@MOLECULE 76964712 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.8731 -4.2977 3.5643 O.3 1 noname -0.3892 2 O2 7.7418 -6.1729 2.6062 O.3 1 noname -0.2698 3 O3 2.2341 2.5013 3.0385 O.2 1 noname -0.2527 4 N1 4.9308 -2.3066 1.7760 N.3 1 noname -0.3090 5 N2 2.1677 1.5801 0.9284 N.3 1 noname -0.1123 6 N3 0.3481 2.5698 1.7180 N.3 1 noname -0.1182 7 C1 4.9154 -0.9320 1.2784 C.3 1 noname 0.0139 8 C2 3.4939 -0.3733 1.3673 C.3 1 noname -0.0216 9 C3 3.4778 1.0653 0.8465 C.3 1 noname 0.0139 10 C4 5.3812 -0.9118 -0.1788 C.3 1 noname -0.0471 11 C5 5.8552 -0.0722 2.1261 C.3 1 noname -0.0471 12 C6 6.2892 -2.8405 1.6911 C.3 1 noname 0.0241 13 C7 6.3053 -4.2790 2.2118 C.3 1 noname 0.0904 14 C8 1.2258 1.5082 -0.0186 C.2 1 noname 0.0048 15 C9 1.6297 2.2374 1.9766 C.2 1 noname 0.1253 16 C10 0.0691 2.1376 0.4832 C.2 1 noname 0.0051 17 C11 7.7269 -4.8377 2.1229 C.3 1 noname 0.0806 18 C12 1.3065 1.0385 -1.3580 C.2 1 noname -0.0264 19 C13 -1.0872 2.3381 -0.3191 C.2 1 noname -0.0277 20 C14 0.1581 1.2489 -2.1945 C.2 1 noname -0.0537 21 C15 -1.0231 1.8885 -1.6816 C.2 1 noname -0.0532 22 C16 8.9962 -6.6658 2.5278 C.2 1 noname 0.0118 23 C17 9.2599 -7.9647 2.9467 C.2 1 noname -0.0189 24 C18 10.5514 -8.4722 2.8660 C.2 1 noname -0.0346 25 C19 10.0239 -5.8745 2.0282 C.2 1 noname -0.0260 26 C20 8.2321 -8.7560 3.4463 C.2 1 noname -0.0367 27 C21 11.5792 -7.6809 2.3664 C.2 1 noname -0.0590 28 C22 11.3154 -6.3821 1.9475 C.2 1 noname -0.0472 29 C23 10.8151 -9.7711 3.2849 C.2 1 noname -0.0456 30 C24 8.4959 -10.0549 3.8652 C.2 1 noname -0.0544 31 C25 9.7874 -10.5624 3.7845 C.2 1 noname -0.0564 32 H1 2.8244 -0.9858 0.7634 H 1 noname 0.0298 33 H2 3.1621 -0.3877 2.4054 H 1 noname 0.0298 34 H3 3.8096 1.0796 -0.1916 H 1 noname 0.0441 35 H4 4.1473 1.6778 1.4504 H 1 noname 0.0441 36 H5 4.3031 -2.8809 1.2098 H 1 noname 0.1228 37 H6 5.3697 0.1130 -0.5498 H 1 noname 0.0249 38 H7 5.8437 0.9526 1.7551 H 1 noname 0.0249 39 H8 5.5234 -0.0866 3.1643 H 1 noname 0.0249 40 H9 6.8680 -0.4702 2.0628 H 1 noname 0.0249 41 H10 4.7117 -1.5244 -0.7827 H 1 noname 0.0249 42 H11 6.3939 -1.3099 -0.2422 H 1 noname 0.0249 43 H12 6.6210 -2.8261 0.6529 H 1 noname 0.0455 44 H13 6.9587 -2.2280 2.2950 H 1 noname 0.0455 45 H14 5.6358 -4.8915 1.6079 H 1 noname 0.0638 46 H15 8.0587 -4.8234 1.0848 H 1 noname 0.0599 47 H16 8.3964 -4.2252 2.7268 H 1 noname 0.0599 48 H17 -0.2578 3.0353 2.3156 H 1 noname 0.1385 49 H18 2.1431 0.5727 -1.7094 H 1 noname 0.0640 50 H19 -1.9255 2.7816 0.0564 H 1 noname 0.0639 51 H20 5.8834 -5.2192 3.8978 H 1 noname 0.2106 52 H21 0.1809 0.9401 -3.1663 H 1 noname 0.0623 53 H22 -1.8270 2.0249 -2.2943 H 1 noname 0.0623 54 H23 9.8304 -4.9214 1.7208 H 1 noname 0.0650 55 H24 7.2844 -8.3835 3.5056 H 1 noname 0.0630 56 H25 12.5269 -8.0534 2.3071 H 1 noname 0.0629 57 H26 12.0696 -5.8014 1.5808 H 1 noname 0.0623 58 H27 11.7629 -10.1436 3.2256 H 1 noname 0.0629 59 H28 7.7417 -10.6355 4.2319 H 1 noname 0.0622 60 H29 9.9809 -11.5156 4.0919 H 1 noname 0.0622 @BOND 1 13 1 1 2 1 51 1 3 2 17 1 4 2 22 1 5 3 15 2 6 4 7 1 7 4 12 1 8 4 36 1 9 5 9 1 10 5 14 1 11 5 15 1 12 6 15 1 13 6 16 1 14 6 48 1 15 7 8 1 16 7 10 1 17 7 11 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 37 1 24 10 41 1 25 10 42 1 26 11 38 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 43 1 31 12 44 1 32 13 17 1 33 13 45 1 34 14 16 1 35 14 18 2 36 16 19 2 37 17 46 1 38 17 47 1 39 18 20 1 40 18 49 1 41 19 21 1 42 19 50 1 43 20 21 2 44 20 52 1 45 21 53 1 46 22 23 1 47 22 25 2 48 23 24 1 49 23 26 2 50 24 27 1 51 24 29 2 52 25 28 1 53 25 54 1 54 26 30 1 55 26 55 1 56 27 28 2 57 27 56 1 58 28 57 1 59 29 31 1 60 29 58 1 61 30 31 2 62 30 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1