@MOLECULE 91827137 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2252 -0.7795 3.2977 O.3 1 noname 0.0000 2 O2 -5.4833 -2.3452 -0.6497 O.3 1 noname 0.0000 3 O3 -8.7890 -4.1359 -4.6367 O.3 1 noname 0.0000 4 N1 -1.7777 0.5942 0.4165 N.3 1 noname 0.0000 5 C1 -0.0861 1.4482 2.2551 C.3 1 noname 0.0000 6 C2 -1.0309 -0.5990 0.9777 C.3 1 noname 0.0000 7 C3 -0.8135 1.6003 -0.2073 C.3 1 noname 0.0000 8 C4 -2.5751 1.2591 1.5331 C.3 1 noname 0.0000 9 C5 0.0378 -0.1300 2.0627 C.3 1 noname 0.0000 10 C6 0.2185 2.1484 0.8728 C.3 1 noname 0.0000 11 C7 -1.5776 1.7886 2.6619 C.3 1 noname 0.0000 12 C8 -2.6573 0.1177 -0.6445 C.3 1 noname 0.0000 13 C9 -3.6443 -0.9003 -0.0698 C.3 1 noname 0.0000 14 C10 -4.5672 -1.4003 -1.1830 C.3 1 noname 0.0000 15 C11 -6.2977 -2.7863 -1.6319 C.2 1 noname 0.0000 16 C12 -7.2839 -3.7239 -1.3483 C.2 1 noname 0.0000 17 C13 -6.1500 -2.3029 -2.9267 C.2 1 noname 0.0000 18 C14 -8.1224 -4.1781 -2.3596 C.2 1 noname 0.0000 19 C15 -6.9885 -2.7571 -3.9380 C.2 1 noname 0.0000 20 C16 -7.9747 -3.6947 -3.6545 C.2 1 noname 0.0000 21 H1 0.6033 1.7995 3.0228 H 1 noname 0.0000 22 H2 -1.7394 -1.2867 1.4393 H 1 noname 0.0000 23 H3 -0.4891 -1.1222 0.1898 H 1 noname 0.0000 24 H4 -3.2645 0.5353 1.9678 H 1 noname 0.0000 25 H5 -3.1488 2.1057 1.1561 H 1 noname 0.0000 26 H6 -1.3782 2.4333 -0.6259 H 1 noname 0.0000 27 H7 -0.2500 1.1396 -1.0187 H 1 noname 0.0000 28 H8 1.0549 -0.3490 1.7376 H 1 noname 0.0000 29 H9 -1.8143 1.3073 3.6108 H 1 noname 0.0000 30 H10 -1.7672 2.8478 2.8357 H 1 noname 0.0000 31 H11 0.0968 3.2266 0.9771 H 1 noname 0.0000 32 H12 1.2328 2.0061 0.4999 H 1 noname 0.0000 33 H13 -3.2073 0.9592 -1.0658 H 1 noname 0.0000 34 H14 -2.0616 -0.3546 -1.4256 H 1 noname 0.0000 35 H15 -4.2400 -0.4280 0.7113 H 1 noname 0.0000 36 H16 -3.0943 -1.7418 0.3515 H 1 noname 0.0000 37 H17 -0.1491 -1.7493 3.1795 H 1 noname 0.0000 38 H18 -5.1173 -0.5588 -1.6043 H 1 noname 0.0000 39 H19 -3.9716 -1.8726 -1.9641 H 1 noname 0.0000 40 H20 -7.3922 -4.0787 -0.3982 H 1 noname 0.0000 41 H21 -5.4263 -1.6148 -3.1348 H 1 noname 0.0000 42 H22 -8.8460 -4.8662 -2.1516 H 1 noname 0.0000 43 H23 -6.8801 -2.4024 -4.8882 H 1 noname 0.0000 44 H24 -8.5509 -3.6972 -5.4801 H 1 noname 0.0000 @BOND 1 9 1 1 2 1 37 1 3 2 14 1 4 2 15 1 5 3 20 1 6 3 44 1 7 4 6 1 8 4 7 1 9 4 8 1 10 4 12 1 11 5 9 1 12 5 10 1 13 5 11 1 14 5 21 1 15 6 9 1 16 6 22 1 17 6 23 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 11 1 22 8 24 1 23 8 25 1 24 9 28 1 25 10 31 1 26 10 32 1 27 11 29 1 28 11 30 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 1 33 13 35 1 34 13 36 1 35 14 38 1 36 14 39 1 37 15 16 2 38 15 17 1 39 16 18 1 40 16 40 1 41 17 19 2 42 17 41 1 43 18 20 2 44 18 42 1 45 19 20 1 46 19 43 1 @SUBSTRUCTURE 1 noname 1