@MOLECULE 121488135 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.8706 -1.9884 -0.3530 O.3 1 noname -0.3673 2 N1 5.1401 -3.0237 -3.2002 N.3 1 noname -0.3070 3 C1 0.5326 -2.5139 -2.6436 C.3 1 noname 0.0187 4 C2 0.6834 -0.9897 -2.3698 C.2 1 noname -0.0409 5 C3 1.3049 -0.2709 -1.2667 C.2 1 noname -0.0418 6 C4 1.9485 -0.9093 -0.0594 C.3 1 noname 0.1080 7 C5 0.5566 -3.5509 -1.4228 C.3 1 noname -0.0561 8 C6 1.5305 -2.8862 -3.8061 C.3 1 noname -0.0561 9 C7 -0.8922 -2.8385 -3.2627 C.3 1 noname -0.0561 10 C8 0.1511 -0.1298 -3.3791 C.2 1 noname -0.0589 11 C9 1.2483 1.1589 -1.1907 C.2 1 noname -0.0484 12 C10 0.8896 -1.3101 0.9334 C.2 1 noname -0.0404 13 C11 0.0754 1.2660 -3.2967 C.2 1 noname -0.0616 14 C12 0.6194 1.9200 -2.1962 C.2 1 noname -0.0648 15 C13 3.8252 -1.8039 -1.4199 C.3 1 noname 0.0607 16 C14 4.3657 -3.1707 -1.9322 C.3 1 noname 0.0212 17 C15 1.2454 -2.0589 2.0830 C.2 1 noname -0.0477 18 C16 -0.4847 -0.9451 0.7922 C.2 1 noname -0.0477 19 C17 0.2793 -2.3914 3.0538 C.2 1 noname -0.0580 20 C18 -1.4436 -1.2733 1.7513 C.2 1 noname -0.0580 21 C19 -1.0582 -1.9911 2.8908 C.2 1 noname -0.0610 22 C20 5.4361 -4.2726 -3.9048 C.3 1 noname -0.0135 23 C21 6.4852 -2.5153 -2.9453 C.3 1 noname -0.0135 24 H1 2.5872 -0.1914 0.4836 H 1 noname 0.0707 25 H2 1.6892 -3.9524 -3.8479 H 1 noname 0.0239 26 H3 1.1766 -2.5466 -4.7744 H 1 noname 0.0239 27 H4 -1.0732 -3.9169 -3.3500 H 1 noname 0.0239 28 H5 -1.6863 -2.3932 -2.6646 H 1 noname 0.0239 29 H6 -1.0268 -2.4645 -4.2803 H 1 noname 0.0239 30 H7 0.4670 -4.5731 -1.7906 H 1 noname 0.0239 31 H8 -0.2755 -3.4077 -0.7200 H 1 noname 0.0239 32 H9 1.4514 -3.6175 -0.8299 H 1 noname 0.0239 33 H10 2.5198 -2.4776 -3.6983 H 1 noname 0.0239 34 H11 -0.2085 -0.4970 -4.2476 H 1 noname 0.0625 35 H12 1.6439 1.6760 -0.3823 H 1 noname 0.0626 36 H13 -0.3850 1.8046 -4.0363 H 1 noname 0.0622 37 H14 0.5610 2.9400 -2.1159 H 1 noname 0.0622 38 H15 3.4320 -1.2315 -2.2516 H 1 noname 0.0580 39 H16 4.6389 -1.2111 -1.0470 H 1 noname 0.0580 40 H17 3.5113 -3.8420 -2.0848 H 1 noname 0.0454 41 H18 4.9872 -3.6175 -1.1563 H 1 noname 0.0454 42 H19 2.2129 -2.3652 2.2235 H 1 noname 0.0626 43 H20 -0.8265 -0.4225 -0.0147 H 1 noname 0.0626 44 H21 0.5532 -2.9185 3.8827 H 1 noname 0.0622 45 H22 -2.4134 -0.9795 1.6147 H 1 noname 0.0622 46 H23 -1.7572 -2.2144 3.5982 H 1 noname 0.0622 47 H24 7.0225 -2.4199 -3.8889 H 1 noname 0.0394 48 H25 6.0010 -4.0535 -4.8109 H 1 noname 0.0394 49 H26 4.5032 -4.7702 -4.1697 H 1 noname 0.0394 50 H27 6.0244 -4.9238 -3.2584 H 1 noname 0.0394 51 H28 6.4197 -1.5394 -2.4643 H 1 noname 0.0394 52 H29 7.0175 -3.2071 -2.2925 H 1 noname 0.0394 @BOND 1 1 6 1 2 1 15 1 3 2 16 1 4 2 22 1 5 2 23 1 6 3 4 1 7 3 7 1 8 3 8 1 9 3 9 1 10 4 5 1 11 4 10 2 12 5 6 1 13 5 11 2 14 6 12 1 15 6 24 1 16 7 30 1 17 7 31 1 18 7 32 1 19 8 25 1 20 8 26 1 21 8 33 1 22 9 27 1 23 9 28 1 24 9 29 1 25 10 13 1 26 10 34 1 27 11 14 1 28 11 35 1 29 12 17 2 30 12 18 1 31 13 14 2 32 13 36 1 33 14 37 1 34 15 16 1 35 15 38 1 36 15 39 1 37 16 40 1 38 16 41 1 39 17 19 1 40 17 42 1 41 18 20 2 42 18 43 1 43 19 21 2 44 19 44 1 45 20 21 1 46 20 45 1 47 21 46 1 48 22 48 1 49 22 49 1 50 22 50 1 51 23 47 1 52 23 51 1 53 23 52 1 @SUBSTRUCTURE 1 noname 1