@MOLECULE 71587562 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0623 -6.3288 2.3877 O.2 1 noname -0.2954 2 O2 -0.0077 4.2654 -1.4893 O.2 1 noname -0.2681 3 N1 1.0301 -3.2318 0.7969 N.3 1 noname -0.2949 4 N2 -0.8528 2.5306 -0.2656 N.3 1 noname -0.1955 5 N3 -2.2806 -5.2121 0.3925 N.3 1 noname -0.0790 6 N4 -1.9684 4.7475 -0.7759 N.3 1 noname -0.0524 7 N5 -1.3211 -7.6651 -3.6348 N.3 1 noname -0.3092 8 C1 -0.7202 -1.6864 1.7917 C.3 1 noname 0.0013 9 C2 0.0820 -2.0826 0.4836 C.3 1 noname 0.0210 10 C3 -1.6451 -2.8777 2.1417 C.3 1 noname -0.0324 11 C4 -0.9439 -4.2556 2.2179 C.3 1 noname 0.0460 12 C5 0.7757 -0.8434 -0.1784 C.3 1 noname 0.0274 13 C6 0.3733 -4.4216 1.4115 C.3 1 noname 0.0100 14 C7 -1.4501 -0.3827 1.7557 C.2 1 noname -0.0289 15 C8 -1.0210 0.5775 0.8256 C.2 1 noname -0.0100 16 C9 -0.0152 0.3981 -0.0868 C.2 1 noname -0.0118 17 C10 1.7507 -3.8123 -0.3704 C.3 1 noname 0.0165 18 C11 -1.5022 1.8915 0.7421 C.2 1 noname -0.0178 19 C12 -1.8260 -5.3190 1.6819 C.2 1 noname 0.0394 20 C13 -2.4781 0.0346 2.6197 C.2 1 noname -0.0474 21 C14 0.0502 1.6244 -0.7486 C.2 1 noname -0.0362 22 C15 -2.4149 2.2998 1.7285 C.2 1 noname -0.0259 23 C16 -2.9664 1.3538 2.6228 C.2 1 noname -0.0471 24 C17 3.0309 -4.4297 -0.0901 C.2 1 noname -0.0860 25 C18 -0.9526 3.8224 -0.7871 C.2 1 noname 0.0360 26 C19 -2.7411 -6.2860 -0.4007 C.3 1 noname 0.0039 27 C20 3.6983 -5.0326 -1.0736 C.2 1 noname -0.0934 28 C21 -1.7845 -6.4023 -1.5952 C.3 1 noname -0.0273 29 C22 -2.2323 -7.5543 -2.4969 C.3 1 noname -0.0012 30 C23 -3.3252 4.6199 -0.3739 C.3 1 noname 0.0014 31 C24 -4.2401 4.9365 -1.5587 C.3 1 noname -0.0521 32 C25 -1.7490 -8.7660 -4.4965 C.3 1 noname -0.0136 33 C26 0.0340 -7.9237 -3.1506 C.3 1 noname -0.0136 34 H1 -0.0043 -1.5719 2.6080 H 1 noname 0.0369 35 H2 -0.6395 -2.3922 -0.2835 H 1 noname 0.0477 36 H3 -2.4634 -2.9258 1.4233 H 1 noname 0.0281 37 H4 -2.1438 -2.6771 3.0899 H 1 noname 0.0281 38 H5 -0.7175 -4.4200 3.2726 H 1 noname 0.0411 39 H6 0.9886 -1.0622 -1.2247 H 1 noname 0.0333 40 H7 1.7365 -0.6328 0.2913 H 1 noname 0.0333 41 H8 0.2410 -5.1949 0.6548 H 1 noname 0.0438 42 H9 1.1125 -4.9063 2.0492 H 1 noname 0.0438 43 H10 1.1043 -4.5295 -0.8763 H 1 noname 0.0474 44 H11 1.9194 -3.0460 -1.1270 H 1 noname 0.0474 45 H12 -2.8869 -0.6180 3.2876 H 1 noname 0.0625 46 H13 0.6970 1.8000 -1.5101 H 1 noname 0.0800 47 H14 -2.6618 3.2730 1.8352 H 1 noname 0.0642 48 H15 -3.6994 1.6494 3.2744 H 1 noname 0.0623 49 H16 3.4073 -4.4040 0.8253 H 1 noname 0.0583 50 H17 -2.1989 -4.3445 -0.0406 H 1 noname 0.1309 51 H18 -3.7465 -6.0670 -0.7603 H 1 noname 0.0433 52 H19 -2.7615 -7.2247 0.1529 H 1 noname 0.0433 53 H20 3.3185 -5.0561 -1.9876 H 1 noname 0.0535 54 H21 4.5737 -5.4569 -0.8903 H 1 noname 0.0535 55 H22 -1.7963 -5.4714 -2.1621 H 1 noname 0.0293 56 H23 -0.7742 -6.5951 -1.2342 H 1 noname 0.0293 57 H24 -1.7192 5.6295 -1.0934 H 1 noname 0.1326 58 H25 -3.2426 -7.3616 -2.8579 H 1 noname 0.0430 59 H26 -2.2205 -8.4852 -1.9300 H 1 noname 0.0430 60 H27 -3.5302 5.3159 0.4395 H 1 noname 0.0430 61 H28 -3.5094 3.6004 -0.0349 H 1 noname 0.0430 62 H29 -5.2809 4.8386 -1.2504 H 1 noname 0.0243 63 H30 -4.0559 5.9559 -1.8977 H 1 noname 0.0243 64 H31 -4.0351 4.2405 -2.3722 H 1 noname 0.0243 65 H32 0.7134 -8.0063 -3.9989 H 1 noname 0.0394 66 H33 0.0458 -8.8546 -2.5837 H 1 noname 0.0394 67 H34 0.3530 -7.1030 -2.5082 H 1 noname 0.0394 68 H35 -1.0696 -8.8486 -5.3448 H 1 noname 0.0394 69 H36 -2.7593 -8.5732 -4.8575 H 1 noname 0.0394 70 H37 -1.7372 -9.6968 -3.9295 H 1 noname 0.0394 @BOND 1 1 19 2 2 2 25 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 18 1 7 4 21 1 8 4 25 1 9 5 19 1 10 5 26 1 11 5 50 1 12 6 25 1 13 6 30 1 14 6 57 1 15 7 29 1 16 7 32 1 17 7 33 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 19 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 2 36 14 20 1 37 15 16 1 38 15 18 1 39 16 21 2 40 17 24 1 41 17 43 1 42 17 44 1 43 18 22 2 44 20 23 2 45 20 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 23 48 1 50 24 27 2 51 24 49 1 52 26 28 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 29 1 58 28 55 1 59 28 56 1 60 29 58 1 61 29 59 1 62 30 31 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 68 1 69 32 69 1 70 32 70 1 71 33 65 1 72 33 66 1 73 33 67 1 @SUBSTRUCTURE 1 noname 1