@MOLECULE 76962233 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.4052 -0.3878 0.7210 O.3 1 noname -0.3787 2 N1 2.1360 -2.5809 5.1997 N.3 1 noname -0.2979 3 N2 -0.3319 -0.7121 0.7056 N.2 1 noname -0.2394 4 C1 2.4962 -3.6562 6.1394 C.3 1 noname 0.0071 5 C2 0.8703 -1.8183 5.4274 C.3 1 noname 0.0071 6 C3 1.6556 -3.8124 7.4338 C.3 1 noname -0.0377 7 C4 -0.2939 -2.5899 6.0784 C.3 1 noname -0.0377 8 C5 0.1500 -3.3825 7.3458 C.3 1 noname -0.0503 9 C6 2.3108 -3.0808 3.8340 C.3 1 noname -0.0011 10 C7 2.6297 -1.8842 2.9412 C.3 1 noname -0.0369 11 C8 1.1721 -0.5626 6.2479 C.3 1 noname -0.0495 12 C9 3.9775 -3.5397 6.5042 C.3 1 noname -0.0495 13 C10 2.1558 -2.2365 1.5412 C.3 1 noname -0.0128 14 C11 2.1394 -1.0553 0.5303 C.3 1 noname 0.1316 15 C12 2.1145 -1.5224 -0.9108 C.2 1 noname -0.0385 16 C13 0.9405 -0.1832 0.8698 C.2 1 noname 0.0194 17 C14 2.1315 -0.4986 -1.9338 C.2 1 noname -0.0465 18 C15 2.0810 -2.9123 -1.3374 C.2 1 noname -0.0465 19 C16 1.0479 1.1706 1.3362 C.2 1 noname -0.0113 20 C17 2.0955 -0.8337 -3.3124 C.2 1 noname -0.0577 21 C18 2.0481 -3.2675 -2.7102 C.2 1 noname -0.0577 22 C19 -0.1593 1.8847 1.5940 C.2 1 noname -0.0373 23 C20 2.0512 -2.2184 -3.6835 C.2 1 noname -0.0609 24 C21 -1.5221 -0.0536 0.9439 C.2 1 noname 0.0008 25 C22 -1.4387 1.2875 1.4012 C.2 1 noname -0.0258 26 H1 0.5108 -1.4519 4.4658 H 1 noname 0.0464 27 H2 2.3530 -4.5761 5.5726 H 1 noname 0.0464 28 H3 -1.0877 -1.8923 6.3457 H 1 noname 0.0282 29 H4 -0.6285 -3.3271 5.3486 H 1 noname 0.0282 30 H5 1.7195 -4.8418 7.7865 H 1 noname 0.0282 31 H6 2.1074 -3.1295 8.1533 H 1 noname 0.0282 32 H7 -0.4860 -4.2594 7.4671 H 1 noname 0.0268 33 H8 -0.0159 -2.7489 8.2170 H 1 noname 0.0268 34 H9 1.3859 -3.5490 3.4973 H 1 noname 0.0430 35 H10 3.1111 -3.8182 3.7714 H 1 noname 0.0430 36 H11 2.0872 -1.0091 3.2990 H 1 noname 0.0281 37 H12 3.6888 -1.6272 2.9629 H 1 noname 0.0281 38 H13 0.2493 -0.0067 6.4139 H 1 noname 0.0246 39 H14 1.6007 -0.8503 7.2079 H 1 noname 0.0246 40 H15 1.8812 0.0635 5.7064 H 1 noname 0.0246 41 H16 4.2441 -4.3356 7.1997 H 1 noname 0.0246 42 H17 4.1617 -2.5722 6.9713 H 1 noname 0.0246 43 H18 4.5821 -3.6285 5.6016 H 1 noname 0.0246 44 H19 1.1625 -2.6822 1.5952 H 1 noname 0.0304 45 H20 2.8408 -3.0031 1.1792 H 1 noname 0.0304 46 H21 4.1359 -1.0140 0.5356 H 1 noname 0.2118 47 H22 2.1701 0.4828 -1.6585 H 1 noname 0.0626 48 H23 2.0811 -3.6495 -0.6324 H 1 noname 0.0626 49 H24 1.9585 1.6076 1.4785 H 1 noname 0.0642 50 H25 2.1010 -0.1042 -4.0252 H 1 noname 0.0622 51 H26 2.0228 -4.2461 -2.9965 H 1 noname 0.0622 52 H27 -0.1056 2.8480 1.9250 H 1 noname 0.0623 53 H28 2.0210 -2.4634 -4.6732 H 1 noname 0.0622 54 H29 -2.4219 -0.5111 0.7976 H 1 noname 0.0839 55 H30 -2.2881 1.8197 1.5904 H 1 noname 0.0638 @BOND 1 14 1 1 2 1 46 1 3 2 4 1 4 2 5 1 5 2 9 1 6 3 16 1 7 3 24 2 8 4 6 1 9 4 12 1 10 4 27 1 11 5 7 1 12 5 11 1 13 5 26 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 32 1 21 8 33 1 22 9 10 1 23 9 34 1 24 9 35 1 25 10 13 1 26 10 36 1 27 10 37 1 28 11 38 1 29 11 39 1 30 11 40 1 31 12 41 1 32 12 42 1 33 12 43 1 34 13 14 1 35 13 44 1 36 13 45 1 37 14 15 1 38 14 16 1 39 15 17 2 40 15 18 1 41 16 19 2 42 17 20 1 43 17 47 1 44 18 21 2 45 18 48 1 46 19 22 1 47 19 49 1 48 20 23 2 49 20 50 1 50 21 23 1 51 21 51 1 52 22 25 2 53 22 52 1 54 23 53 1 55 24 25 1 56 24 54 1 57 25 55 1 @SUBSTRUCTURE 1 noname 1