@MOLECULE 57404070 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.0078 0.2947 -1.9719 O.2 1 noname -0.2931 2 N1 -0.4792 3.4449 -4.9537 N.3 1 noname -0.0300 3 C1 -0.4658 1.7150 -0.7459 C.3 1 noname 0.0345 4 C2 -0.4342 1.3288 1.8034 C.3 1 noname -0.0399 5 C3 -1.1983 3.6053 0.8427 C.3 1 noname -0.0399 6 C4 -2.6822 1.5080 0.5368 C.3 1 noname -0.0399 7 C5 -0.4356 3.2675 -0.4712 C.3 1 noname -0.0374 8 C6 -1.9465 1.1951 -0.7992 C.3 1 noname -0.0374 9 C7 0.2750 1.0102 0.4470 C.3 1 noname -0.0374 10 C8 -2.6672 3.0616 0.7437 C.3 1 noname -0.0475 11 C9 -1.9102 0.8091 1.7138 C.3 1 noname -0.0475 12 C10 -0.4565 2.8835 2.0180 C.3 1 noname -0.0475 13 C11 0.2526 1.2894 -2.0226 C.2 1 noname 0.1070 14 C12 0.1036 1.9936 -3.3251 C.2 1 noname 0.0005 15 C13 0.7661 1.6219 -4.4893 C.2 1 noname -0.0153 16 C14 -0.6558 3.1132 -3.6607 C.2 1 noname -0.0592 17 C15 0.3885 2.5658 -5.4696 C.2 1 noname -0.0747 18 C16 1.6657 0.5540 -4.7760 C.2 1 noname -0.0347 19 C17 -1.0924 4.5160 -5.6355 C.3 1 noname -0.0549 20 C18 0.9050 2.5281 -6.7966 C.2 1 noname -0.0417 21 C19 2.1677 0.4830 -6.1136 C.2 1 noname -0.0532 22 C20 -0.2193 5.7663 -5.5112 C.3 1 noname -0.0370 23 C21 1.7957 1.4551 -7.0950 C.2 1 noname -0.0508 24 C22 -0.8847 6.9286 -6.2510 C.3 1 noname -0.0520 25 C23 -0.0117 8.1789 -6.1267 C.3 1 noname -0.0561 26 C24 -0.6770 9.3411 -6.8665 C.3 1 noname -0.0654 27 H1 -3.7034 1.1353 0.4741 H 1 noname 0.0303 28 H2 -1.2068 4.6834 0.9914 H 1 noname 0.0303 29 H3 0.1019 0.8466 2.6199 H 1 noname 0.0303 30 H4 -2.4712 1.6766 -1.6243 H 1 noname 0.0279 31 H5 -1.9408 0.1189 -0.9725 H 1 noname 0.0279 32 H6 -0.8993 3.7932 -1.3059 H 1 noname 0.0279 33 H7 0.5953 3.6155 -0.4065 H 1 noname 0.0279 34 H8 0.2814 -0.0677 0.2848 H 1 noname 0.0279 35 H9 1.3038 1.3676 0.4901 H 1 noname 0.0279 36 H10 -3.2095 3.3120 1.6554 H 1 noname 0.0272 37 H11 -3.1830 3.5458 -0.0855 H 1 noname 0.0272 38 H12 -2.4236 1.0090 2.6543 H 1 noname 0.0272 39 H13 -1.9088 -0.2692 1.5542 H 1 noname 0.0272 40 H14 -0.9566 3.1133 2.9589 H 1 noname 0.0272 41 H15 0.5668 3.2546 2.0756 H 1 noname 0.0272 42 H16 -1.2641 3.6143 -3.0133 H 1 noname 0.0799 43 H17 1.9373 -0.1243 -4.0643 H 1 noname 0.0629 44 H18 -2.0716 4.7118 -5.1987 H 1 noname 0.0472 45 H19 -1.2091 4.2576 -6.6880 H 1 noname 0.0472 46 H20 0.6522 3.2286 -7.4936 H 1 noname 0.0642 47 H21 2.8015 -0.2734 -6.3719 H 1 noname 0.0622 48 H22 -0.1026 6.0248 -4.4587 H 1 noname 0.0283 49 H23 0.7599 5.5706 -5.9480 H 1 noname 0.0283 50 H24 2.1793 1.3784 -8.0370 H 1 noname 0.0623 51 H25 -1.8640 7.1243 -5.8142 H 1 noname 0.0267 52 H26 -1.0014 6.6701 -7.3035 H 1 noname 0.0267 53 H27 0.1051 8.4373 -5.0742 H 1 noname 0.0264 54 H28 0.9676 7.9831 -6.5635 H 1 noname 0.0264 55 H29 -0.0550 10.2319 -6.7780 H 1 noname 0.0230 56 H30 -1.6563 9.5369 -6.4297 H 1 noname 0.0230 57 H31 -0.7937 9.0827 -7.9190 H 1 noname 0.0230 @BOND 1 1 13 2 2 2 16 1 3 2 17 1 4 2 19 1 5 3 7 1 6 3 8 1 7 3 9 1 8 3 13 1 9 4 9 1 10 4 11 1 11 4 12 1 12 4 29 1 13 5 7 1 14 5 10 1 15 5 12 1 16 5 28 1 17 6 8 1 18 6 10 1 19 6 11 1 20 6 27 1 21 7 32 1 22 7 33 1 23 8 30 1 24 8 31 1 25 9 34 1 26 9 35 1 27 10 36 1 28 10 37 1 29 11 38 1 30 11 39 1 31 12 40 1 32 12 41 1 33 13 14 1 34 14 15 1 35 14 16 2 36 15 17 1 37 15 18 2 38 16 42 1 39 17 20 2 40 18 21 1 41 18 43 1 42 19 22 1 43 19 44 1 44 19 45 1 45 20 23 1 46 20 46 1 47 21 23 2 48 21 47 1 49 22 24 1 50 22 48 1 51 22 49 1 52 23 50 1 53 24 25 1 54 24 51 1 55 24 52 1 56 25 26 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 @SUBSTRUCTURE 1 noname 1