@MOLECULE 174444 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 3.9935 4.9487 1.1347 O.2 1 noname -0.2950 2 C1 4.6357 3.8854 0.9953 C.2 1 noname 0.0155 3 N1 4.4849 3.1523 -0.1162 N.3 1 noname -0.0683 4 C2 5.5062 3.4633 1.9934 C.2 1 noname -0.0026 5 C3 4.1640 3.7807 -1.3370 C.3 1 noname 0.0114 6 C4 4.6472 1.7526 -0.0650 C.3 1 noname -0.0051 7 C5 6.2488 2.2543 1.8562 C.2 1 noname 0.0087 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 -0.0493 10 C8 3.3475 2.8214 -2.2052 C.3 1 noname -0.0493 11 C9 7.1517 1.8237 2.8986 C.2 1 noname -0.0143 12 C10 6.5700 3.8477 4.2431 C.2 1 noname -0.0376 13 C11 7.8344 0.5809 2.7264 C.2 1 noname 0.0304 14 C12 7.3082 2.6399 4.0856 C.2 1 noname -0.0173 15 N2 8.1179 0.1138 1.4568 N.2 1 noname -0.2025 16 C13 8.1852 -0.2383 3.8507 C.2 1 noname -0.0085 17 C14 8.7031 -1.0849 1.1947 C.2 1 noname 0.0516 18 C15 8.8107 -1.4642 3.6371 C.2 1 noname -0.0132 19 N3 8.8967 -1.5403 -0.0821 N.2 1 noname -0.2299 20 C16 9.0762 -1.8849 2.3077 C.2 1 noname -0.0101 21 C17 9.4747 -2.7565 -0.3411 C.2 1 noname 0.0954 22 C18 9.6769 -3.1151 1.9978 C.2 1 noname 0.0568 23 N4 9.8527 -3.4871 0.7222 N.2 1 noname -0.2366 24 N5 9.6915 -3.3552 -1.5548 N.3 1 noname -0.0528 25 N6 9.9939 -4.0417 2.8754 N.3 1 noname -0.0852 26 C19 8.6352 -3.3520 -2.5516 C.3 1 noname 0.0380 27 C20 10.9080 -4.1434 -1.7560 C.3 1 noname 0.0299 28 C21 11.2910 -4.0542 3.4802 C.3 1 noname 0.0365 29 C22 9.0416 -5.0960 2.9839 C.3 1 noname 0.0284 30 C23 8.4222 -4.7627 -3.1929 C.3 1 noname 0.0625 31 C24 8.9153 -2.3633 -3.6951 C.3 1 noname -0.0468 32 C25 10.5480 -5.6145 -2.1219 C.3 1 noname 0.0600 33 C26 11.7959 -5.5189 3.7436 C.3 1 noname 0.0625 34 C27 11.2448 -3.2852 4.8021 C.3 1 noname -0.0469 35 C28 9.7582 -6.4046 2.5074 C.3 1 noname 0.0599 36 O2 9.1700 -5.8435 -2.5549 O.3 1 noname -0.3783 37 O3 11.1576 -6.5706 2.9380 O.3 1 noname -0.3783 38 H1 3.5856 4.6621 -1.0599 H 1 noname 0.0466 39 H2 4.6847 1.4290 0.9751 H 1 noname 0.0399 40 H3 3.8070 1.2710 -0.5653 H 1 noname 0.0399 41 H4 5.5752 1.4759 -0.5653 H 1 noname 0.0399 42 H5 6.1259 1.6579 0.9522 H 1 noname 0.0637 43 H6 5.1130 5.1517 3.3011 H 1 noname 0.0630 44 H7 6.2305 4.3893 -1.3411 H 1 noname 0.0246 45 H8 5.7740 3.3271 -2.6945 H 1 noname 0.0246 46 H9 5.2712 5.0345 -2.6945 H 1 noname 0.0246 47 H10 2.7756 2.1495 -1.5652 H 1 noname 0.0246 48 H11 2.6648 3.3924 -2.8345 H 1 noname 0.0246 49 H12 4.0203 2.2387 -2.8345 H 1 noname 0.0246 50 H13 6.6799 4.4583 5.1393 H 1 noname 0.0623 51 H14 7.9955 2.3392 4.8764 H 1 noname 0.0629 52 H15 7.9751 0.0729 4.8740 H 1 noname 0.0645 53 H16 9.0867 -2.0813 4.4921 H 1 noname 0.0632 54 H17 7.7828 -3.0295 -1.9537 H 1 noname 0.0493 55 H18 11.4025 -3.6993 -2.6199 H 1 noname 0.0459 56 H19 11.4092 -4.1564 -0.7882 H 1 noname 0.0459 57 H20 11.9170 -3.5440 2.7481 H 1 noname 0.0492 58 H21 8.8172 -5.1846 4.0469 H 1 noname 0.0459 59 H22 8.2478 -4.8523 2.2778 H 1 noname 0.0459 60 H23 7.3771 -5.0290 -3.0352 H 1 noname 0.0582 61 H24 8.8263 -4.7164 -4.2042 H 1 noname 0.0582 62 H25 9.1387 -2.9166 -4.6073 H 1 noname 0.0247 63 H26 8.0384 -1.7361 -3.8561 H 1 noname 0.0247 64 H27 9.7673 -1.7361 -3.4326 H 1 noname 0.0247 65 H28 11.1477 -5.8754 -2.9938 H 1 noname 0.0580 66 H29 10.6387 -6.1958 -1.2043 H 1 noname 0.0580 67 H30 12.8419 -5.5498 3.4384 H 1 noname 0.0582 68 H31 11.5198 -5.7663 4.7687 H 1 noname 0.0582 69 H32 11.2158 -3.9910 5.6322 H 1 noname 0.0247 70 H33 12.1323 -2.6583 4.8890 H 1 noname 0.0247 71 H34 10.3534 -2.6583 4.8268 H 1 noname 0.0247 72 H35 9.2345 -7.2354 2.9804 H 1 noname 0.0580 73 H36 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 7 11 1 11 8 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 5 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 12 50 1 55 14 51 1 56 16 52 1 57 18 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 @SUBSTRUCTURE 1 noname 1