@MOLECULE 90478781 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.6447 11.5146 -6.0738 O.3 1 noname -0.3746 2 O2 7.8215 12.9077 -1.4771 O.3 1 noname -0.3847 3 O3 2.8905 12.1397 -3.6591 O.2 1 noname -0.2824 4 O4 2.5066 10.2463 -5.6444 O.3 1 noname -0.2757 5 O5 3.3178 14.2377 -2.5791 O.3 1 noname -0.2829 6 O6 4.2732 8.4646 -1.7367 O.2 1 noname -0.2815 7 O7 3.5295 16.5562 -1.7528 O.3 1 noname -0.2804 8 O8 1.8746 7.6504 -2.6811 O.2 1 noname -0.2871 9 N1 6.1834 7.7708 -4.3057 N.3 1 noname -0.2990 10 N2 1.6486 7.7745 -4.9255 N.3 1 noname -0.0619 11 N3 -0.0213 6.9413 -6.3866 N.3 1 noname -0.2902 12 C1 5.8927 10.3165 -4.3182 C.3 1 noname 0.0252 13 C2 6.5128 12.7745 -3.6308 C.3 1 noname 0.0234 14 C3 6.8954 11.2731 -3.6083 C.3 1 noname -0.0346 15 C4 4.5266 10.9282 -4.7627 C.3 1 noname 0.1784 16 C5 5.7918 8.9708 -3.4896 C.3 1 noname 0.0797 17 C6 7.4906 13.6081 -2.6889 C.3 1 noname 0.0948 18 C7 5.0624 12.9653 -3.3882 C.2 1 noname 0.0867 19 C8 4.1329 12.0361 -3.8852 C.2 1 noname 0.1336 20 C9 3.4521 9.9367 -4.7603 C.2 1 noname 0.0466 21 C10 6.8645 14.8910 -2.2010 C.2 1 noname -0.0089 22 C11 4.4191 8.8367 -2.9268 C.2 1 noname 0.1524 23 C12 4.6263 14.0672 -2.7486 C.2 1 noname 0.0086 24 C13 3.3628 8.9634 -3.8255 C.2 1 noname 0.1185 25 C14 5.4472 15.0624 -2.2497 C.2 1 noname 0.0107 26 C15 8.8614 13.7965 -3.4234 C.3 1 noname -0.0312 27 C16 7.6268 15.9225 -1.5910 C.2 1 noname -0.0525 28 C17 6.0882 6.5234 -3.4747 C.3 1 noname -0.0129 29 C18 7.5984 7.8545 -4.8222 C.3 1 noname -0.0129 30 C19 4.8565 16.2564 -1.7467 C.2 1 noname 0.0238 31 C20 2.2880 8.0868 -3.7845 C.2 1 noname 0.0571 32 C21 7.0197 17.0870 -1.0951 C.2 1 noname -0.0444 33 C22 5.6372 17.2497 -1.1777 C.2 1 noname -0.0245 34 C23 0.4296 7.0714 -5.0091 C.3 1 noname 0.0553 35 C24 -1.1952 6.0779 -6.3404 C.3 1 noname -0.0005 36 C25 -0.5907 8.1909 -6.9098 C.3 1 noname -0.0005 37 C26 -1.7367 6.2421 -7.7559 C.3 1 noname -0.0391 38 C27 -1.4188 7.7018 -8.0981 C.3 1 noname -0.0391 39 H1 6.3187 10.1399 -5.2978 H 1 noname 0.0362 40 H2 6.6661 13.0884 -4.6680 H 1 noname 0.0387 41 H3 7.8881 11.1061 -4.0432 H 1 noname 0.0279 42 H4 6.9789 11.0039 -2.5589 H 1 noname 0.0279 43 H5 6.4875 8.9513 -2.6375 H 1 noname 0.0557 44 H6 8.7290 14.3273 -4.3661 H 1 noname 0.0263 45 H7 9.3346 12.8383 -3.6344 H 1 noname 0.0263 46 H8 9.5821 14.3414 -2.8210 H 1 noname 0.0263 47 H9 4.7931 10.7596 -6.6867 H 1 noname 0.2120 48 H10 6.9717 12.7383 -1.0200 H 1 noname 0.2113 49 H11 8.6369 15.8512 -1.4776 H 1 noname 0.0626 50 H12 6.3327 5.6448 -4.0669 H 1 noname 0.0394 51 H13 5.0788 6.3610 -3.0993 H 1 noname 0.0394 52 H14 6.7661 6.5862 -2.6126 H 1 noname 0.0394 53 H15 7.8337 6.9631 -5.4097 H 1 noname 0.0394 54 H16 7.7869 8.6839 -5.5022 H 1 noname 0.0394 55 H17 8.3040 7.9584 -3.9849 H 1 noname 0.0394 56 H18 1.7249 9.7363 -5.4232 H 1 noname 0.2179 57 H19 3.1165 14.2894 -1.6214 H 1 noname 0.2182 58 H20 7.5742 17.8229 -0.6672 H 1 noname 0.0623 59 H21 5.1781 18.0883 -0.8245 H 1 noname 0.0650 60 H22 2.0297 8.0812 -5.7626 H 1 noname 0.1327 61 H23 3.3920 17.4379 -1.3478 H 1 noname 0.2182 62 H24 -0.3303 7.5911 -4.4256 H 1 noname 0.0604 63 H25 0.5466 6.1026 -4.5234 H 1 noname 0.0604 64 H26 -1.9145 6.4805 -5.6272 H 1 noname 0.0431 65 H27 -0.9783 5.0550 -6.0324 H 1 noname 0.0431 66 H28 -1.2517 8.6299 -6.1625 H 1 noname 0.0431 67 H29 0.1593 8.9467 -7.1431 H 1 noname 0.0431 68 H30 -2.3460 8.2721 -8.1541 H 1 noname 0.0280 69 H31 -0.8745 7.7373 -9.0418 H 1 noname 0.0280 70 H32 -2.8170 6.0971 -7.7507 H 1 noname 0.0280 71 H33 -1.1934 5.5826 -8.4326 H 1 noname 0.0280 @BOND 1 15 1 1 2 1 47 1 3 17 2 1 4 2 48 1 5 3 19 2 6 4 20 1 7 4 56 1 8 5 23 1 9 5 57 1 10 6 22 2 11 7 30 1 12 7 61 1 13 8 31 2 14 16 9 1 15 9 28 1 16 9 29 1 17 10 31 1 18 10 34 1 19 10 60 1 20 11 34 1 21 11 35 1 22 11 36 1 23 12 14 1 24 12 15 1 25 12 16 1 26 12 39 1 27 13 14 1 28 13 17 1 29 13 18 1 30 13 40 1 31 14 41 1 32 14 42 1 33 15 19 1 34 15 20 1 35 16 22 1 36 16 43 1 37 17 21 1 38 17 26 1 39 18 19 1 40 18 23 2 41 20 24 2 42 21 25 2 43 21 27 1 44 22 24 1 45 23 25 1 46 24 31 1 47 25 30 1 48 26 44 1 49 26 45 1 50 26 46 1 51 27 32 2 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 33 2 60 32 33 1 61 32 58 1 62 33 59 1 63 34 62 1 64 34 63 1 65 35 37 1 66 35 64 1 67 35 65 1 68 36 38 1 69 36 66 1 70 36 67 1 71 37 38 1 72 37 70 1 73 37 71 1 74 38 68 1 75 38 69 1 @SUBSTRUCTURE 1 noname 1