@MOLECULE 91936924 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4397 -2.2757 -2.5702 O.3 1 noname -0.2043 2 O2 -1.8690 -0.6780 5.9748 O.3 1 noname -0.3773 3 O3 -3.5558 -0.0778 9.1940 O.3 1 noname -0.3757 4 O4 -3.2007 -1.6465 -1.1976 O.2 1 noname -0.2503 5 N1 -1.3761 -2.0608 2.5637 N.3 1 noname -0.3009 6 C1 -0.9818 -1.0999 -0.3087 C.3 1 noname 0.0836 7 C2 -0.1426 -2.2818 0.3009 C.3 1 noname -0.0211 8 C3 -2.0602 -0.4769 0.6413 C.3 1 noname -0.0211 9 C4 -2.5049 -1.3912 1.8174 C.3 1 noname -0.0003 10 C5 -0.0712 -2.3013 1.8592 C.3 1 noname -0.0003 11 C6 0.0302 -0.0307 -0.7381 C.2 1 noname -0.0480 12 C7 -1.0651 -1.3620 3.8265 C.3 1 noname 0.0218 13 C8 -1.9654 -1.6905 -1.3836 C.2 1 noname 0.1454 14 C9 -2.1495 -1.5494 4.9039 C.3 1 noname 0.0595 15 C10 0.5084 0.0295 -2.0788 C.2 1 noname -0.0527 16 C11 0.6459 0.9098 0.1592 C.2 1 noname -0.0527 17 C12 -2.5622 -0.0390 8.1664 C.3 1 noname 0.0810 18 C13 -1.3376 -0.6625 8.8444 C.3 1 noname -0.0223 19 C14 -2.9361 -0.8348 6.9085 C.3 1 noname 0.0730 20 C15 -1.3734 -0.0404 10.2320 C.3 1 noname -0.0270 21 C16 -2.8643 0.2748 10.4062 C.3 1 noname 0.0473 22 C17 1.5263 0.8953 -2.4974 C.2 1 noname -0.0594 23 C18 1.6614 1.7981 -0.2624 C.2 1 noname -0.0594 24 C19 2.1220 1.7930 -1.5854 C.2 1 noname -0.0613 25 C20 -2.1439 -3.3263 -3.2158 C.3 1 noname 0.0536 26 C21 -1.2629 -4.5762 -3.2645 C.3 1 noname -0.0409 27 H1 -2.9334 -0.1851 0.0578 H 1 noname 0.0294 28 H2 -0.5402 -3.2318 -0.0565 H 1 noname 0.0294 29 H3 -1.5862 0.3902 1.1013 H 1 noname 0.0294 30 H4 0.8684 -2.2522 -0.1053 H 1 noname 0.0294 31 H5 -3.1957 -2.1488 1.4476 H 1 noname 0.0431 32 H6 -3.0797 -0.7791 2.5124 H 1 noname 0.0431 33 H7 0.3519 -3.2491 2.1917 H 1 noname 0.0431 34 H8 0.5847 -1.4862 2.1648 H 1 noname 0.0431 35 H9 -0.9287 -0.2987 3.6293 H 1 noname 0.0454 36 H10 -0.1187 -1.7251 4.2272 H 1 noname 0.0454 37 H11 -3.1253 -1.3060 4.4835 H 1 noname 0.0579 38 H12 -2.2113 -2.5859 5.2353 H 1 noname 0.0579 39 H13 0.1330 -0.5739 -2.7918 H 1 noname 0.0625 40 H14 0.3609 0.9608 1.1518 H 1 noname 0.0625 41 H15 -2.3656 0.9943 7.8511 H 1 noname 0.0627 42 H16 -1.4769 -1.7405 8.9258 H 1 noname 0.0294 43 H17 -0.4055 -0.4769 8.3105 H 1 noname 0.0294 44 H18 -3.8542 -0.4305 6.4823 H 1 noname 0.0593 45 H19 -3.1176 -1.8865 7.1303 H 1 noname 0.0593 46 H20 -1.0701 -0.7823 10.9707 H 1 noname 0.0291 47 H21 -0.7945 0.8831 10.2406 H 1 noname 0.0291 48 H22 -3.2645 -0.3084 11.2355 H 1 noname 0.0566 49 H23 -2.9664 1.3502 10.5515 H 1 noname 0.0566 50 H24 1.8563 0.8842 -3.4640 H 1 noname 0.0622 51 H25 2.0865 2.4668 0.4046 H 1 noname 0.0622 52 H26 2.8775 2.4137 -1.9115 H 1 noname 0.0622 53 H27 -3.0564 -3.5463 -2.6618 H 1 noname 0.0570 54 H28 -2.3995 -3.0223 -4.2309 H 1 noname 0.0570 55 H29 -1.8034 -5.3827 -3.7601 H 1 noname 0.0254 56 H30 -1.0072 -4.8803 -2.2494 H 1 noname 0.0254 57 H31 -0.3503 -4.3563 -3.8186 H 1 noname 0.0254 @BOND 1 1 13 1 2 1 25 1 3 2 14 1 4 2 19 1 5 3 17 1 6 3 21 1 7 4 13 2 8 5 9 1 9 5 10 1 10 5 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 6 13 1 15 7 10 1 16 7 28 1 17 7 30 1 18 8 9 1 19 8 27 1 20 8 29 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 15 2 26 11 16 1 27 12 14 1 28 12 35 1 29 12 36 1 30 14 37 1 31 14 38 1 32 15 22 1 33 15 39 1 34 16 23 2 35 16 40 1 36 17 18 1 37 17 19 1 38 17 41 1 39 18 20 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 20 21 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 22 24 2 50 22 50 1 51 23 24 1 52 23 51 1 53 24 52 1 54 25 26 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1