@MOLECULE 125343 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 7.3883 2.4697 0.5381 N.2 1 noname -0.2174 2 C1 8.4501 1.7926 0.0800 C.2 1 noname 0.0964 3 C2 6.1495 2.0555 0.2390 C.2 1 noname 0.0827 4 N2 8.2730 0.7013 -0.6771 N.2 1 noname -0.2276 5 N3 9.6889 2.2067 0.3791 N.3 1 noname -0.0771 6 N4 5.9725 0.9642 -0.5182 N.2 1 noname -0.2388 7 C3 5.0482 2.7579 0.7141 C.2 1 noname 0.0095 8 C4 7.0342 0.2871 -0.9762 C.2 1 noname 0.0686 9 C5 3.7196 2.3657 0.4293 C.2 1 noname 0.0623 10 C6 5.1781 3.9258 1.5238 C.2 1 noname -0.0056 11 C7 6.8413 -0.9020 -1.8012 C.3 1 noname 0.0696 12 N5 2.6571 3.1053 0.9323 N.2 1 noname -0.2490 13 N6 3.4537 1.2698 -0.3365 N.3 1 noname 0.0081 14 C8 4.0489 4.6510 2.0152 C.2 1 noname -0.0425 15 C9 2.7373 4.2309 1.7126 C.2 1 noname 0.0085 16 C10 2.1739 0.9322 -0.5917 C.2 1 noname -0.0242 17 C11 1.5123 0.1294 0.3764 C.2 1 noname -0.0303 18 C12 1.5165 1.5609 -1.6922 C.2 1 noname -0.0387 19 C13 0.1214 -0.0304 0.2062 C.2 1 noname -0.0085 20 C14 0.1216 1.4107 -1.8642 C.2 1 noname -0.0133 21 C15 -0.5474 0.5933 -0.9186 C.2 1 noname 0.0081 22 C16 -0.6172 -0.8248 1.1087 C.2 1 noname -0.0468 23 N7 -1.8889 0.3505 -1.0802 N.2 1 noname -0.2618 24 C17 -2.0027 -1.0388 0.8915 C.2 1 noname -0.0443 25 C18 -2.6239 -0.4333 -0.2304 C.2 1 noname -0.0197 26 C19 -4.0468 -0.6453 -0.4798 C.3 1 noname 0.0281 27 H1 10.4331 1.5333 0.4919 H 1 noname 0.1273 28 H2 9.8784 3.1924 0.4919 H 1 noname 0.1273 29 H3 6.1784 4.2774 1.7766 H 1 noname 0.0631 30 H4 6.7003 -1.7711 -1.1586 H 1 noname 0.0312 31 H5 5.9613 -0.7688 -2.4305 H 1 noname 0.0312 32 H6 7.7183 -1.0538 -2.4305 H 1 noname 0.0312 33 H7 4.2038 0.7089 -0.7142 H 1 noname 0.1357 34 H8 4.1903 5.5392 2.6310 H 1 noname 0.0639 35 H9 1.8410 4.7445 2.0604 H 1 noname 0.0839 36 H10 2.0433 -0.3387 1.2052 H 1 noname 0.0646 37 H11 2.0830 2.1594 -2.4056 H 1 noname 0.0640 38 H12 -0.4093 1.8987 -2.6816 H 1 noname 0.0646 39 H13 -0.1197 -1.2711 1.9698 H 1 noname 0.0630 40 H14 -2.5811 -1.6590 1.5761 H 1 noname 0.0641 41 H15 -4.5745 -0.7239 0.4707 H 1 noname 0.0295 42 H16 -4.4452 0.1952 -1.0481 H 1 noname 0.0295 43 H17 -4.1829 -1.5653 -1.0481 H 1 noname 0.0295 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 12 15 2 16 13 16 1 17 14 15 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 21 1 25 21 23 2 26 22 24 1 27 23 25 1 28 24 25 2 29 25 26 1 30 5 27 1 31 5 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 18 37 1 41 20 38 1 42 22 39 1 43 24 40 1 44 26 41 1 45 26 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1