@MOLECULE 119026181 54 56 1 SMALL USER_CHARGES @ATOM 1 N1 2.5162 -0.6810 0.5374 N.3 1 noname -0.0237 2 C1 6.9428 -0.9632 -1.5365 C.3 1 noname 0.0178 3 C2 8.7244 -3.0244 -1.9679 C.3 1 noname -0.0374 4 C3 7.2355 -2.4725 -1.9481 C.3 1 noname -0.0391 5 C4 5.4466 -0.7311 -1.6641 C.2 1 noname -0.0565 6 C5 7.3645 -0.5338 -0.0614 C.3 1 noname -0.0558 7 C6 7.7204 0.0552 -2.4531 C.3 1 noname -0.0558 8 C7 8.7862 -4.5391 -2.3467 C.3 1 noname -0.0601 9 C8 9.4439 -2.9444 -0.5612 C.3 1 noname -0.0601 10 C9 9.6049 -2.4675 -3.1509 C.3 1 noname -0.0601 11 C10 4.5724 -0.9439 -0.5618 C.2 1 noname -0.0612 12 C11 4.8590 -0.2564 -2.8692 C.2 1 noname -0.0854 13 C12 3.2273 -0.5524 -0.6209 C.2 1 noname -0.0331 14 C13 3.5092 0.0941 -2.9599 C.2 1 noname -0.0641 15 C14 2.6928 -0.0552 -1.8384 C.2 1 noname -0.0668 16 C15 1.1943 -0.4559 0.4982 C.2 1 noname -0.0192 17 C16 0.3373 -1.4371 -0.0652 C.2 1 noname -0.0429 18 C17 0.8031 0.8882 0.6650 C.2 1 noname -0.0561 19 C18 -0.9788 -1.0311 -0.4361 C.2 1 noname -0.0439 20 C19 0.7815 -2.7534 -0.3888 C.2 1 noname -0.0448 21 C20 -0.4831 1.2767 0.2748 C.2 1 noname -0.0585 22 C21 -1.3716 0.3201 -0.2459 C.2 1 noname -0.0718 23 C22 -1.8374 -1.9839 -1.0268 C.2 1 noname -0.0470 24 C23 -0.0941 -3.6860 -0.9627 C.2 1 noname -0.0558 25 C24 -1.4101 -3.3041 -1.2650 C.2 1 noname -0.0567 26 H1 6.6248 -3.1172 -1.3170 H 1 noname 0.0281 27 H2 6.7949 -2.6372 -2.9339 H 1 noname 0.0281 28 H3 7.3592 1.0770 -2.3139 H 1 noname 0.0239 29 H4 6.7655 0.3142 0.2928 H 1 noname 0.0239 30 H5 7.1706 -1.3432 0.6382 H 1 noname 0.0239 31 H6 7.6043 -0.1607 -3.5098 H 1 noname 0.0239 32 H7 8.7909 0.0602 -2.2573 H 1 noname 0.0239 33 H8 8.4167 -0.2358 0.0685 H 1 noname 0.0239 34 H9 10.3675 -3.5353 -0.4911 H 1 noname 0.0236 35 H10 8.7949 -3.3236 0.2270 H 1 noname 0.0236 36 H11 10.5621 -1.9867 -2.8942 H 1 noname 0.0236 37 H12 9.0940 -1.9691 -3.9931 H 1 noname 0.0236 38 H13 9.8115 -4.9491 -2.3098 H 1 noname 0.0236 39 H14 9.7083 -1.9250 -0.2990 H 1 noname 0.0236 40 H15 8.1429 -5.1080 -1.6755 H 1 noname 0.0236 41 H16 8.3730 -4.6598 -3.3482 H 1 noname 0.0236 42 H17 10.0324 -3.3874 -3.5500 H 1 noname 0.0236 43 H18 4.9013 -1.3604 0.3201 H 1 noname 0.0642 44 H19 5.4028 -0.1283 -3.7163 H 1 noname 0.0625 45 H20 3.1179 0.4774 -3.8228 H 1 noname 0.0623 46 H21 1.7065 0.2141 -1.9368 H 1 noname 0.0639 47 H22 2.6841 -1.5544 0.9246 H 1 noname 0.1342 48 H23 1.4826 1.5979 0.9725 H 1 noname 0.0639 49 H24 1.7516 -3.0543 -0.2240 H 1 noname 0.0629 50 H25 -2.2903 0.6395 -0.5473 H 1 noname 0.0629 51 H26 -0.7460 2.2621 0.3469 H 1 noname 0.0623 52 H27 -2.7878 -1.7207 -1.2942 H 1 noname 0.0629 53 H28 0.2304 -4.6345 -1.1699 H 1 noname 0.0622 54 H29 -2.0545 -3.9874 -1.6609 H 1 noname 0.0622 @BOND 1 1 13 1 2 1 16 1 3 1 47 1 4 2 4 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 4 1 9 3 8 1 10 3 9 1 11 3 10 1 12 4 26 1 13 4 27 1 14 5 11 2 15 5 12 1 16 6 29 1 17 6 30 1 18 6 33 1 19 7 28 1 20 7 31 1 21 7 32 1 22 8 38 1 23 8 40 1 24 8 41 1 25 9 34 1 26 9 35 1 27 9 39 1 28 10 36 1 29 10 37 1 30 10 42 1 31 11 13 1 32 11 43 1 33 12 14 2 34 12 44 1 35 13 15 2 36 14 15 1 37 14 45 1 38 15 46 1 39 16 17 1 40 16 18 2 41 17 19 1 42 17 20 2 43 18 21 1 44 18 48 1 45 19 22 1 46 19 23 2 47 20 24 1 48 20 49 1 49 21 22 2 50 21 51 1 51 22 50 1 52 23 25 1 53 23 52 1 54 24 25 2 55 24 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1