@MOLECULE 50305549 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.9806 -3.2204 1.5523 O.3 1 noname -0.3769 2 C1 2.2704 -2.2499 0.5055 C.3 1 noname 0.0655 3 C2 1.0556 -4.2905 1.1955 C.3 1 noname 0.0512 4 C3 0.9988 -1.6474 0.1464 C.2 1 noname -0.0350 5 C4 -0.1562 -3.8230 0.3054 C.3 1 noname -0.0023 6 C5 -0.1473 -2.3597 0.0696 C.2 1 noname 0.0027 7 C6 -1.3324 -1.6348 -0.0806 C.2 1 noname 0.0491 8 N1 -1.5207 -0.5473 0.7375 N.2 1 noname -0.2393 9 C7 -2.3721 -1.8881 -1.0167 C.2 1 noname 0.0176 10 C8 -2.6016 0.2934 0.7058 C.2 1 noname 0.0790 11 C9 -3.4655 -1.0222 -1.0420 C.2 1 noname 0.1119 12 C10 -2.6036 -2.8170 -2.0168 C.2 1 noname 0.0395 13 N2 -3.5839 0.0425 -0.2066 N.2 1 noname -0.2097 14 C11 -2.6947 1.3714 1.5783 C.2 1 noname -0.0098 15 N3 -4.3054 -1.4264 -2.0043 N.3 1 noname 0.0515 16 N4 -3.7876 -2.4785 -2.5676 N.2 1 noname -0.2790 17 C12 -3.8006 2.2121 1.5288 C.2 1 noname 0.0068 18 C13 -1.6819 1.6088 2.5003 C.2 1 noname -0.0326 19 C14 -5.4708 -0.8500 -2.3286 C.2 1 noname -0.0134 20 C15 -3.8937 3.2901 2.4014 C.2 1 noname 0.0107 21 C16 -1.7751 2.6868 3.3728 C.2 1 noname -0.0397 22 C17 -6.2458 -1.3783 -3.3545 C.2 1 noname -0.0423 23 C18 -5.9047 0.2763 -1.6392 C.2 1 noname -0.0423 24 O2 -4.9677 4.1066 2.3533 O.3 1 noname -0.2851 25 C19 -2.8809 3.5275 3.3234 C.2 1 noname -0.0150 26 C20 -7.4546 -0.7803 -3.6909 C.2 1 noname -0.0583 27 C21 -7.1136 0.8743 -1.9756 C.2 1 noname -0.0583 28 C22 -7.8885 0.3460 -3.0015 C.2 1 noname -0.0780 29 H1 2.8891 -1.4679 0.9456 H 1 noname 0.0611 30 H2 2.6267 -2.8022 -0.3641 H 1 noname 0.0611 31 H3 1.6541 -4.9735 0.5928 H 1 noname 0.0569 32 H4 0.6462 -4.6216 2.1499 H 1 noname 0.0569 33 H5 0.8974 -0.5863 -0.0814 H 1 noname 0.0603 34 H6 -0.0252 -4.2695 -0.6803 H 1 noname 0.0340 35 H7 -1.0672 -4.0129 0.8730 H 1 noname 0.0340 36 H8 -1.9736 -3.6553 -2.3140 H 1 noname 0.0864 37 H9 -4.5947 2.0260 0.8058 H 1 noname 0.0657 38 H10 -0.8147 0.9496 2.5391 H 1 noname 0.0630 39 H11 -0.9809 2.8729 4.0958 H 1 noname 0.0623 40 H12 -5.9055 -2.2614 -3.8951 H 1 noname 0.0643 41 H13 -5.2970 0.6906 -0.8347 H 1 noname 0.0643 42 H14 -5.2480 4.3196 3.2465 H 1 noname 0.2181 43 H15 -2.9539 4.3728 4.0076 H 1 noname 0.0650 44 H16 -8.0623 -1.1946 -4.4954 H 1 noname 0.0623 45 H17 -7.4538 1.7575 -1.4350 H 1 noname 0.0623 46 H18 -8.8365 0.8149 -3.2653 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 2 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 2 31 26 28 2 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 12 36 1 41 17 37 1 42 18 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1