@MOLECULE 50314322 65 71 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5389 -2.0059 4.6023 O.2 1 noname -0.2814 2 C1 0.4081 -2.8147 4.4945 C.2 1 noname 0.1034 3 C2 1.3902 -3.3298 5.4191 C.2 1 noname 0.0282 4 C3 0.9329 -3.5843 3.4065 C.2 1 noname 0.0581 5 C4 1.9761 -4.5210 4.9392 C.2 1 noname 0.0458 6 C5 1.8107 -2.7700 6.6353 C.2 1 noname 0.0207 7 O2 1.4833 -4.7817 3.7040 O.3 1 noname -0.1846 8 C6 1.0031 -2.9480 2.2265 C.2 1 noname 0.0299 9 C7 2.9585 -5.2864 5.6435 C.2 1 noname -0.0014 10 C8 2.8344 -3.4931 7.3502 C.2 1 noname -0.0134 11 C9 1.6591 -3.2843 1.0735 C.2 1 noname -0.0167 12 C10 3.3695 -4.7258 6.8780 C.2 1 noname -0.0026 13 N1 3.4226 -3.0821 8.5035 N.3 1 noname -0.1269 14 C11 1.8094 -2.4531 -0.0482 C.2 1 noname -0.0329 15 C12 2.4311 -4.4280 0.8386 C.2 1 noname -0.0980 16 C13 3.5648 -1.7050 8.7764 C.2 1 noname 0.1208 17 C14 1.3075 -1.1811 -0.4685 C.2 1 noname -0.0059 18 C15 2.7365 -3.1337 -0.8571 C.2 1 noname 0.0771 19 N2 3.0754 -4.3139 -0.3353 N.3 1 noname -0.0242 20 O3 3.2465 -0.9395 7.8408 O.2 1 noname -0.2543 21 N3 4.0098 -1.0722 9.9408 N.3 1 noname -0.1180 22 N4 0.4000 -0.3946 0.2277 N.3 1 noname -0.1224 23 C16 1.8349 -0.6314 -1.6884 C.2 1 noname -0.0619 24 N5 3.1987 -2.5652 -2.0117 N.2 1 noname -0.2862 25 C17 3.9463 -5.2635 -0.9081 C.3 1 noname -0.0597 26 C18 4.0344 0.2936 10.0199 C.2 1 noname 0.0128 27 C19 -0.8370 0.1463 -0.4163 C.3 1 noname 0.0381 28 C20 0.8495 0.1882 1.5196 C.3 1 noname 0.0299 29 C21 2.7886 -1.3399 -2.4502 C.2 1 noname -0.0080 30 C22 4.5531 0.7936 11.2371 C.2 1 noname 0.0221 31 C23 3.6100 1.2637 9.0313 C.2 1 noname -0.0159 32 C24 -1.9632 0.2775 0.6773 C.3 1 noname 0.0631 33 C25 -0.4977 1.6537 -0.7673 C.3 1 noname -0.0324 34 C26 -0.0029 1.4935 1.7787 C.3 1 noname 0.0708 35 N6 4.6304 2.1622 11.4184 N.2 1 noname -0.2473 36 C27 3.6918 2.6669 9.2233 C.2 1 noname -0.0194 37 O4 -1.4192 1.0472 1.8375 O.3 1 noname -0.3751 38 C28 0.1486 2.3957 0.4855 C.3 1 noname -0.0239 39 C29 4.2262 3.0915 10.4723 C.2 1 noname -0.0041 40 H1 1.3733 -1.8401 6.9987 H 1 noname 0.0648 41 H2 0.4410 -2.0145 2.2004 H 1 noname 0.0658 42 H3 3.3635 -6.2260 5.2677 H 1 noname 0.0651 43 H4 4.1121 -5.2534 7.4765 H 1 noname 0.0640 44 H5 3.7489 -3.7886 9.1473 H 1 noname 0.1385 45 H6 2.5195 -5.2985 1.4885 H 1 noname 0.0798 46 H7 4.3185 -1.6104 10.7377 H 1 noname 0.1385 47 H8 1.5042 0.3446 -2.0436 H 1 noname 0.0655 48 H9 4.4528 -5.8159 -0.1167 H 1 noname 0.0436 49 H10 3.3737 -5.9559 -1.5252 H 1 noname 0.0436 50 H11 4.6855 -4.7528 -1.5252 H 1 noname 0.0436 51 H12 -1.1059 -0.5094 -1.2445 H 1 noname 0.0495 52 H13 0.5938 -0.5424 2.2869 H 1 noname 0.0461 53 H14 1.8883 0.4843 1.3734 H 1 noname 0.0461 54 H15 3.2073 -0.9419 -3.3746 H 1 noname 0.0840 55 H16 4.8915 0.1279 12.0311 H 1 noname 0.0856 56 H17 3.2031 0.9155 8.0820 H 1 noname 0.0640 57 H18 -2.7638 0.8881 0.2598 H 1 noname 0.0583 58 H19 -2.1800 -0.7220 1.0541 H 1 noname 0.0583 59 H20 0.2694 1.6242 -1.5411 H 1 noname 0.0284 60 H21 -1.4504 2.1459 -0.9629 H 1 noname 0.0284 61 H22 0.2516 2.0175 2.7000 H 1 noname 0.0616 62 H23 3.3650 3.3733 8.4602 H 1 noname 0.0639 63 H24 1.2170 2.4783 0.2863 H 1 noname 0.0294 64 H25 -0.4442 3.2935 0.6605 H 1 noname 0.0294 65 H26 4.3279 4.1506 10.7092 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 27 33 1 37 28 34 1 38 30 35 1 39 31 36 2 40 32 37 1 41 33 38 1 42 34 37 1 43 34 38 1 44 35 39 2 45 36 39 1 46 6 40 1 47 8 41 1 48 9 42 1 49 12 43 1 50 13 44 1 51 15 45 1 52 21 46 1 53 23 47 1 54 25 48 1 55 25 49 1 56 25 50 1 57 27 51 1 58 28 52 1 59 28 53 1 60 29 54 1 61 30 55 1 62 31 56 1 63 32 57 1 64 32 58 1 65 33 59 1 66 33 60 1 67 34 61 1 68 36 62 1 69 38 63 1 70 38 64 1 71 39 65 1 @SUBSTRUCTURE 1 noname 1