@MOLECULE 71587743 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.6259 -2.5890 -1.0914 O.3 1 noname -0.3772 2 O2 2.7927 0.8781 1.8123 O.2 1 noname -0.2669 3 O3 4.9106 2.4304 0.0191 O.2 1 noname -0.2697 4 O4 4.3703 -2.1798 -3.7294 O.3 1 noname -0.2763 5 O5 1.4666 -2.4399 -6.7537 O.2 1 noname -0.2927 6 N1 3.0792 -1.7183 -0.1106 N.3 1 noname -0.1204 7 N2 2.9064 -3.7250 -5.9343 N.3 1 noname -0.0701 8 C1 2.1399 -2.1984 0.8525 C.3 1 noname 0.0586 9 C2 2.3931 -3.6709 1.2570 C.3 1 noname -0.0315 10 C3 3.5006 -0.4371 -0.1398 C.2 1 noname 0.0154 11 C4 4.2695 0.3340 -1.0098 C.2 1 noname 0.0936 12 C5 0.8905 -2.0135 0.1092 C.2 1 noname 0.0331 13 C6 3.6773 -3.8794 2.0828 C.3 1 noname -0.0543 14 C7 4.8388 0.1902 -2.3541 C.3 1 noname 0.0057 15 C8 3.3822 0.6554 0.7322 C.2 1 noname 0.1369 16 C9 4.2758 1.3537 -0.0756 C.2 1 noname 0.1480 17 C10 3.7552 0.0745 -3.3728 C.2 1 noname -0.0111 18 C11 -0.1445 -1.1454 0.4438 C.2 1 noname 0.0031 19 C12 3.8279 -5.3628 2.4260 C.3 1 noname -0.0653 20 C13 -0.5766 -2.1416 -1.5087 C.2 1 noname 0.0382 21 C14 3.5642 -1.1494 -4.0804 C.2 1 noname 0.0417 22 C15 -1.0852 -1.2502 -0.5671 C.2 1 noname -0.0085 23 C16 2.9116 1.1867 -3.6241 C.2 1 noname -0.0318 24 C17 2.5731 -1.2732 -5.0930 C.2 1 noname 0.0143 25 C18 1.9229 1.0855 -4.6166 C.2 1 noname -0.0581 26 C19 1.7699 -0.1148 -5.3383 C.2 1 noname -0.0110 27 C20 -1.2183 -2.5748 -2.7517 C.3 1 noname 0.0436 28 C21 2.3593 -2.4728 -5.8756 C.2 1 noname 0.0234 29 C22 3.9245 -4.4357 -5.2581 C.3 1 noname -0.0057 30 C23 2.2945 -4.5139 -6.9300 C.3 1 noname -0.0057 31 H1 2.1147 -1.5894 1.7651 H 1 noname 0.0540 32 H2 1.5363 -4.0465 1.8165 H 1 noname 0.0286 33 H3 2.4461 -4.2918 0.3627 H 1 noname 0.0286 34 H4 2.7967 -1.9861 -0.9991 H 1 noname 0.1290 35 H5 3.6160 -3.2980 3.0028 H 1 noname 0.0264 36 H6 4.5397 -3.5513 1.5025 H 1 noname 0.0264 37 H7 5.4671 -0.6998 -2.3892 H 1 noname 0.0368 38 H8 5.3755 1.1193 -2.5459 H 1 noname 0.0368 39 H9 -0.1942 -0.5420 1.2698 H 1 noname 0.0648 40 H10 4.7362 -5.5102 3.0101 H 1 noname 0.0230 41 H11 2.9655 -5.6908 3.0063 H 1 noname 0.0230 42 H12 3.8892 -5.9441 1.5060 H 1 noname 0.0230 43 H13 -1.9802 -0.7638 -0.5956 H 1 noname 0.0647 44 H14 2.9938 2.0789 -3.1039 H 1 noname 0.0626 45 H15 1.3272 1.9072 -4.8135 H 1 noname 0.0622 46 H16 1.0443 -0.1045 -6.0575 H 1 noname 0.0631 47 H17 -1.3763 -3.6529 -2.7225 H 1 noname 0.0300 48 H18 -0.5782 -2.3242 -3.5976 H 1 noname 0.0300 49 H19 -2.1781 -2.0698 -2.8603 H 1 noname 0.0300 50 H20 4.2347 -2.3929 -2.7825 H 1 noname 0.2182 51 H21 1.4485 -5.0500 -6.4999 H 1 noname 0.0399 52 H22 1.9448 -3.8718 -7.7383 H 1 noname 0.0399 53 H23 3.0173 -5.2298 -7.3215 H 1 noname 0.0399 54 H24 3.4978 -4.9512 -4.3977 H 1 noname 0.0399 55 H25 4.3693 -5.1653 -5.9349 H 1 noname 0.0399 56 H26 4.6914 -3.7386 -4.9205 H 1 noname 0.0399 @BOND 1 1 12 1 2 1 20 1 3 2 15 2 4 3 16 2 5 4 21 1 6 4 50 1 7 5 28 2 8 8 6 1 9 6 10 1 10 6 34 1 11 7 28 1 12 7 29 1 13 7 30 1 14 8 9 1 15 8 12 1 16 8 31 1 17 9 13 1 18 9 32 1 19 9 33 1 20 10 11 2 21 10 15 1 22 11 14 1 23 11 16 1 24 12 18 2 25 13 19 1 26 13 35 1 27 13 36 1 28 14 17 1 29 14 37 1 30 14 38 1 31 15 16 1 32 17 21 1 33 17 23 2 34 18 22 1 35 18 39 1 36 19 40 1 37 19 41 1 38 19 42 1 39 20 22 2 40 20 27 1 41 21 24 2 42 22 43 1 43 23 25 1 44 23 44 1 45 24 26 1 46 24 28 1 47 25 26 2 48 25 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 29 54 1 54 29 55 1 55 29 56 1 56 30 51 1 57 30 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1