@MOLECULE 91810531 66 67 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4182 -0.4261 -5.0979 O.3 1 noname -0.3450 2 O2 1.2377 0.9810 -6.0235 O.3 1 noname -0.3409 3 O3 -3.0250 1.0888 -4.9442 O.3 1 noname -0.3884 4 O4 0.1104 3.0285 -4.7345 O.3 1 noname -0.3849 5 O5 0.0753 3.7541 -0.5798 O.3 1 noname -0.3882 6 O6 -0.4794 3.0084 2.1760 O.3 1 noname -0.3872 7 O7 -1.7549 0.2150 2.1040 O.3 1 noname -0.3857 8 O8 1.8460 -1.0816 -9.0780 O.3 1 noname -0.3870 9 O9 4.0039 0.4522 -5.7551 O.3 1 noname -0.3878 10 O10 -3.9301 -1.1043 0.4141 O.3 1 noname -0.3918 11 O11 0.3315 1.0914 -10.4395 O.3 1 noname -0.3827 12 O12 4.1815 1.8398 -8.9914 O.3 1 noname -0.3934 13 O13 0.8150 3.6747 -8.9361 O.2 1 noname -0.2944 14 N1 -0.8191 1.4893 -2.0037 N.3 1 noname -0.3004 15 C1 -1.3429 0.7181 -3.1701 C.3 1 noname 0.0626 16 C2 -1.9073 1.6832 -4.2754 C.3 1 noname 0.1028 17 C3 -0.2409 -0.2843 -3.6949 C.3 1 noname 0.0760 18 C4 -1.7996 2.3589 -1.2877 C.3 1 noname 0.0549 19 C5 -0.8326 2.0878 -5.2725 C.3 1 noname 0.1323 20 C6 -0.1796 0.7815 -5.8079 C.3 1 noname 0.1867 21 C7 -1.1404 3.1446 -0.1370 C.3 1 noname 0.1017 22 C8 -0.9113 2.2144 1.0709 C.3 1 noname 0.1116 23 C9 -2.1965 1.4054 1.4503 C.3 1 noname 0.1059 24 C10 -2.9611 1.5819 -0.8822 C.2 1 noname -0.0450 25 C11 -0.3128 -1.7382 -3.1842 C.3 1 noname -0.0369 26 C12 -3.1335 1.0976 0.3584 C.2 1 noname -0.0320 27 C13 1.8816 0.0654 -6.9394 C.3 1 noname 0.1178 28 C14 1.1315 -0.0781 -8.3427 C.3 1 noname 0.1156 29 C15 3.4110 0.4424 -7.0491 C.3 1 noname 0.1060 30 C16 -4.2867 0.2564 0.6245 C.3 1 noname 0.0669 31 C17 0.9739 1.2694 -9.1784 C.3 1 noname 0.1377 32 C18 3.8458 1.8150 -7.6101 C.3 1 noname 0.0718 33 C19 0.5671 2.5374 -8.4851 C.2 1 noname 0.1451 34 H1 -2.2044 0.1194 -2.8567 H 1 noname 0.0520 35 H2 -2.2785 2.6304 -3.9132 H 1 noname 0.0647 36 H3 0.7785 0.0590 -3.4809 H 1 noname 0.0618 37 H4 -2.1440 3.1616 -1.9289 H 1 noname 0.0538 38 H5 -1.3842 2.6225 -6.0549 H 1 noname 0.0682 39 H6 -0.0177 2.0508 -2.2987 H 1 noname 0.1233 40 H7 -0.7370 0.6260 -6.7157 H 1 noname 0.0951 41 H8 -1.8164 3.9552 0.1554 H 1 noname 0.0648 42 H9 -0.0946 1.5324 0.8137 H 1 noname 0.0659 43 H10 -2.7516 2.0011 2.1781 H 1 noname 0.0677 44 H11 -3.6264 1.3974 -1.6066 H 1 noname 0.0594 45 H12 -0.1870 -1.7496 -2.1015 H 1 noname 0.0257 46 H13 -1.2815 -2.1664 -3.4419 H 1 noname 0.0257 47 H14 0.4793 -2.3259 -3.6482 H 1 noname 0.0257 48 H15 1.8618 -0.9095 -6.3995 H 1 noname 0.0661 49 H16 -3.7341 0.9035 -4.2936 H 1 noname 0.2106 50 H17 -0.3609 3.8426 -4.4597 H 1 noname 0.2108 51 H18 0.1554 -0.5822 -8.1846 H 1 noname 0.0661 52 H19 3.9049 -0.3432 -7.6109 H 1 noname 0.0653 53 H20 -5.0981 0.5279 -0.0508 H 1 noname 0.0612 54 H21 -4.5640 0.3341 1.6758 H 1 noname 0.0612 55 H22 -0.1179 4.3705 -1.3167 H 1 noname 0.2106 56 H23 -0.3289 2.4315 2.9537 H 1 noname 0.2107 57 H24 -1.2438 0.4529 2.9056 H 1 noname 0.2110 58 H25 1.9738 1.4520 -9.4920 H 1 noname 0.0708 59 H26 3.0671 2.5517 -7.4122 H 1 noname 0.0591 60 H27 4.7549 2.1044 -7.0830 H 1 noname 0.0591 61 H28 1.4230 -1.2086 -9.9529 H 1 noname 0.2107 62 H29 3.9191 -0.4361 -5.3501 H 1 noname 0.2106 63 H30 -4.7054 -1.6766 0.5925 H 1 noname 0.2104 64 H31 0.2182 2.5846 -7.5583 H 1 noname 0.1071 65 H32 -0.5680 0.7285 -10.2996 H 1 noname 0.2111 66 H33 4.4421 2.7490 -9.2480 H 1 noname 0.2101 @BOND 1 1 17 1 2 1 20 1 3 20 2 1 4 27 2 1 5 16 3 1 6 3 49 1 7 19 4 1 8 4 50 1 9 21 5 1 10 5 55 1 11 22 6 1 12 6 56 1 13 23 7 1 14 7 57 1 15 28 8 1 16 8 61 1 17 29 9 1 18 9 62 1 19 10 30 1 20 10 63 1 21 31 11 1 22 11 65 1 23 12 32 1 24 12 66 1 25 13 33 2 26 15 14 1 27 18 14 1 28 14 39 1 29 15 16 1 30 15 17 1 31 15 34 1 32 16 19 1 33 16 35 1 34 17 25 1 35 17 36 1 36 18 21 1 37 18 24 1 38 18 37 1 39 19 20 1 40 19 38 1 41 20 40 1 42 21 22 1 43 21 41 1 44 22 23 1 45 22 42 1 46 23 26 1 47 23 43 1 48 24 26 2 49 24 44 1 50 25 45 1 51 25 46 1 52 25 47 1 53 26 30 1 54 27 28 1 55 27 29 1 56 27 48 1 57 28 31 1 58 28 51 1 59 29 32 1 60 29 52 1 61 30 53 1 62 30 54 1 63 31 33 1 64 31 58 1 65 32 59 1 66 32 60 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1