@MOLECULE 115971 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.3984 -0.4424 6.3232 O.2 1 noname -0.2946 2 C1 2.1843 0.2425 5.2997 C.2 1 noname 0.0159 3 N1 2.8335 1.5725 5.0840 N.3 1 noname -0.0660 4 C2 1.2821 -0.2077 4.2370 C.2 1 noname -0.0086 5 C3 3.5575 1.9078 6.3379 C.3 1 noname 0.0190 6 C4 2.0629 2.6748 4.3640 C.3 1 noname 0.0190 7 C5 1.8056 -0.7344 3.0154 C.2 1 noname -0.0069 8 C6 -0.0983 0.0149 4.4994 C.2 1 noname -0.0110 9 C7 2.8425 2.9774 7.2293 C.3 1 noname 0.0119 10 C8 1.5163 3.8271 5.2686 C.3 1 noname 0.0119 11 C9 0.8753 -1.0316 1.9882 C.2 1 noname -0.0240 12 C10 3.2371 -0.9567 2.8337 C.3 1 noname 0.0087 13 C11 -1.0075 -0.2832 3.4615 C.2 1 noname -0.0274 14 N2 1.5008 3.3889 6.7022 N.3 1 noname -0.2964 15 C12 -0.5298 -0.7993 2.2039 C.2 1 noname -0.0146 16 C13 0.9196 4.4678 7.5656 C.3 1 noname 0.0235 17 C14 -1.4976 -1.0665 1.1642 C.2 1 noname 0.0474 18 C15 0.4049 4.0934 8.9023 C.2 1 noname -0.0487 19 N3 -2.6386 -0.2881 1.2035 N.2 1 noname -0.2232 20 C16 -1.4000 -2.0590 0.1191 C.2 1 noname 0.0397 21 C17 0.0353 5.1247 9.8398 C.2 1 noname -0.0531 22 C18 0.3469 2.7157 9.2885 C.2 1 noname -0.0531 23 C19 -3.6829 -0.4343 0.3460 C.2 1 noname 0.0453 24 C20 -0.4087 -2.8798 -0.1129 C.1 1 noname -0.0102 25 C21 -2.5009 -2.2007 -0.7639 C.2 1 noname 0.0368 26 C22 -0.3346 4.7905 11.1801 C.2 1 noname -0.0595 27 C23 -0.0235 2.3690 10.6238 C.2 1 noname -0.0595 28 N4 -3.5907 -1.3993 -0.6152 N.2 1 noname -0.2318 29 C24 0.4829 -3.6457 -0.3594 C.1 1 noname -0.0269 30 C25 -2.4652 -3.2011 -1.8268 C.3 1 noname 0.0467 31 C26 -0.3518 3.4082 11.5605 C.2 1 noname -0.0613 32 C27 1.4532 -4.4877 -0.6387 C.2 1 noname -0.0258 33 C28 -3.6219 -4.1850 -1.6401 C.3 1 noname -0.0597 34 C29 2.7032 -4.3863 0.0367 C.2 1 noname 0.0129 35 C30 1.3141 -5.5317 -1.6084 C.2 1 noname -0.0243 36 N5 3.7046 -5.2927 -0.2742 N.2 1 noname -0.2633 37 C31 2.3540 -6.4665 -1.9257 C.2 1 noname -0.0315 38 C32 3.5730 -6.2996 -1.2058 C.2 1 noname 0.0173 39 N6 4.5998 -7.1291 -1.4369 N.3 1 noname -0.1209 40 H1 3.5669 0.9794 6.9088 H 1 noname 0.0449 41 H2 4.4953 2.3528 6.0055 H 1 noname 0.0449 42 H3 2.7919 3.1378 3.6989 H 1 noname 0.0449 43 H4 1.1852 2.1787 3.9499 H 1 noname 0.0449 44 H5 -0.4459 0.3990 5.4584 H 1 noname 0.0631 45 H6 2.6376 2.5010 8.1881 H 1 noname 0.0444 46 H7 3.4531 3.8794 7.1884 H 1 noname 0.0444 47 H8 2.2293 4.6499 5.2149 H 1 noname 0.0444 48 H9 0.4741 3.9904 4.9944 H 1 noname 0.0444 49 H10 1.2368 -1.4345 1.0421 H 1 noname 0.0632 50 H11 3.7197 -1.0317 3.8082 H 1 noname 0.0280 51 H12 3.3937 -1.8817 2.2787 H 1 noname 0.0280 52 H13 3.6668 -0.1228 2.2787 H 1 noname 0.0280 53 H14 -2.0714 -0.1160 3.6299 H 1 noname 0.0629 54 H15 1.7480 5.1461 7.7700 H 1 noname 0.0481 55 H16 0.0437 4.8250 7.0239 H 1 noname 0.0481 56 H17 0.0356 6.1702 9.5314 H 1 noname 0.0626 57 H18 0.5840 1.9329 8.5679 H 1 noname 0.0626 58 H19 -4.5650 0.2010 0.4265 H 1 noname 0.1061 59 H20 -0.5971 5.5707 11.8946 H 1 noname 0.0622 60 H21 -0.0553 1.3219 10.9250 H 1 noname 0.0622 61 H22 -2.6414 -2.6582 -2.7554 H 1 noname 0.0329 62 H23 -1.5366 -3.7543 -1.6867 H 1 noname 0.0329 63 H24 -0.6200 3.1420 12.5829 H 1 noname 0.0622 64 H25 -3.8011 -4.3375 -0.5758 H 1 noname 0.0234 65 H26 -4.5210 -3.7814 -2.1058 H 1 noname 0.0234 66 H27 -3.3677 -5.1372 -2.1058 H 1 noname 0.0234 67 H28 2.8924 -3.6191 0.7875 H 1 noname 0.0853 68 H29 0.3634 -5.6196 -2.1344 H 1 noname 0.0637 69 H30 2.2259 -7.2546 -2.6678 H 1 noname 0.0656 70 H31 4.4372 -8.1221 -1.5240 H 1 noname 0.1257 71 H32 5.5364 -6.7612 -1.5240 H 1 noname 0.1257 @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 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 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 1 26 20 25 2 27 21 26 1 28 22 27 2 29 23 28 2 30 24 29 3 31 25 30 1 32 25 28 1 33 26 31 2 34 27 31 1 35 29 32 1 36 30 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 16 54 1 59 16 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 26 59 1 64 27 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 35 68 1 73 37 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1