@MOLECULE 174452 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 3.9935 4.9487 1.1347 O.2 1 noname -0.2948 2 C1 4.6357 3.8854 0.9953 C.2 1 noname 0.0161 3 N1 4.4849 3.1523 -0.1162 N.3 1 noname -0.0663 4 C2 5.5062 3.4633 1.9934 C.2 1 noname -0.0025 5 C3 4.1640 3.7807 -1.3370 C.3 1 noname 0.0198 6 C4 4.6472 1.7526 -0.0650 C.3 1 noname -0.0048 7 C5 6.2488 2.2543 1.8562 C.2 1 noname 0.0088 8 C6 5.6831 4.2296 3.1884 C.2 1 noname -0.0085 9 C7 5.4526 4.1602 -2.0694 C.3 1 noname -0.0467 10 C8 3.3475 2.8214 -2.2052 C.3 1 noname -0.0467 11 C9 3.3438 5.0424 -1.0610 C.3 1 noname -0.0467 12 C10 7.1517 1.8237 2.8986 C.2 1 noname -0.0143 13 C11 6.5700 3.8477 4.2431 C.2 1 noname -0.0376 14 C12 7.8344 0.5809 2.7264 C.2 1 noname 0.0304 15 C13 7.3082 2.6399 4.0856 C.2 1 noname -0.0172 16 N2 8.1179 0.1138 1.4568 N.2 1 noname -0.2025 17 C14 8.1852 -0.2383 3.8507 C.2 1 noname -0.0085 18 C15 8.7031 -1.0849 1.1947 C.2 1 noname 0.0516 19 C16 8.8107 -1.4642 3.6371 C.2 1 noname -0.0132 20 N3 8.8967 -1.5403 -0.0821 N.2 1 noname -0.2299 21 C17 9.0762 -1.8849 2.3077 C.2 1 noname -0.0101 22 C18 9.4747 -2.7565 -0.3411 C.2 1 noname 0.0954 23 C19 9.6769 -3.1151 1.9978 C.2 1 noname 0.0568 24 N4 9.8527 -3.4871 0.7222 N.2 1 noname -0.2366 25 N5 9.6915 -3.3552 -1.5548 N.3 1 noname -0.0528 26 N6 9.9939 -4.0417 2.8754 N.3 1 noname -0.0852 27 C20 8.6352 -3.3520 -2.5516 C.3 1 noname 0.0380 28 C21 10.9080 -4.1434 -1.7560 C.3 1 noname 0.0299 29 C22 11.2910 -4.0542 3.4802 C.3 1 noname 0.0365 30 C23 9.0416 -5.0960 2.9839 C.3 1 noname 0.0284 31 C24 8.4222 -4.7627 -3.1929 C.3 1 noname 0.0625 32 C25 8.9153 -2.3633 -3.6951 C.3 1 noname -0.0468 33 C26 10.5480 -5.6145 -2.1219 C.3 1 noname 0.0600 34 C27 11.7959 -5.5189 3.7436 C.3 1 noname 0.0625 35 C28 11.2448 -3.2852 4.8021 C.3 1 noname -0.0469 36 C29 9.7582 -6.4046 2.5074 C.3 1 noname 0.0599 37 O2 9.1700 -5.8435 -2.5549 O.3 1 noname -0.3783 38 O3 11.1576 -6.5706 2.9380 O.3 1 noname -0.3783 39 H1 4.6847 1.4290 0.9751 H 1 noname 0.0399 40 H2 3.8070 1.2710 -0.5653 H 1 noname 0.0399 41 H3 5.5752 1.4759 -0.5653 H 1 noname 0.0399 42 H4 6.1259 1.6579 0.9522 H 1 noname 0.0637 43 H5 5.1130 5.1517 3.3011 H 1 noname 0.0630 44 H6 6.2305 4.3893 -1.3411 H 1 noname 0.0249 45 H7 5.7740 3.3271 -2.6945 H 1 noname 0.0249 46 H8 5.2712 5.0345 -2.6945 H 1 noname 0.0249 47 H9 2.7756 2.1495 -1.5652 H 1 noname 0.0249 48 H10 2.6648 3.3924 -2.8345 H 1 noname 0.0249 49 H11 4.0203 2.2387 -2.8345 H 1 noname 0.0249 50 H12 3.2501 5.1866 0.0154 H 1 noname 0.0249 51 H13 3.8447 5.9048 -1.5008 H 1 noname 0.0249 52 H14 2.3523 4.9347 -1.5008 H 1 noname 0.0249 53 H15 6.6799 4.4583 5.1393 H 1 noname 0.0623 54 H16 7.9955 2.3392 4.8764 H 1 noname 0.0629 55 H17 7.9751 0.0729 4.8740 H 1 noname 0.0645 56 H18 9.0867 -2.0813 4.4921 H 1 noname 0.0632 57 H19 7.7828 -3.0295 -1.9537 H 1 noname 0.0493 58 H20 11.4025 -3.6993 -2.6199 H 1 noname 0.0459 59 H21 11.4092 -4.1564 -0.7882 H 1 noname 0.0459 60 H22 11.9170 -3.5440 2.7481 H 1 noname 0.0492 61 H23 8.8172 -5.1846 4.0469 H 1 noname 0.0459 62 H24 8.2478 -4.8523 2.2778 H 1 noname 0.0459 63 H25 7.3771 -5.0290 -3.0352 H 1 noname 0.0582 64 H26 8.8263 -4.7164 -4.2042 H 1 noname 0.0582 65 H27 9.1387 -2.9166 -4.6073 H 1 noname 0.0247 66 H28 8.0384 -1.7361 -3.8561 H 1 noname 0.0247 67 H29 9.7673 -1.7361 -3.4326 H 1 noname 0.0247 68 H30 11.1477 -5.8754 -2.9938 H 1 noname 0.0580 69 H31 10.6387 -6.1958 -1.2043 H 1 noname 0.0580 70 H32 12.8419 -5.5498 3.4384 H 1 noname 0.0582 71 H33 11.5198 -5.7663 4.7687 H 1 noname 0.0582 72 H34 11.2158 -3.9910 5.6322 H 1 noname 0.0247 73 H35 12.1323 -2.6583 4.8890 H 1 noname 0.0247 74 H36 10.3534 -2.6583 4.8268 H 1 noname 0.0247 75 H37 9.2345 -7.2354 2.9804 H 1 noname 0.0580 76 H38 9.8198 -6.3470 1.4207 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 7 12 1 12 8 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 6 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 10 49 1 54 11 50 1 55 11 51 1 56 11 52 1 57 13 53 1 58 15 54 1 59 17 55 1 60 19 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 78 35 74 1 79 36 75 1 80 36 76 1 @SUBSTRUCTURE 1 noname 1