@MOLECULE 50300072 76 82 1 SMALL USER_CHARGES @ATOM 1 O1 5.5011 9.1187 3.0464 O.2 1 noname -0.2522 2 C1 4.4650 9.3019 3.7211 C.2 1 noname 0.0503 3 O2 3.6052 10.2865 3.3839 O.3 1 noname -0.2025 4 N1 4.2077 8.5210 4.7792 N.3 1 noname -0.0285 5 C2 3.4752 10.6815 2.0262 C.3 1 noname 0.0467 6 C3 2.9567 8.7548 5.5803 C.3 1 noname 0.0099 7 C4 5.1745 7.4302 5.1408 C.3 1 noname 0.0099 8 C5 3.0615 8.2750 7.0516 C.3 1 noname -0.0190 9 C6 4.5079 6.2788 5.9354 C.3 1 noname -0.0190 10 C7 3.7108 6.8543 7.1532 C.3 1 noname 0.0498 11 N2 4.5751 6.7806 8.2740 N.3 1 noname 0.0478 12 N3 5.7437 7.3307 8.4371 N.2 1 noname -0.2883 13 C8 4.3067 6.0170 9.3278 C.2 1 noname 0.1133 14 C9 6.3157 6.9272 9.5883 C.2 1 noname 0.0336 15 N4 3.2150 5.2820 9.6123 N.2 1 noname -0.2422 16 C10 5.3957 6.0756 10.1729 C.2 1 noname -0.0161 17 C11 3.1542 4.5607 10.7637 C.2 1 noname 0.0747 18 C12 5.3717 5.3487 11.3696 C.2 1 noname 0.0580 19 N5 4.2500 4.6201 11.5955 N.2 1 noname -0.2577 20 C13 2.0073 3.8024 11.0817 C.2 1 noname -0.0180 21 N6 6.2891 5.4080 12.3710 N.3 1 noname -0.0826 22 C14 2.0556 3.0834 12.3109 C.2 1 noname -0.0118 23 C15 0.8770 3.7647 10.1841 C.2 1 noname -0.0118 24 C16 6.6538 6.6432 12.9935 C.3 1 noname 0.0397 25 C17 6.6822 4.2919 13.1853 C.3 1 noname 0.0397 26 C18 0.9569 2.2891 12.6449 C.2 1 noname -0.0218 27 C19 -0.2414 2.9830 10.5164 C.2 1 noname -0.0218 28 C20 8.2243 6.7455 13.0466 C.3 1 noname 0.0628 29 C21 6.0145 6.3448 14.3708 C.3 1 noname -0.0333 30 C22 8.2564 4.2422 13.2533 C.3 1 noname 0.0628 31 C23 6.0387 4.7899 14.5013 C.3 1 noname -0.0333 32 C24 -0.1786 2.2601 11.7388 C.2 1 noname -0.0033 33 O3 8.8006 5.5443 13.6678 O.3 1 noname -0.3780 34 N7 -1.3186 1.5656 11.9443 N.3 1 noname -0.1234 35 C25 -1.7069 1.3415 13.2666 C.2 1 noname 0.1210 36 O4 -1.0352 1.8826 14.1713 O.2 1 noname -0.2543 37 N8 -2.7954 0.5532 13.6461 N.3 1 noname -0.1180 38 C26 -3.0368 0.4156 14.9759 C.2 1 noname 0.0128 39 C27 -4.1910 -0.3708 15.2657 C.2 1 noname 0.0221 40 C28 -2.2902 0.9544 16.0929 C.2 1 noname -0.0159 41 N9 -4.4885 -0.5439 16.5880 N.2 1 noname -0.2473 42 C29 -2.6090 0.7683 17.4602 C.2 1 noname -0.0194 43 C30 -3.7721 -0.0266 17.6412 C.2 1 noname -0.0041 44 H1 3.4147 9.7954 1.3942 H 1 noname 0.0536 45 H2 2.5696 11.2761 1.9058 H 1 noname 0.0536 46 H3 4.3415 11.2761 1.7362 H 1 noname 0.0536 47 H4 2.8367 9.8375 5.6161 H 1 noname 0.0437 48 H5 2.1931 8.1371 5.1075 H 1 noname 0.0437 49 H6 5.5029 7.0060 4.1919 H 1 noname 0.0437 50 H7 5.8991 7.8935 5.8104 H 1 noname 0.0437 51 H8 3.7462 8.9636 7.5466 H 1 noname 0.0299 52 H9 2.0373 8.1729 7.4104 H 1 noname 0.0299 53 H10 3.7768 5.8248 5.2664 H 1 noname 0.0299 54 H11 5.3187 5.6769 6.3456 H 1 noname 0.0299 55 H12 2.8543 6.2014 7.3212 H 1 noname 0.0528 56 H13 7.2968 7.2218 9.9608 H 1 noname 0.0865 57 H14 2.9137 3.1397 12.9807 H 1 noname 0.0630 58 H15 0.8680 4.3289 9.2515 H 1 noname 0.0630 59 H16 6.2985 7.5406 12.4869 H 1 noname 0.0495 60 H17 6.3473 3.3172 12.8304 H 1 noname 0.0495 61 H18 0.9844 1.7169 13.5721 H 1 noname 0.0639 62 H19 -1.1113 2.9398 9.8610 H 1 noname 0.0639 63 H20 8.5921 6.7431 12.0205 H 1 noname 0.0583 64 H21 8.4812 7.5667 13.7157 H 1 noname 0.0583 65 H22 6.6744 6.7543 15.1356 H 1 noname 0.0284 66 H23 4.9720 6.6597 14.3250 H 1 noname 0.0284 67 H24 8.5325 3.5495 14.0483 H 1 noname 0.0583 68 H25 8.6276 4.0853 12.2405 H 1 noname 0.0583 69 H26 5.0068 4.4392 14.5174 H 1 noname 0.0284 70 H27 6.7145 4.5329 15.3170 H 1 noname 0.0284 71 H28 -1.8510 1.2324 11.1533 H 1 noname 0.1385 72 H29 -3.3938 0.0935 12.9748 H 1 noname 0.1385 73 H30 -4.8240 -0.8240 14.5027 H 1 noname 0.0856 74 H31 -1.4056 1.5564 15.8850 H 1 noname 0.0640 75 H32 -2.0258 1.1887 18.2795 H 1 noname 0.0639 76 H33 -4.1350 -0.2522 18.6440 H 1 noname 0.0839 @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 2 45 38 40 1 46 39 41 1 47 40 42 2 48 41 43 2 49 42 43 1 50 5 44 1 51 5 45 1 52 5 46 1 53 6 47 1 54 6 48 1 55 7 49 1 56 7 50 1 57 8 51 1 58 8 52 1 59 9 53 1 60 9 54 1 61 10 55 1 62 14 56 1 63 22 57 1 64 23 58 1 65 24 59 1 66 25 60 1 67 26 61 1 68 27 62 1 69 28 63 1 70 28 64 1 71 29 65 1 72 29 66 1 73 30 67 1 74 30 68 1 75 31 69 1 76 31 70 1 77 34 71 1 78 37 72 1 79 39 73 1 80 40 74 1 81 42 75 1 82 43 76 1 @SUBSTRUCTURE 1 noname 1