@MOLECULE 50308789 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 10.9604 -3.5486 1.3794 O.2 1 noname -0.2544 2 C1 11.2673 -4.7409 1.1632 C.2 1 noname 0.1202 3 N1 10.2108 -5.6293 0.9726 N.3 1 noname -0.1235 4 N2 12.6314 -5.0375 1.1391 N.3 1 noname -0.1233 5 C2 8.9490 -5.1278 0.9252 C.2 1 noname -0.0032 6 C3 13.5368 -4.0432 1.3263 C.2 1 noname -0.0054 7 C4 8.0055 -6.0754 1.4004 C.2 1 noname -0.0218 8 C5 8.5908 -3.7979 0.4740 C.2 1 noname -0.0218 9 C6 14.8604 -4.5440 1.3023 C.2 1 noname -0.0198 10 C7 13.2154 -2.6373 1.5289 C.2 1 noname -0.0198 11 C8 6.6407 -5.6889 1.4380 C.2 1 noname -0.0117 12 C9 7.2407 -3.4204 0.5237 C.2 1 noname -0.0117 13 C10 15.9016 -3.6095 1.4676 C.2 1 noname -0.0099 14 C11 14.2484 -1.7046 1.7140 C.2 1 noname -0.0099 15 C12 6.2718 -4.3698 1.0046 C.2 1 noname -0.0180 16 C13 15.5638 -2.2194 1.6707 C.2 1 noname -0.0110 17 C14 4.9106 -3.9691 1.0209 C.2 1 noname 0.0790 18 C15 16.5551 -1.1829 1.8404 C.2 1 noname 0.0104 19 N3 4.5861 -2.7014 0.6382 N.2 1 noname -0.2469 20 N4 3.8689 -4.7970 1.3698 N.2 1 noname -0.2314 21 O2 16.4759 0.0068 1.4650 O.2 1 noname -0.2964 22 N5 17.6577 -1.8081 2.5347 N.3 1 noname -0.0778 23 C16 3.3391 -2.1986 0.5448 C.2 1 noname 0.0924 24 C17 2.5921 -4.3457 1.3215 C.2 1 noname 0.1484 25 C18 18.5999 -0.7675 2.6264 C.3 1 noname 0.0085 26 N6 3.2341 -0.9622 0.0137 N.3 1 noname -0.0765 27 C19 2.2876 -3.0582 0.9141 C.2 1 noname 0.0329 28 N7 1.4256 -4.9426 1.5958 N.3 1 noname 0.0746 29 C20 19.8799 -1.2865 3.3067 C.3 1 noname 0.0026 30 C21 3.1443 0.1982 0.8738 C.3 1 noname 0.0282 31 C22 3.4295 -0.8728 -1.4140 C.3 1 noname 0.0282 32 N8 0.9594 -2.9267 0.9432 N.2 1 noname -0.1448 33 N9 0.4886 -4.0689 1.3578 N.2 1 noname -0.2137 34 C23 1.2455 -6.2638 2.0543 C.3 1 noname -0.0043 35 C24 20.9485 -0.2697 3.4998 C.2 1 noname 0.0041 36 C25 4.0190 1.3816 0.3453 C.3 1 noname 0.0599 37 C26 4.7265 -0.0448 -1.6510 C.3 1 noname 0.0599 38 C27 0.3932 -7.0408 1.0490 C.3 1 noname -0.0473 39 N10 22.1246 -0.6661 4.1029 N.2 1 noname -0.2493 40 C28 20.8089 1.0961 3.0891 C.2 1 noname -0.0218 41 O3 4.9872 1.0337 -0.6952 O.3 1 noname -0.3786 42 C29 23.2054 0.1725 4.3477 C.2 1 noname -0.0017 43 C30 21.8740 1.9927 3.3123 C.2 1 noname -0.0402 44 C31 23.0662 1.5215 3.9414 C.2 1 noname -0.0265 45 H1 10.3576 -6.6233 0.8701 H 1 noname 0.1385 46 H2 12.9657 -5.9780 0.9851 H 1 noname 0.1385 47 H3 8.3187 -7.0675 1.7258 H 1 noname 0.0639 48 H4 9.3295 -3.0886 0.1008 H 1 noname 0.0639 49 H5 15.0691 -5.6047 1.1625 H 1 noname 0.0639 50 H6 12.1864 -2.2778 1.5423 H 1 noname 0.0639 51 H7 5.8886 -6.3931 1.7937 H 1 noname 0.0630 52 H8 6.9534 -2.4204 0.1988 H 1 noname 0.0630 53 H9 16.9362 -3.9514 1.4391 H 1 noname 0.0631 54 H10 14.0422 -0.6474 1.8807 H 1 noname 0.0631 55 H11 17.7488 -2.7540 2.8769 H 1 noname 0.1313 56 H12 18.8413 -0.5100 1.5952 H 1 noname 0.0437 57 H13 18.1420 -0.0255 3.2805 H 1 noname 0.0437 58 H14 19.5904 -1.5832 4.3148 H 1 noname 0.0345 59 H15 20.3111 -2.0200 2.6254 H 1 noname 0.0345 60 H16 2.1006 0.5074 0.8176 H 1 noname 0.0459 61 H17 3.5661 -0.1260 1.8251 H 1 noname 0.0459 62 H18 3.6031 -1.8925 -1.7579 H 1 noname 0.0459 63 H19 2.5822 -0.3049 -1.7982 H 1 noname 0.0459 64 H20 2.2427 -6.7036 2.0660 H 1 noname 0.0488 65 H21 0.6791 -6.1727 2.9812 H 1 noname 0.0488 66 H22 3.3405 2.0798 -0.1450 H 1 noname 0.0580 67 H23 4.6344 1.7154 1.1808 H 1 noname 0.0580 68 H24 5.5623 -0.7304 -1.5118 H 1 noname 0.0580 69 H25 4.5966 0.4700 -2.6029 H 1 noname 0.0580 70 H26 -0.3083 -7.6802 1.5849 H 1 noname 0.0247 71 H27 -0.1593 -6.3401 0.4229 H 1 noname 0.0247 72 H28 1.0399 -7.6555 0.4229 H 1 noname 0.0247 73 H29 19.8970 1.4514 2.6093 H 1 noname 0.0641 74 H30 24.1075 -0.2050 4.8291 H 1 noname 0.0839 75 H31 21.7772 3.0335 3.0034 H 1 noname 0.0623 76 H32 23.8926 2.2103 4.1163 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 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 31 37 1 40 32 33 2 41 34 38 1 42 35 39 2 43 35 40 1 44 36 41 1 45 37 41 1 46 39 42 1 47 40 43 2 48 42 44 2 49 43 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 22 55 1 61 25 56 1 62 25 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 34 64 1 70 34 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 38 72 1 78 40 73 1 79 42 74 1 80 43 75 1 81 44 76 1 @SUBSTRUCTURE 1 noname 1