@MOLECULE 50315444 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.6036 -1.6811 -0.3027 O.2 1 noname -0.2792 2 C1 1.0947 -0.5443 -0.4087 C.2 1 noname 0.1083 3 C2 0.0193 0.0899 0.3453 C.2 1 noname 0.0287 4 C3 1.3947 0.5454 -1.3195 C.2 1 noname 0.0606 5 C4 -0.7330 -0.3943 1.4572 C.2 1 noname 0.0574 6 C5 -0.2550 1.3346 -0.2574 C.2 1 noname 0.0608 7 O2 0.4646 1.5099 -1.3855 O.3 1 noname -0.1810 8 C6 2.5676 0.6568 -1.9703 C.2 1 noname 0.0316 9 O3 -0.4730 -1.5960 2.0149 O.3 1 noname -0.2747 10 C7 -1.7754 0.4511 1.9548 C.2 1 noname 0.0003 11 C8 -1.2582 2.2039 0.2684 C.2 1 noname 0.0030 12 C9 3.0951 1.7527 -2.6300 C.2 1 noname -0.0078 13 C10 -2.0192 1.7390 1.3788 C.2 1 noname 0.0353 14 C11 4.0600 1.6955 -3.6394 C.2 1 noname -0.0759 15 C12 2.9062 3.1115 -2.3709 C.2 1 noname -0.0233 16 O4 -2.9864 2.5255 1.8967 O.3 1 noname -0.2805 17 N1 4.4464 2.9483 -3.9956 N.3 1 noname -0.0573 18 C13 4.5542 0.5232 -4.1993 C.2 1 noname -0.0335 19 C14 3.7914 3.8226 -3.2223 C.2 1 noname -0.0835 20 C15 2.0717 3.8218 -1.4514 C.2 1 noname -0.0372 21 C16 5.5159 0.5831 -5.2011 C.2 1 noname -0.0435 22 C17 4.0866 -0.7090 -3.7576 C.2 1 noname -0.0435 23 C18 3.9200 5.2387 -3.1932 C.2 1 noname -0.0439 24 C19 2.1644 5.2441 -1.4251 C.2 1 noname -0.0536 25 C20 6.0101 -0.5892 -5.7611 C.2 1 noname -0.0554 26 C21 4.5808 -1.8813 -4.3175 C.2 1 noname -0.0554 27 C22 3.0681 5.9478 -2.2840 C.2 1 noname -0.0511 28 C23 5.5426 -1.8214 -5.3193 C.2 1 noname -0.0603 29 H1 3.1653 -0.2547 -1.9622 H 1 noname 0.0659 30 H2 -0.4904 -1.5154 2.9713 H 1 noname 0.2182 31 H3 -2.3931 0.1089 2.7851 H 1 noname 0.0677 32 H4 -1.4369 3.1889 -0.1630 H 1 noname 0.0678 33 H5 -2.9463 2.4929 2.8553 H 1 noname 0.2181 34 H6 5.1111 3.1898 -4.7167 H 1 noname 0.1528 35 H7 1.3848 3.2944 -0.7895 H 1 noname 0.0629 36 H8 5.8826 1.5494 -5.5475 H 1 noname 0.0629 37 H9 3.3324 -0.7559 -2.9720 H 1 noname 0.0629 38 H10 4.6349 5.7540 -3.8347 H 1 noname 0.0642 39 H11 1.5326 5.8039 -0.7355 H 1 noname 0.0622 40 H12 6.7643 -0.5422 -6.5466 H 1 noname 0.0622 41 H13 4.2142 -2.8475 -3.9711 H 1 noname 0.0622 42 H14 3.1080 7.0364 -2.2453 H 1 noname 0.0623 43 H15 5.9301 -2.7407 -5.7584 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 19 1 23 18 21 2 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 23 27 2 30 24 27 1 31 25 28 2 32 26 28 1 33 8 29 1 34 9 30 1 35 10 31 1 36 11 32 1 37 16 33 1 38 17 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 45 26 41 1 46 27 42 1 47 28 43 1 @SUBSTRUCTURE 1 noname 1