@MOLECULE 125319 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.9344 1.5077 1.9840 O.3 1 noname -0.2487 2 C1 3.6735 1.0590 1.8074 C.2 1 noname 0.0326 3 C2 5.8521 0.5597 1.4592 C.3 1 noname 0.0440 4 N1 3.0883 0.2863 2.7889 N.2 1 noname -0.2277 5 C3 2.9777 1.3927 0.6148 C.2 1 noname 0.0027 6 C4 1.8149 -0.2376 2.6942 C.2 1 noname 0.0076 7 C5 1.6691 0.8605 0.5091 C.2 1 noname -0.0266 8 C6 1.0627 0.0260 1.5117 C.2 1 noname -0.0101 9 N2 -0.1937 -0.5202 1.3872 N.3 1 noname 0.0114 10 C7 -0.9945 -0.3778 0.2908 C.2 1 noname 0.0550 11 N3 -0.4822 -0.8519 -0.8952 N.2 1 noname -0.2482 12 C8 -2.1781 0.4197 0.3396 C.2 1 noname 0.0049 13 C9 -1.0100 -0.5198 -2.1008 C.2 1 noname 0.0129 14 C10 -2.7376 0.9304 1.5603 C.2 1 noname 0.0642 15 C11 -2.7303 0.7593 -0.9244 C.2 1 noname -0.0060 16 C12 -2.1402 0.3233 -2.1322 C.2 1 noname -0.0325 17 N4 -2.5860 0.2322 2.7337 N.2 1 noname -0.2501 18 C13 -3.4621 2.1532 1.6483 C.2 1 noname 0.0373 19 C14 -2.7130 0.7283 -3.4121 C.3 1 noname 0.0224 20 C15 -3.0963 0.6137 3.9487 C.2 1 noname 0.0550 21 N5 -3.7770 3.1003 0.7602 N.2 1 noname -0.2203 22 C16 -3.9972 2.5186 2.8823 C.2 1 noname 0.1148 23 N6 -2.0799 1.9415 -3.8447 N.3 1 noname -0.3084 24 N7 -3.8174 1.7721 4.0013 N.2 1 noname -0.2292 25 C17 -2.8759 -0.1924 5.1459 C.3 1 noname 0.0663 26 C18 -4.5187 4.0155 1.4156 C.2 1 noname -0.0476 27 N8 -4.6623 3.6693 2.7107 N.3 1 noname 0.0020 28 C19 -2.6394 2.3653 -5.1320 C.3 1 noname 0.0224 29 C20 -2.0054 3.5995 -5.5845 C.2 1 noname -0.0139 30 C21 -2.4169 4.1760 -6.8265 C.2 1 noname 0.0056 31 C22 -0.9815 4.2369 -4.8039 C.2 1 noname -0.0329 32 N9 -1.7863 5.3447 -7.2112 N.2 1 noname -0.2519 33 C23 -0.3479 5.4368 -5.2188 C.2 1 noname -0.0244 34 C24 -0.7929 5.9650 -6.4558 C.2 1 noname -0.0025 35 H1 6.3511 0.0442 2.2798 H 1 noname 0.0535 36 H2 5.3153 -0.1654 0.8475 H 1 noname 0.0535 37 H3 6.5943 1.0725 0.8475 H 1 noname 0.0535 38 H4 3.4174 2.0142 -0.1652 H 1 noname 0.0667 39 H5 1.4205 -0.8335 3.5172 H 1 noname 0.0857 40 H6 1.1005 1.1052 -0.3881 H 1 noname 0.0641 41 H7 -0.5546 -1.0655 2.1570 H 1 noname 0.1358 42 H8 -0.5461 -0.9134 -3.0052 H 1 noname 0.0843 43 H9 -3.6313 1.3712 -0.9686 H 1 noname 0.0634 44 H10 -2.4474 -0.0380 -4.1403 H 1 noname 0.0479 45 H11 -3.7606 0.9707 -3.2335 H 1 noname 0.0479 46 H12 -1.3569 2.4200 -3.3266 H 1 noname 0.1228 47 H13 -2.9238 -1.2499 4.8858 H 1 noname 0.0312 48 H14 -1.8943 0.0354 5.5616 H 1 noname 0.0312 49 H15 -3.6449 0.0354 5.8840 H 1 noname 0.0312 50 H16 -4.9433 4.9109 0.9615 H 1 noname 0.1013 51 H17 -5.1725 4.1769 3.4194 H 1 noname 0.1552 52 H18 -2.3716 1.5966 -5.8568 H 1 noname 0.0479 53 H19 -3.6877 2.6041 -4.9530 H 1 noname 0.0479 54 H20 -3.1876 3.7379 -7.4607 H 1 noname 0.0842 55 H21 -0.6727 3.7918 -3.8580 H 1 noname 0.0627 56 H22 0.4290 5.9207 -4.6268 H 1 noname 0.0638 57 H23 -0.3535 6.8850 -6.8415 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 3 36 1 41 3 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 19 44 1 49 19 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 33 56 1 61 34 57 1 @SUBSTRUCTURE 1 noname 1