@MOLECULE 50315465 46 50 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 0.0318 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 -0.0068 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 -0.0725 15 C12 2.9062 3.1115 -2.3709 C.2 1 noname -0.0224 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 -0.0516 18 C13 4.5542 0.5232 -4.1993 C.2 1 noname -0.0333 19 C14 3.7914 3.8226 -3.2223 C.2 1 noname -0.0810 20 C15 2.0717 3.8218 -1.4514 C.2 1 noname -0.0370 21 C16 5.3762 3.2714 -5.0051 C.3 1 noname -0.0652 22 C17 5.5159 0.5831 -5.2011 C.2 1 noname -0.0431 23 C18 4.0866 -0.7090 -3.7576 C.2 1 noname -0.0431 24 C19 3.9200 5.2387 -3.1932 C.2 1 noname -0.0430 25 C20 2.1644 5.2441 -1.4251 C.2 1 noname -0.0535 26 C21 6.0101 -0.5892 -5.7611 C.2 1 noname -0.0553 27 C22 4.5808 -1.8813 -4.3175 C.2 1 noname -0.0553 28 C23 3.0681 5.9478 -2.2840 C.2 1 noname -0.0509 29 C24 5.5426 -1.8214 -5.3193 C.2 1 noname -0.0600 30 H1 3.1653 -0.2547 -1.9622 H 1 noname 0.0659 31 H2 -0.4904 -1.5154 2.9713 H 1 noname 0.2182 32 H3 -2.3931 0.1089 2.7851 H 1 noname 0.0677 33 H4 -1.4369 3.1889 -0.1630 H 1 noname 0.0678 34 H5 -2.9463 2.4929 2.8553 H 1 noname 0.2181 35 H6 1.3848 3.2944 -0.7895 H 1 noname 0.0629 36 H7 5.7754 2.3544 -5.4384 H 1 noname 0.0436 37 H8 4.8815 3.8548 -5.7816 H 1 noname 0.0436 38 H9 6.1906 3.8548 -4.5756 H 1 noname 0.0436 39 H10 5.8826 1.5494 -5.5475 H 1 noname 0.0629 40 H11 3.3324 -0.7559 -2.9720 H 1 noname 0.0629 41 H12 4.6349 5.7540 -3.8347 H 1 noname 0.0642 42 H13 1.5326 5.8039 -0.7355 H 1 noname 0.0622 43 H14 6.7643 -0.5422 -6.5466 H 1 noname 0.0622 44 H15 4.2142 -2.8475 -3.9711 H 1 noname 0.0622 45 H16 3.1080 7.0364 -2.2453 H 1 noname 0.0623 46 H17 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 21 1 23 17 19 1 24 18 22 2 25 18 23 1 26 19 24 1 27 20 25 2 28 22 26 1 29 23 27 2 30 24 28 2 31 25 28 1 32 26 29 2 33 27 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 11 33 1 38 16 34 1 39 20 35 1 40 21 36 1 41 21 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 26 43 1 48 27 44 1 49 28 45 1 50 29 46 1 @SUBSTRUCTURE 1 noname 1