21 0.0017 -0.5699 1.7770 H 1 noname 0.0583 61 H22 -1.0604 -0.6662 -0.4164 H 1 noname 0.0284 62 H23 -0.9936 0.9233 -1.4329 H 1 noname 0.0284 63 H24 2.3427 -2.3919 -0.9513 H 1 noname 0.0583 64 H25 3.2938 -1.0576 -0.0136 H 1 noname 0.0583 65 H26 0.3011 -0.0960 -2.9342 H 1 noname 0.0284 66 H27 0.2488 -1.6803 -1.9087 H 1 noname 0.0284 67 H28 1.4270 5.3062 -8.9405 H 1 noname 0.1384 68 H29 2.3647 2.0887 -7.9451 H 1 noname 0.1323 69 H30 1.5945 0.9303 -10.3340 H 1 noname 0.0430 70 H31 3.4121 1.4339 -10.4182 H 1 noname 0.0430 71 H32 2.8616 0.0898 -7.9724 H 1 noname 0.0243 72 H33 2.2461 -0.9387 -9.2883 H 1 noname 0.0243 73 H34 3.9478 -0.4169 -9.2883 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 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 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 2 35 27 32 1 36 28 33 1 37 29 31 1 38 30 33 1 39 32 34 1 40 34 35 1 41 35 36 2 42 35 37 1 43 37 38 1 44 38 39 1 45 5 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 10 51 1 57 14 52 1 58 22 53 1 59 23 54 1 60 24 55 1 61 25 56 1 62 26 57 1 63 27 58 1 64 28 59 1 65 28 60 1 66 29 61 1 67 29 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 34 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1