@MOLECULE 72710773 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0890 7.0025 -1.1451 O.2 1 noname -0.2922 2 O2 1.6411 4.3744 0.6306 O.2 1 noname -0.2934 3 N1 -0.5751 4.6917 0.3287 N.3 1 noname -0.0676 4 N2 0.9205 0.3047 0.6838 N.3 1 noname -0.0341 5 N3 -1.9411 7.8421 -0.1902 N.3 1 noname -0.0850 6 C1 -1.8929 5.9702 2.0238 C.3 1 noname -0.0139 7 C2 -0.7234 5.9960 0.9206 C.3 1 noname 0.0926 8 C3 -1.5990 4.9606 3.1624 C.3 1 noname -0.0582 9 C4 -1.9313 7.2823 2.8561 C.3 1 noname -0.0582 10 C5 -3.2890 5.5673 1.4241 C.3 1 noname -0.0582 11 C6 0.3547 2.4735 0.4975 C.2 1 noname 0.0069 12 C7 1.7312 -0.8649 0.7753 C.3 1 noname -0.0538 13 C8 -0.4243 0.3682 0.6179 C.2 1 noname -0.0728 14 C9 -0.8151 1.7032 0.4970 C.2 1 noname -0.0116 15 C10 -0.9034 6.9611 -0.1970 C.2 1 noname 0.0416 16 C11 0.5064 3.8762 0.4551 C.2 1 noname 0.0234 17 C12 2.0978 -1.3467 -0.6339 C.3 1 noname -0.0370 18 C13 1.4032 1.5658 0.6607 C.2 1 noname -0.0603 19 C14 2.9328 -2.6167 -0.5234 C.3 1 noname -0.0520 20 C15 -1.4013 -0.6539 0.6503 C.2 1 noname -0.0415 21 C16 -2.1783 2.0409 0.4167 C.2 1 noname -0.0336 22 C17 3.3134 -3.0758 -1.9295 C.3 1 noname -0.0561 23 C18 -2.7623 -0.3018 0.6183 C.2 1 noname -0.0508 24 C19 -3.1513 1.0357 0.4928 C.2 1 noname -0.0531 25 C20 4.1520 -4.3504 -1.8268 C.3 1 noname -0.0654 26 H1 0.2280 6.2593 1.4248 H 1 noname 0.0572 27 H2 -4.1144 5.6879 2.1223 H 1 noname 0.0236 28 H3 -3.5226 6.0816 0.4928 H 1 noname 0.0236 29 H4 -3.2190 4.5138 1.1533 H 1 noname 0.0236 30 H5 -2.7353 7.2238 3.5897 H 1 noname 0.0236 31 H6 -2.1063 8.1288 2.1920 H 1 noname 0.0236 32 H7 -0.9793 7.4145 3.3701 H 1 noname 0.0236 33 H8 -2.4162 4.9783 3.8835 H 1 noname 0.0236 34 H9 -1.5051 3.9585 2.7442 H 1 noname 0.0236 35 H10 -0.6691 5.2352 3.6604 H 1 noname 0.0236 36 H11 -1.3630 4.3298 -0.0860 H 1 noname 0.1322 37 H12 1.1807 -1.6488 1.2955 H 1 noname 0.0472 38 H13 2.6779 -0.6515 1.2715 H 1 noname 0.0472 39 H14 1.1869 -1.5584 -1.1939 H 1 noname 0.0283 40 H15 2.6541 -0.5859 -1.1813 H 1 noname 0.0283 41 H16 2.3952 1.8277 0.7519 H 1 noname 0.0799 42 H17 2.3477 -3.3947 -0.0330 H 1 noname 0.0267 43 H18 3.8431 -2.4470 0.0517 H 1 noname 0.0267 44 H19 -1.1245 -1.6293 0.7173 H 1 noname 0.0642 45 H20 -2.5197 2.9794 0.3219 H 1 noname 0.0629 46 H21 2.4088 -3.2811 -2.5019 H 1 noname 0.0264 47 H22 3.8946 -2.2975 -2.4241 H 1 noname 0.0264 48 H23 -2.5519 7.8240 0.5558 H 1 noname 0.1271 49 H24 -2.1242 8.4159 -0.9431 H 1 noname 0.1271 50 H25 -3.4763 -1.0256 0.6953 H 1 noname 0.0623 51 H26 -4.1353 1.2991 0.4625 H 1 noname 0.0622 52 H27 4.4281 -4.6852 -2.8267 H 1 noname 0.0230 53 H28 3.5716 -5.1282 -1.3306 H 1 noname 0.0230 54 H29 5.0540 -4.1464 -1.2499 H 1 noname 0.0230 @BOND 1 1 15 2 2 2 16 2 3 3 7 1 4 3 16 1 5 3 36 1 6 4 12 1 7 4 13 1 8 4 18 1 9 5 15 1 10 5 48 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 9 1 15 6 10 1 16 7 15 1 17 7 26 1 18 8 33 1 19 8 34 1 20 8 35 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 14 1 28 11 16 1 29 11 18 2 30 12 17 1 31 12 37 1 32 12 38 1 33 13 14 1 34 13 20 2 35 14 21 2 36 17 19 1 37 17 39 1 38 17 40 1 39 18 41 1 40 19 22 1 41 19 42 1 42 19 43 1 43 20 23 1 44 20 44 1 45 21 24 1 46 21 45 1 47 22 25 1 48 22 46 1 49 22 47 1 50 23 24 2 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1